Primary working directories : /scratch/8203981 Secondary working directories : /scratch/8203981 Wavefunction directory : /groups/kemi/otkjaer/research/hydroperoxide/no-methyl/23-hp/rs/p-via-16ooh-15/avtz/f12/ Main file repository : /groups/kemi/otkjaer/research/hydroperoxide/no-methyl/23-hp/rs/p-via-16ooh-15/avtz/f12/ SHA1 : 2c68d29c09da70e1723824271fadde4bcd5f07a0 ARCHNAME : Linux/x86_64 FC : /users/software/kemi/intel/Compiler/composer_xe_2011_sp1.13.367/bin/intel64/ifort FCVERSION : 12.1.6 BLASLIB : -L/users/software/kemi/intel/Compiler/composer_xe_2011_sp1.13.367/mkl/lib/intel64 -lmkl_intel_ilp64 -lmkl_sequential -lmkl_core id : kiku Nodes nprocs node121.steno.dcsc.ku.dk 7 Number of processes for MPI-2 version of Molpro: nprocs(total)= 8 nprocs(compute)= 7 nprocs(helper)= 1 ga_uses_ma=false, calling ma_init with nominal heap. GA-space will be limited to 8.0 MW (determined by -G option) Using customized tuning parameters: mindgm=20; mindgv=20; mindgc=8; mindgr=1; noblas=0; minvec=7 default implementation of scratch files=sf geometry={angstrom H 0.0106550419 -2.249038974 1.7796128502 C -0.5080447689 -2.200885995 0.8226337496 H 0.1086147852 -2.6980457444 0.074814883 H -1.4518141142 -2.7349371197 0.9093578182 C -0.7577513519 -0.7532840078 0.4463771102 H -1.4535781485 -0.3064409577 1.1591364857 C 0.5381982519 0.0657121489 0.431426577 H 0.9356757737 0.096402819 1.4529865453 C 1.560489549 -0.4425421142 -0.5151712606 H 1.2183778628 -0.9650571878 -1.3987101947 C 2.9777454443 -0.0265356319 -0.4057752583 H 3.6390895988 -0.7030659882 -0.9458312336 H 3.2999024688 0.0213517985 0.6368414889 H 3.1276663339 0.9772832462 -0.8225539506 O -1.3883832413 -0.7850173212 -0.8287686253 O -2.0314917079 0.4648945488 -1.0658355468 H -1.3297985102 0.9633084776 -1.5033464718 O 0.3047004068 1.4307993067 0.0239173884 O -0.5368568425 2.0702306325 0.9798447743 H -1.4140458317 1.9008080637 0.6093498709 } 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= 1.16 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/node121.steno.dcsc.ku.dk(x86_64) 64 bit mpp version DATE: 25-Nov-17 TIME: 22:24:18 ********************************************************************************************************************************** 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 0.020135111 -4.250067720 3.362980907 2 C 6.00 -0.960065476 -4.159071777 1.554552493 3 H 1.00 0.205252198 -5.098567547 0.141379639 4 H 1.00 -2.743531070 -5.168282143 1.718437232 5 C 6.00 -1.431942531 -1.423500474 0.843530490 6 H 1.00 -2.746864611 -0.579089486 2.190450507 7 C 6.00 1.017047301 0.124177965 0.815278076 8 H 1.00 1.768170960 0.182174926 2.745746643 9 C 6.00 2.948897879 -0.836283397 -0.973532593 10 H 1.00 2.302400485 -1.823693786 -2.643179205 11 C 6.00 5.627123379 -0.050145077 -0.766804109 12 H 1.00 6.876882709 -1.328602170 -1.787361998 13 H 1.00 6.235911926 0.040349052 1.203456003 14 H 1.00 5.910432802 1.846797688 -1.554401695 15 O 8.00 -2.623664092 -1.483467745 -1.566145728 16 O 8.00 -3.838962966 0.878523377 -2.014137285 17 H 1.00 -2.512954994 1.820389203 -2.840913112 18 O 8.00 0.575800321 2.703818839 0.045197314 19 O 8.00 -1.014512404 3.912168924 1.851638275 20 H 1.00 -2.672159359 3.592006669 1.151504374 Bond lengths in Bohr (Angstrom) 1-2 