Primary working directories : /scratch/8178292 Secondary working directories : /scratch/8178292 Wavefunction directory : /groups/kemi/otkjaer/research/hydroperoxide/no-methyl/23-hp/rs/irc-via-16ooh-15/avtz/ Main file repository : /groups/kemi/otkjaer/research/hydroperoxide/no-methyl/23-hp/rs/irc-via-16ooh-15/avtz/ SHA1 : 2c68d29c09da70e1723824271fadde4bcd5f07a0 ARCHNAME : Linux/x86_64 FC : /users/software/kemi/intel/Compiler/composer_xe_2011_sp1.13.367/bin/intel64/ifort FCVERSION : 12.1.6 BLASLIB : -L/users/software/kemi/intel/Compiler/composer_xe_2011_sp1.13.367/mkl/lib/intel64 -lmkl_intel_ilp64 -lmkl_sequential -lmkl_core id : kiku Nodes nprocs node119.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 C 0.7045094488 -2.1869332436 0.6038076322 H -0.1967682352 -2.7519209511 0.3766877939 H 1.5743182367 -2.7783992878 0.3243709066 H 0.736127904 -2.002038552 1.6776462458 C 0.682588029 -0.8805154098 -0.1563477579 H 0.7669138601 -1.0318105105 -1.2319855774 C -0.5643514267 -0.031440342 0.1340096083 H -0.7684223734 -0.0480613126 1.2092535003 C -0.5022122851 1.4095300138 -0.3655518178 H -1.5234595624 1.7057520326 -0.6088684732 H 0.0716778303 1.4511336716 -1.2929711218 C 0.0573803817 2.3930525636 0.656664026 H 1.0848143455 2.1586818986 0.9274219025 H 0.0412021146 3.4066460684 0.2580732704 H -0.5431217627 2.3830913445 1.5677131586 O 1.8682181542 -0.143178976 0.2417085391 O 2.4581954897 0.448166725 -0.7562709987 H -3.2488328719 0.0471295631 -0.7374575123 O -1.5858194059 -0.7807627348 -0.5199340299 O -2.8403278712 -0.3833055612 0.020016705 } 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= 0.86 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/node119.steno.dcsc.ku.dk(x86_64) 64 bit mpp version DATE: 24-Nov-17 TIME: 19:00:03 ********************************************************************************************************************************** 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 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 1.331329915 -4.132704898 1.141031061 2 H 1.00 -0.371838076 -5.200376933 0.711836768 3 H 1.00 2.975030311 -5.250413738 0.612972178 4 H 1.00 1.391080136 -3.783304568 3.170291950 5 C 6.00 1.289904435 -1.663932979 -0.295454444 6 H 1.00 1.449257162 -1.949839284 -2.328115339 7 C 6.00 -1.066469638 -0.059413636 0.253241459 8 H 1.00 -1.452107839 -0.090822718 2.285157939 9 C 6.00 -0.949043679 2.663625700 -0.690792822 10 H 1.00 -2.878921345 3.223404190 -1.150594664 11 H 1.00 0.135451469 2.742245219 -2.443361316 12 C 6.00 0.108433207 4.522213963 1.240915169 13 H 1.00 2.050002016 4.079317593 1.752573404 14 H 1.00 0.077860713 6.437628096 0.487687803 15 H 1.00 -1.026351388 4.503389987 2.962548522 16 O 8.00 3.530420665 -0.270569052 0.456762943 17 O 8.00 4.645316253 0.846912371 -1.429145069 18 H 1.00 -6.139404375 0.089061967 -1.393592732 19 O 8.00 -2.996764371 -1.475427742 -0.982532923 20 O 8.00 -5.367441800 -0.724342535 0.037826091 Bond lengths in Bohr (Angstrom) 1-2 2.055459200 1-3 2.056664830 1-4 2.059987970 1-5 2.856578629 5-6 2.058845799 ( 1.087702162) ( 1.088340155) ( 1.090098684) ( 1.511636306) ( 1.089494274) 5- 7 2.903110107 5-16 2.743575587 7- 8 2.068426439 7- 9 2.884429373 7-19 2.694118043 ( 1.536259704) ( 1.451837672) ( 1.094564130) ( 1.526374285) ( 1.425665866) 9-10 2.061358169 9-11 2.062475958 9-12 2.881684136 12-13 2.056122756 12-14 2.058421104 ( 1.090823762) ( 1.091415271) ( 1.524921568) ( 1.088053301) ( 1.089269535) 12-15 2.062064941 16-17 2.459350713 18-20 1.818381958 19-20 2.688005390 ( 1.091197770) ( 1.301432346) ( 0.962246290) ( 1.422431190) Bond angles 1- 5- 6 112.04510746 1- 5- 7 113.22756784 1- 5-16 106.81009988 2- 1- 3 109.04598832 2-1-4 108.53166160 2-1-5 109.38388114 3-1-4 108.77915816 3-1-5 110.61908738 4- 1- 5 110.43855512 5- 7- 8 109.18397919 5- 7- 9 115.26871657 5- 7-19 101.79237245 5-16-17 112.99965182 6- 5- 7 109.03660765 6- 5-16 106.14120714 7- 5-16 109.28903731 7- 9-10 106.93304137 7- 9-11 109.60299609 7- 9-12 113.85509377 7-19-20 108.11471378 8- 7- 9 110.08627855 8- 7-19 108.00103542 9- 7-19 112.03857397 9-12-13 111.98744655 9-12-14 110.45142930 9-12-15 110.59977326 10- 9-11 107.00113357 10- 9-12 108.53823136 11- 9-12 110.61404349 13-12-14 107.78960672 13-12-15 108.05469976 14-12-15 107.80836748 18-20-19 101.57147863 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 505.46949305 Eigenvalues of metric 1 0.202E+00 0.209E+00 0.233E+00 0.259E+00 0.287E+00 0.341E+00 0.356E+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 ( 71.1%) 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 1385096. AND WROTE 158159. INTEGRALS IN 1 RECORDS. CPU TIME: 0.05 SEC, REAL TIME: 0.10 SEC SORT2 READ 1108177. AND WROTE 1274406. INTEGRALS IN 28 RECORDS. CPU TIME: 0.01 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 * 0.57 0.41 REAL TIME * 2.51 SEC DISK USED * 33.66 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 -488.60631753 1369.111046 -1.18329 -0.02011 0.16313 0 start 2 0.000D+00 0.807D-02 -488.69691452 1367.975366 -0.78823 0.08697 -0.24978 1 diag,B 3 0.122D-01 0.273D-02 -488.71127102 1366.902640 -0.60696 0.09538 -0.20521 2 diag,B 4 0.406D-02 0.129D-02 -488.71894335 1366.506530 -0.47178 0.13255 -0.24592 3 diag,B 5 0.302D-02 0.817D-03 -488.72298133 1366.476552 -0.41853 0.15966 -0.26655 4 diag,B 6 0.213D-02 0.541D-03 -488.72560286 1366.431284 -0.37874 0.17476 -0.28030 5 diag,B 7 0.311D-02 0.121D-03 -488.72562479 1366.464720 -0.38428 0.17359 -0.28785 6 fixocc 8 0.244D-03 0.649D-04 -488.72563856 1366.452193 -0.38239 0.17345 -0.28505 7 diag,B 9 0.314D-03 0.195D-04 -488.72563979 1366.457315 -0.38355 0.17366 -0.28556 8 diag,B 10 0.710D-04 0.334D-05 -488.72563983 1366.457115 -0.38371 0.17372 -0.28554 9 orth 11 0.133D-04 0.127D-05 -488.72563984 1366.457186 -0.38379 0.17373 -0.28559 9 diag,B 12 0.432D-05 0.766D-06 -488.72563985 1366.457171 -0.38376 0.17373 -0.28559 0 orth Final alpha occupancy: 37 Final beta occupancy: 36 !RHF STATE 1.1 Energy -488.725639851858 Nuclear energy 505.46949305 One-electron energy -1677.42371848 Two-electron energy 683.22858558 Virial quotient -1.00911411 !RHF STATE 1.1 