2.059001403 2-3 2.058561414 2-4 2.055751273 2-5 2.865583815 5-6 2.063066535 ( 1.089576616) ( 1.089343784) ( 1.087856721) ( 1.516401645) ( 1.091727791) 5- 7 2.897181034 5-15 2.688928379 7- 8 2.072259464 7- 9 2.802566020 7-18 2.728052477 ( 1.533122173) ( 1.422919615) ( 1.096592480) ( 1.483054065) ( 1.443623196) 9-10 2.044665734 9-11 2.798864405 11-12 2.058613448 11-13 2.064155419 11-14 2.073394811 ( 1.081990506) ( 1.481095254) ( 1.089371319) ( 1.092304003) ( 1.097193279) 15-16 2.693816967 16-17 1.824545599 18-19 2.693034244 19-20 1.827699312 ( 1.425506544) ( 0.965507948) ( 1.425092345) ( 0.967176821) Bond angles 1-2-3 108.25735128 1-2-4 108.74083547 1-2-5 109.78614015 2-5-6 109.49289370 2- 5- 7 111.91237166 2- 5-15 105.90527737 3- 2- 4 108.77081940 3- 2- 5 111.01188044 4- 2- 5 110.21647264 5- 7- 8 108.19543845 5- 7- 9 113.94301012 5- 7-18 111.78778958 5-15-16 109.23376693 6- 5- 7 109.05538301 6- 5-15 108.16302217 7- 5-15 112.19799139 7- 9-10 117.95354563 7- 9-11 121.07773175 7-18-19 109.29604720 8- 7- 9 110.75307773 8- 7-18 107.16531056 9- 7-18 104.79625889 9-11-12 111.70765657 9-11-13 111.40983612 9-11-14 111.07980156 10- 9-11 119.90177474 12-11-13 108.74609967 12-11-14 107.27204824 13-11-14 106.38976895 15-16-17 101.54377573 18-19-20 101.53870590 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 511.53855966 Eigenvalues of metric 1 0.204E+00 0.212E+00 0.230E+00 0.270E+00 0.292E+00 0.344E+00 0.348E+00 0.358E+00 Contracted 2-electron integrals neglected if value below 1.0D-11 AO integral compression algorithm 1 Integral accuracy 1.0D-11 7.340 MB (compressed) written to integral file ( 72.4%) Node minimum: 1.049 MB, node maximum: 1.049 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 1402532. AND WROTE 163882. INTEGRALS IN 1 RECORDS. CPU TIME: 0.04 SEC, REAL TIME: 0.08 SEC SORT2 READ 1140693. AND WROTE 1274406. INTEGRALS IN 28 RECORDS. CPU TIME: 0.00 SEC, REAL TIME: 0.01 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 * 0.51 0.39 REAL TIME * 2.95 SEC DISK USED * 33.76 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 -488.55790936 1384.449226 0.74405 -0.61458 0.32546 0 start 2 0.000D+00 0.784D-02 -488.64440138 1380.755233 0.46703 -0.42183 0.17529 1 diag,B 3 0.121D-01 0.246D-02 -488.65659374 1379.306353 0.36435 -0.39004 0.16873 2 diag,B 4 0.481D-02 0.647D-03 -488.65775848 1379.097914 0.34554 -0.40174 0.16736 3 diag,B 5 0.141D-02 0.168D-03 -488.65786338 1379.115335 0.34318 -0.40990 0.17092 4 diag,B 6 0.376D-03 0.423D-04 -488.65787067 1379.113615 0.34282 -0.41172 0.17075 5 diag,B 7 0.994D-04 0.116D-04 -488.65787117 1379.111383 0.34281 -0.41202 0.17053 6 fixocc 8 0.312D-04 0.415D-05 -488.65787123 1379.111689 0.34290 -0.41213 0.17047 7 diag,B 9 0.139D-04 0.124D-05 -488.65787124 1379.111731 0.34292 -0.41215 0.17046 8 diag,B 10 0.436D-05 0.385D-06 -488.65787124 1379.111704 0.34292 -0.41214 0.17046 0 orth Final alpha occupancy: 37 Final beta occupancy: 36 !RHF STATE 1.1 Energy -488.657871240890 Nuclear energy 511.53855966 One-electron energy -1689.75228298 Two-electron energy 689.55585208 Virial quotient -1.00860249 !RHF STATE 1.1 Dipole moment 0.34292442 -0.41213862 0.17046147 Dipole moment /Debye 0.87156986 -1.04748327 0.43324146 Orbital energies: 1.1 2.1 3.1 4.1 5.1 6.1 7.1 8.1 9.1 10.1 -20.320101 -20.317461 -20.315323 -20.311657 -11.116953 -11.112797 -11.058462 -11.049846 -11.018373 -1.420494 11.1 12.1 13.1 14.1 15.1 16.1 17.1 18.1 19.1 20.1 -1.401446 -1.172693 -1.142884 -1.006217 -0.974175 -0.890280 -0.802157 -0.727115 -0.661549 -0.631258 21.1 22.1 23.1 24.1 25.1 26.1 27.1 28.1 29.1 30.1 -0.614168 -0.577798 -0.568947 -0.548037 -0.542386 -0.525029 -0.514402 -0.510315 -0.489632 -0.479726 31.1 32.1 33.1 34.1 35.1 36.1 37.1 38.1 39.1 -0.441785 -0.433610 -0.387894 -0.373516 -0.365896 -0.330310 -0.331183 0.450320 0.465974 HOMO 37.1 -0.331183 = -9.0120eV LUMO 38.1 0.450320 = 12.2538eV LUMO-HOMO 0.781503 = 21.2658eV ********************************************************************************************************************************** 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 * 0.63 0.12 0.39 REAL TIME * 3.34 SEC DISK USED * 97.98 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 0.020135111 -4.250067720 3.362980907 2 C 6.00 -0.960065476 -4.159071777 1.554552493 3 H 1.00 0.205252198 -5.098567547 0.141379639 4 H 1.00 -2.743531070 -5.168282143 1.718437232 5 C 6.00 -1.431942531 -1.423500474 0.843530490 6 H 1.00 -2.746864611 -0.579089486 2.190450507 7 C 6.00 1.017047301 0.124177965 0.815278076 8 H 1.00 1.768170960 0.182174926 2.745746643 9 C 6.00 2.948897879 -0.836283397 -0.973532593 10 H 1.00 2.302400485 -1.823693786 -2.643179205 11 C 6.00 5.627123379 -0.050145077 -0.766804109 12 H 1.00 6.876882709 -1.328602170 -1.787361998 13 H 1.00 6.235911926 0.040349052 1.203456003 14 H 1.00 5.910432802 1.846797688 -1.554401695 15 O 8.00 -2.623664092 -1.483467745 -1.566145728 16 O 8.00 -3.838962966 0.878523377 -2.014137285 17 H 1.00 -2.512954994 1.820389203 -2.840913112 18 O 8.00 0.575800321 2.703818839 0.045197314 19 O 8.00 -1.014512404 3.912168924 1.851638275 20 H 1.00 -2.672159359 3.592006669 1.151504374 Bond lengths in Bohr (Angstrom) 1-2 2.059001403 2-3 2.058561414 2-4 2.055751273 2-5 2.865583815 5-6 2.063066535 ( 1.089576616) ( 1.089343784) ( 1.087856721) ( 1.516401645) ( 1.091727791) 5- 7 2.897181034 5-15 2.688928379 7- 8 2.072259464 7- 9 2.802566020 7-18 2.728052477 ( 1.533122173) ( 1.422919615) ( 1.096592480) ( 1.483054065) ( 1.443623196) 9-10 2.044665734 9-11 2.798864405 11-12 2.058613448 11-13 2.064155419 11-14 2.073394811 ( 1.081990506) ( 1.481095254) ( 1.089371319) ( 1.092304003) ( 1.097193279) 15-16 2.693816967 16-17 1.824545599 18-19 2.693034244 19-20 1.827699312 ( 1.425506544) ( 0.965507948) ( 1.425092345) ( 0.967176821) Bond angles 1-2-3 108.25735128 1-2-4 108.74083547 1-2-5 109.78614015 2-5-6 109.49289370 2- 5- 7 111.91237166 2- 5-15 105.90527737 3- 2- 4 108.77081940 3- 2- 5 111.01188044 4- 2- 5 110.21647264 5- 7- 8 108.19543845 5- 7- 9 113.94301012 5- 7-18 111.78778958 5-15-16 109.23376693 6- 5- 7 109.05538301 6- 5-15 108.16302217 7- 5-15 112.19799139 7- 9-10 117.95354563 7- 9-11 121.07773175 7-18-19 109.29604720 8- 7- 9 110.75307773 8- 7-18 107.16531056 9- 7-18 104.79625889 9-11-12 111.70765657 9-11-13 111.40983612 9-11-14 111.07980156 10- 9-11 119.90177474 12-11-13 108.74609967 12-11-14 107.27204824 13-11-14 106.38976895 15-16-17 101.54377573 18-19-20 101.53870590 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 511.53855966 Eigenvalues of metric 1 0.177E-02 0.311E-02 0.336E-02 0.559E-02 0.921E-02 0.989E-02 0.125E-01 0.129E-01 Contracted 2-electron integrals neglected if value below 1.0D-11 AO integral compression algorithm 1 Integral accuracy 1.0D-11 469.500 MB (compressed) written to integral file ( 44.1%) Node minimum: 61.866 MB, node maximum: 70.779 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 133319587. AND WROTE 16934397. INTEGRALS IN 49 RECORDS. CPU TIME: 2.17 SEC, REAL TIME: 2.92 SEC SORT2 READ 117502941. AND WROTE 135655156. INTEGRALS IN 1778 RECORDS. CPU TIME: 0.27 SEC, REAL TIME: 0.45 SEC Node minimum: 19372249. Node maximum: 19386367. integrals OPERATOR DM FOR CENTER 0 COORDINATES: 0.000000 0.000000 0.000000 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 18 9.09 500 610 700 900 950 970 1001 129 960 1100 VAR BASINP GEOM SYMINP ZMAT AOBASIS BASIS P2S ABASIS S 1400 1410 1200 1210 1080 1600 1650 1700 T V H0 H01 AOSYM SMH MOLCAS OPER 2 5 0.79 700 1000 520 2100 1001 GEOM BASIS MCVARS RHF BASIS PROGRAMS * TOTAL INT RHF INT CPU TIMES * 4.93 4.30 0.12 0.39 REAL TIME * 8.83 SEC DISK USED * 1.93 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> = 0.999828 <10.1|10.1> = 0.999676 <11.1|11.1> = 0.999645 <12.1|12.1> = 0.999662 <13.1|13.1> = 0.999592 <14.1|14.1> = 0.999795 <15.1|15.1> = 0.999815 <16.1|16.1> = 0.999720 <17.1|17.1> = 0.999612 <18.1|18.1> = 0.999285 <19.1|19.1> = 0.998510 <20.1|20.1> = 0.998058 <21.1|21.1> = 0.998521 <22.1|22.1> = 0.998205 <23.1|23.1> = 0.998381 <24.1|24.1> = 0.998116 <25.1|25.1> = 0.998740 <26.1|26.1> = 0.999204 <27.1|27.1> = 0.998537 <28.1|28.1> = 0.998053 <29.1|29.1> = 0.997773 <30.1|30.1> = 0.999154 <31.1|31.1> = 0.997673 <32.1|32.1> = 0.997168 <33.1|33.1> = 0.996156 <34.1|34.1> = 0.995919 <35.1|35.1> = 0.995924 <36.1|36.1> = 0.996525 <37.1|37.1> = 0.998243 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 -494.30145913 1386.125445 0.35712 -0.43907 0.23080 0 start 2 0.000D+00 0.128D-01 -494.89522590 1374.052114 0.33914 -0.41105 0.17642 1 diag,B 3 0.212D-01 0.294D-02 -494.95323993 1375.578913 0.41453 -0.50426 0.24977 2 diag,B 4 0.653D-02 0.110D-02 -494.96520802 1374.922483 0.42413 -0.50364 0.23114 3 diag,B 5 0.259D-02 0.426D-03 -494.96799388 1375.016659 0.44472 -0.53149 0.24048 4 diag,B 6 0.124D-02 0.143D-03 -494.96833978 1375.055265 0.45217 -0.54006 0.23900 5 diag,B 7 0.508D-03 0.346D-04 -494.96835829 1375.055627 0.45306 -0.54269 0.24092 6 diag,B 8 0.100D-03 0.136D-04 -494.96836126 1375.057902 0.45401 -0.54403 0.24062 7 orth 9 0.381D-04 0.515D-05 -494.96836176 1375.060848 0.45407 -0.54428 0.24107 8 diag,B 10 0.138D-04 0.234D-05 -494.96836189 1375.060204 0.45413 -0.54443 0.24115 9 diag,B 11 0.709D-05 0.109D-05 -494.96836191 1375.060417 0.45412 -0.54441 0.24118 0 orth Final alpha occupancy: 37 Final beta occupancy: 36 !RHF STATE 1.1 Energy -494.968361910588 Nuclear energy 511.53855966 One-electron energy -1694.03713010 Two-electron energy 687.53020852 Virial quotient -1.00042980 !RHF STATE 1.1 Dipole moment 0.45412288 -0.54441361 0.24117945 Dipole moment /Debye 1.15418962 -1.38367073 0.61297687 Orbital energies: 1.1 2.1 3.1 4.1 5.1 6.1 7.1 8.1 9.1 10.1 -20.628677 -20.626751 -20.625572 -20.621447 -11.299532 -11.297941 -11.238365 -11.238157 -11.233771 -1.498890 11.1 12.1 13.1 14.1 15.1 16.1 17.1 18.1 19.1 20.1 -1.481701 -1.247018 -1.223509 -1.062282 -1.021653 -0.938043 -0.849302 -0.785676 -0.738729 -0.725128 21.1 22.1 23.1 24.1 25.1 26.1 27.1 28.1 29.1 30.1 -0.682334 -0.660310 -0.643684 -0.632730 -0.619471 -0.575651 -0.562451 -0.559964 -0.549649 -0.528495 31.1 32.1 33.1 34.1 35.1 36.1 37.1 38.1 39.1 -0.518908 -0.513496 -0.492900 -0.482212 -0.470971 -0.429620 -0.366838 0.176705 0.191411 HOMO 37.1 -0.366838 = -9.9822eV LUMO 38.1 0.176705 = 4.8084eV LUMO-HOMO 0.543543 = 14.7906eV ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 18 9.09 500 610 700 900 950 970 1001 129 960 1100 VAR BASINP GEOM SYMINP ZMAT AOBASIS BASIS P2S ABASIS S 1400 1410 1200 1210 1080 1600 1650 1700 T V H0 H01 AOSYM SMH MOLCAS OPER 2 6 1.75 700 1000 520 2100 1001 2101 GEOM BASIS MCVARS RHF BASIS RHF PROGRAMS * TOTAL RHF INT RHF INT CPU TIMES * 7.20 2.26 4.30 0.12 0.39 REAL TIME * 11.35 SEC DISK USED * 1.98 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 0.020135111 -4.250067720 3.362980907 2 C 6.00 -0.960065476 -4.159071777 1.554552493 3 H 1.00 0.205252198 -5.098567547 0.141379639 4 H 1.00 -2.743531070 -5.168282143 1.718437232 5 C 6.00 -1.431942531 -1.423500474 0.843530490 6 H 1.00 -2.746864611 -0.579089486 2.190450507 7 C 6.00 1.017047301 0.124177965 0.815278076 8 H 1.00 1.768170960 0.182174926 2.745746643 9 C 6.00 2.948897879 -0.836283397 -0.973532593 10 H 1.00 2.302400485 -1.823693786 -2.643179205 11 C 6.00 5.627123379 -0.050145077 -0.766804109 12 H 1.00 6.876882709 -1.328602170 -1.787361998 13 H 1.00 6.235911926 0.040349052 1.203456003 14 H 1.00 5.910432802 1.846797688 -1.554401695 15 O 8.00 -2.623664092 -1.483467745 -1.566145728 16 O 8.00 -3.838962966 0.878523377 -2.014137285 17 H 1.00 -2.512954994 1.820389203 -2.840913112 18 O 8.00 0.575800321 2.703818839 0.045197314 19 O 8.00 -1.014512404 3.912168924 1.851638275 20 H 1.00 -2.672159359 3.592006669 1.151504374 Bond lengths in Bohr (Angstrom) 1-2 2.059001403 2-3 2.058561414 2-4 2.055751273 2-5 2.865583815 5-6 2.063066535 ( 1.089576616) ( 1.089343784) ( 1.087856721) ( 1.516401645) ( 1.091727791) 5- 7 2.897181034 5-15 2.688928379 7- 8 2.072259464 7- 9 2.802566020 7-18 2.728052477 ( 1.533122173) ( 1.422919615) ( 1.096592480) ( 1.483054065) ( 1.443623196) 9-10 2.044665734 9-11 2.798864405 11-12 2.058613448 11-13 2.064155419 11-14 2.073394811 ( 1.081990506) ( 1.481095254) ( 1.089371319) ( 1.092304003) ( 1.097193279) 15-16 2.693816967 16-17 1.824545599 18-19 2.693034244 19-20 1.827699312 ( 1.425506544) ( 0.965507948) ( 1.425092345) ( 0.967176821) Bond angles 1-2-3 108.25735128 1-2-4 108.74083547 1-2-5 109.78614015 2-5-6 109.49289370 2- 5- 7 111.91237166 2- 5-15 105.90527737 3- 2- 4 108.77081940 3- 2- 5 111.01188044 4- 2- 5 110.21647264 5- 7- 8 108.19543845 5- 7- 9 113.94301012 5- 7-18 111.78778958 5-15-16 109.23376693 6- 5- 7 109.05538301 6- 5-15 108.16302217 7- 5-15 112.19799139 7- 9-10 117.95354563 7- 9-11 121.07773175 7-18-19 109.29604720 8- 7- 9 110.75307773 8- 7-18 107.16531056 9- 7-18 104.79625889 9-11-12 111.70765657 9-11-13 111.40983612 9-11-14 111.07980156 10- 9-11 119.90177474 12-11-13 108.74609967 12-11-14 107.27204824 13-11-14 106.38976895 15-16-17 101.54377573 18-19-20 101.53870590 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 511.53855966 Eigenvalues of metric 1 0.296E-04 0.969E-04 0.108E-03 0.192E-03 0.206E-03 0.275E-03 0.340E-03 0.391E-03 Contracted 2-electron integrals neglected if value below 1.0D-12 AO integral compression algorithm 1 Integral accuracy 1.0D-12 8984.199 MB (compressed) written to integral file ( 44.4%) Node minimum: 1236.009 MB, node maximum: 1316.749 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 2531274627. AND WROTE 295126373. INTEGRALS IN 850 RECORDS. CPU TIME: 38.11 SEC, REAL TIME: 53.30 SEC SORT2 READ 2041015660. AND WROTE 2330089245. INTEGRALS IN 33005 RECORDS. CPU TIME: 4.49 SEC, REAL TIME: 6.93 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 * 61.99 54.78 2.26 4.30 0.12 0.39 REAL TIME * 84.86 SEC DISK USED * 33.44 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> = 0.999962 <11.1|11.1> = 0.999959 <12.1|12.1> = 0.999951 <13.1|13.1> = 0.999950 <14.1|14.1> = 0.999940 <15.1|15.1> = 0.999942 <16.1|16.1> = 0.999945 <17.1|17.1> = 0.999939 <18.1|18.1> = 0.999931 <19.1|19.1> = 0.999910 <20.1|20.1> = 0.999897 <21.1|21.1> = 0.999896 <22.1|22.1> = 0.999898 <23.1|23.1> = 0.999910 <24.1|24.1> = 0.999891 <25.1|25.1> = 0.999891 <26.1|26.1> = 0.999905 <27.1|27.1> = 0.999918 <28.1|28.1> = 0.999921 <29.1|29.1> = 0.999905 <30.1|30.1> = 0.999894 <31.1|31.1> = 0.999875 <32.1|32.1> = 0.999883 <33.1|33.1> = 0.999846 <34.1|34.1> = 0.999840 <35.1|35.1> = 0.999837 <36.1|36.1> = 0.999837 <37.1|37.1> = 0.999862 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 -495.05016862 1375.063987 0.45583 -0.54570 0.24225 0 start 2 0.000D+00 0.302D-02 -495.10143011 1375.616144 0.45710 -0.53738 0.22552 1 diag,B 3 0.852D-02 0.482D-03 -495.10484184 1375.186907 0.46378 -0.54564 0.22856 2 diag,B 4 0.239D-02 0.109D-03 -495.10521607 1375.139899 0.47598 -0.56190 0.23734 3 diag,B 5 0.613D-03 0.338D-04 -495.10525747 1375.064934 0.48292 -0.56943 0.23843 4 diag,B 6 0.155D-03 0.124D-04 -495.10526263 1375.065930 0.48614 -0.57368 0.24024 5 diag,B 7 0.652D-04 0.480D-05 -495.10526340 1375.066225 0.48767 -0.57537 0.23996 6 diag,B 8 0.254D-04 0.212D-05 -495.10526357 1375.066240 0.48826 -0.57615 0.24003 7 orth 9 0.980D-05 0.705D-06 -495.10526359 1375.066536 0.48842 -0.57641 0.23997 8 diag,B 10 0.438D-05 0.304D-06 -495.10526360 1375.066505 0.48843 -0.57644 0.23997 0 orth Final alpha occupancy: 37 Final beta occupancy: 36 !RHF STATE 1.1 Energy -495.105263596108 Nuclear energy 511.53855966 One-electron energy -1694.17707593 Two-electron energy 687.53325267 Virial quotient -1.00113510 !RHF STATE 1.1 Dipole moment 0.48842774 -0.57643922 0.23996580 Dipole moment /Debye 1.24137817 -1.46506638 0.60989228 Orbital energies: 1.1 2.1 3.1 4.1 5.1 6.1 7.1 8.1 9.1 10.1 -20.629657 -20.629317 -20.627938 -20.623613 -11.300178 -11.298192 -11.237187 -11.232166 -11.227723 -1.499810 11.1 12.1 13.1 14.1 15.1 16.1 17.1 18.1 19.1 20.1 -1.483023 -1.248177 -1.225098 -1.062778 -1.021990 -0.938638 -0.850400 -0.788168 -0.741996 -0.729341 21.1 22.1 23.1 24.1 25.1 26.1 27.1 28.1 29.1 30.1 -0.685912 -0.663707 -0.646563 -0.636797 -0.623928 -0.578515 -0.564463 -0.562070 -0.552065 -0.531259 31.1 32.1 33.1 34.1 35.1 36.1 37.1 38.1 39.1 -0.522003 -0.516791 -0.497089 -0.486074 -0.475131 -0.433418 -0.368208 0.044480 0.051703 HOMO 37.1 -0.368208 = -10.0195eV LUMO 38.1 0.044480 = 1.2104eV LUMO-HOMO 0.412688 = 11.2298eV ********************************************************************************************************************************** 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 * 100.45 38.46 54.78 2.26 4.30 0.12 0.39 REAL TIME * 125.10 SEC DISK USED * 33.59 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: 216.31 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 11.58 sec Construction of ABS: Pseudo-inverse stability 1.51E-10 Smallest eigenvalue of S 1.40E-05 (threshold= 1.00E-08) Ratio eigmin/eigmax 9.40E-08 (threshold= 1.00E-09) Smallest eigenvalue of S kept 1.40E-05 (threshold= 1.40E-05, 0 functions deleted, 836 kept) Construction of CABS: Pseudo-inverse stability 5.01E-10 Smallest eigenvalue of S 1.46E-06 (threshold= 1.00E-08) Ratio eigmin/eigmax 1.46E-06 (threshold= 1.00E-09) Smallest eigenvalue of S kept 1.46E-06 (threshold= 1.46E-06, 0 functions deleted, 836 kept) CPU time for basis constructions 1.30 sec Fock operators(MO) rebuilt from dump record. CPU time for fock operators 1.79 sec TOTAL ALPHA BETA Singles Contributions MO -0.002786778 -0.001408972 -0.001377807 Singles Contributions CABS -0.021645500 -0.010815361 -0.010830140 Pure DF-RHF relaxation -0.021539727 CPU time for singles 4.42 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 224.27 sec CPU time for F12 matrices 136.46 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 1.47876683 -2.00424509 -497.13104842 -2.0258E+00 4.77E-01 7.71 1 1 1 0 0 2 1.47890189 -2.00439738 -497.13120071 -1.5229E-04 8.30E-05 37.57 0 0 0 1 1 3 1.47907362 -2.00458891 -497.13139223 -1.9152E-04 3.77E-07 75.30 0 0 0 2 2 4 1.47907543 -2.00458965 -497.13139297 -7.4172E-07 1.53E-09 121.51 0 0 0 3 3 - - Continuing with F12/conv. amplitude coupling turned on. 5 1.48217568 -2.01470103 -497.14150436 -1.0112E-02 4.59E-04 165.78 1 1 1 1 1 6 1.48217374 -2.01470112 -497.14150444 -8.7048E-08 1.20E-08 215.07 1 1 1 2 2 7 1.48217398 -2.01470116 -497.14150449 -4.2989E-08 2.72E-11 269.14 1 1 1 3 3 CPU time for iterative RMP2-F12 269.14 sec DF-RMP2-F12 doubles corrections: - - - - - - - - - - - - - - - - Approx. TOTAL A-B A-A B-B RMP2-F12/3C(FIX) -0.349523486 -0.304722956 -0.023317411 -0.021483119 RMP2-F12/3*C(FIX) -0.339411970 -0.297572133 -0.021774526 -0.020065312 RMP2-F12/3*C(DX) -0.344160194 -0.302183218 -0.021849023 -0.020127954 RMP2-F12/3*C(FIX,DX) -0.379778201 -0.336394802 -0.022489900 -0.020893498 DF-RMP2-F12 doubles energies: - - - - - - - - - - - - - - - Approx. TOTAL A-B A-A B-B RMP2 -1.662390900 -1.242309513 -0.217179561 -0.202901826 RMP2-F12/3C(FIX) -2.011914386 -1.547032469 -0.240496972 -0.224384945 RMP2-F12/3*C(FIX) -2.001802870 -1.539881646 -0.238954087 -0.222967138 RMP2-F12/3*C(DX) -2.006551094 -1.544492731 -0.239028583 -0.223029779 RMP2-F12/3*C(FIX,DX) -2.042169101 -1.578704316 -0.239669461 -0.223795324 Reference energy -495.105263596102 CABS relaxation correction to RHF -0.021539726924 New reference energy -495.126803323026 RMP2-F12 singles (MO) energy -0.002786778143 RMP2-F12 pair energy -2.011914386427 RMP2-F12 correlation energy -2.014701164570 RMP2-F12/3C(FIX) energy -497.141504487596 Starting RMP2 calculation Wavefunction is spin-projected ITER. SQ.NORM CORR.ENERGY TOTAL ENERGY ENERGY CHANGE DEN1 VAR(S) VAR(P) DIIS TIME 1 1.47418904 -1.65968131 -496.76494490 -1.65968131 -0.00534365 0.98D-05 0.19D-02 1 1 936.51 2 1.47872999 -1.66539841 -496.77066201 -0.00571711 -0.00000500 0.15D-06 0.22D-05 2 2 993.91 3 1.47882381 -1.66546454 -496.77072814 -0.00006613 -0.00000001 0.39D-08 0.54D-08 3 3 1046.05 4 1.47882444 -1.66546438 -496.77072797 0.00000017 0.00000000 0.72D-10 0.19D-10 4 4 1114.84 Norm of t1 vector: 0.03477158 S-energy: -0.00232739 T1 diagnostic: 0.00021287 Norm of t2 vector: 0.69109723 P-energy: -1.66313698 Alpha-Beta: -1.24381315 Alpha-Alpha: -0.21686848 Beta-Beta: -0.20245535 Spin contamination 0.00000000 Reference energy -495.126803323027 RHF-RMP2 correlation energy -1.665464375310 !RHF-RMP2 energy -496.792267698337 (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 1.47066057 -1.63457676 -496.73984035 -1.63457676 -0.04568568 0.75D-02 0.80D-02 1 1 2732.02 2 1.50716500 -1.67502991 -496.78029351 -0.04045315 -0.00381690 0.32D-03 0.12D-02 2 2 4879.95 3 1.52254451 -1.68407243 -496.78933602 -0.00904251 -0.00038697 0.15D-03 0.79D-04 3 3 7915.27 4 1.52881252 -1.68701725 -496.79228085 -0.00294483 -0.00004742 0.17D-04 0.12D-04 4 4 9985.05 5 1.53041683 -1.68726647 -496.79253007 -0.00024922 -0.00001029 0.78D-05 0.13D-05 5 5 12460.65 6 1.53113817 -1.68735667 -496.79262026 -0.00009019 -0.00000196 0.12D-05 0.35D-06 6 6 15284.34 7 1.53144014 -1.68739756 -496.79266115 -0.00004089 -0.00000040 0.29D-06 0.60D-07 6 1 16954.49 8 1.53151257 -1.68739605 -496.79265964 0.00000151 -0.00000009 0.52D-07 0.20D-07 6 3 19045.23 9 1.53156175 -1.68740845 -496.79267204 -0.00001240 -0.00000002 0.18D-07 0.32D-08 6 2 21653.70 10 1.53156663 -1.68740825 -496.79267185 0.00000020 -0.00000001 0.34D-08 0.96D-09 6 4 23588.54 Norm of t1 vector: 0.14056137 S-energy: -0.00290686 T1 diagnostic: 0.01265239 D1 diagnostic: 0.03418140 Norm of t2 vector: 0.71540837 P-energy: -1.68450139 Alpha-Beta: -1.30753642 Alpha-Alpha: -0.19548143 Beta-Beta: -0.18148354 Spin contamination 0.00000000 RESULTS ======= Reference energy -495.105263596103 CABS relaxation correction to RHF -0.021539726924 New reference energy -495.126803323027 F12 corrections for ansatz 3C(FIX) added to RCCSD energy. Coupling mode: 7 RCCSD-F12a singles energy -0.002906863372 RCCSD-F12a pair energy -2.022627492099 RCCSD-F12a correlation energy -2.025534355471 Triples (T) contribution -0.067829986764 Total correlation energy -2.093364342234 RHF-RCCSD-F12a energy -497.152337678498 RHF-RCCSD[T]-F12a energy -497.222820779837 RHF-RCCSD-T-F12a energy -497.219034475819 !RHF-RCCSD(T)-F12a energy -497.220167665261 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 (10 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 * 61862.95 61762.48 38.46 54.78 2.26 4.30 0.12 0.39 REAL TIME * 74238.38 SEC DISK USED * 144.14 GB SF USED * 108.18 GB GA USED * 2.40 MB (max) 0.00 MB (current) ********************************************************************************************************************************** RCCSD(T)-F12A RHF-SCF RHF-SCF RHF-SCF -497.22016767 -495.10526360 -494.96836191 -488.65787124 ********************************************************************************************************************************** Variable memory released