Dipole moment -0.38376158 0.17372697 -0.28558940 Dipole moment /Debye -0.97536075 0.44154100 -0.72584831 Orbital energies: 1.1 2.1 3.1 4.1 5.1 6.1 7.1 8.1 9.1 10.1 -20.347077 -20.335823 -20.316315 -20.315205 -11.118687 -11.110728 -11.057579 -11.053125 -11.042932 -1.460196 11.1 12.1 13.1 14.1 15.1 16.1 17.1 18.1 19.1 20.1 -1.411596 -1.165631 -1.091395 -1.015024 -0.956801 -0.882544 -0.807889 -0.762921 -0.642142 -0.628020 21.1 22.1 23.1 24.1 25.1 26.1 27.1 28.1 29.1 30.1 -0.606195 -0.600998 -0.567293 -0.557155 -0.530829 -0.516213 -0.513074 -0.501299 -0.484064 -0.472406 31.1 32.1 33.1 34.1 35.1 36.1 37.1 38.1 39.1 -0.461031 -0.450344 -0.403980 -0.377887 -0.349099 -0.341530 -0.456485 0.441678 0.505716 HOMO 37.1 -0.456485 = -12.4216eV LUMO 38.1 0.441678 = 12.0187eV LUMO-HOMO 0.898163 = 24.4402eV ********************************************************************************************************************************** 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 * 0.73 0.15 0.41 REAL TIME * 3.22 SEC DISK USED * 98.06 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 1.331329915 -4.132704898 1.141031061 2 H 1.00 -0.371838076 -5.200376933 0.711836768 3 H 1.00 2.975030311 -5.250413738 0.612972178 4 H 1.00 1.391080136 -3.783304568 3.170291950 5 C 6.00 1.289904435 -1.663932979 -0.295454444 6 H 1.00 1.449257162 -1.949839284 -2.328115339 7 C 6.00 -1.066469638 -0.059413636 0.253241459 8 H 1.00 -1.452107839 -0.090822718 2.285157939 9 C 6.00 -0.949043679 2.663625700 -0.690792822 10 H 1.00 -2.878921345 3.223404190 -1.150594664 11 H 1.00 0.135451469 2.742245219 -2.443361316 12 C 6.00 0.108433207 4.522213963 1.240915169 13 H 1.00 2.050002016 4.079317593 1.752573404 14 H 1.00 0.077860713 6.437628096 0.487687803 15 H 1.00 -1.026351388 4.503389987 2.962548522 16 O 8.00 3.530420665 -0.270569052 0.456762943 17 O 8.00 4.645316253 0.846912371 -1.429145069 18 H 1.00 -6.139404375 0.089061967 -1.393592732 19 O 8.00 -2.996764371 -1.475427742 -0.982532923 20 O 8.00 -5.367441800 -0.724342535 0.037826091 Bond lengths in Bohr (Angstrom) 1-2 2.055459200 1-3 2.056664830 1-4 2.059987970 1-5 2.856578629 5-6 2.058845799 ( 1.087702162) ( 1.088340155) ( 1.090098684) ( 1.511636306) ( 1.089494274) 5- 7 2.903110107 5-16 2.743575587 7- 8 2.068426439 7- 9 2.884429373 7-19 2.694118043 ( 1.536259704) ( 1.451837672) ( 1.094564130) ( 1.526374285) ( 1.425665866) 9-10 2.061358169 9-11 2.062475958 9-12 2.881684136 12-13 2.056122756 12-14 2.058421104 ( 1.090823762) ( 1.091415271) ( 1.524921568) ( 1.088053301) ( 1.089269535) 12-15 2.062064941 16-17 2.459350713 18-20 1.818381958 19-20 2.688005390 ( 1.091197770) ( 1.301432346) ( 0.962246290) ( 1.422431190) Bond angles 1- 5- 6 112.04510746 1- 5- 7 113.22756784 1- 5-16 106.81009988 2- 1- 3 109.04598832 2-1-4 108.53166160 2-1-5 109.38388114 3-1-4 108.77915816 3-1-5 110.61908738 4- 1- 5 110.43855512 5- 7- 8 109.18397919 5- 7- 9 115.26871657 5- 7-19 101.79237245 5-16-17 112.99965182 6- 5- 7 109.03660765 6- 5-16 106.14120714 7- 5-16 109.28903731 7- 9-10 106.93304137 7- 9-11 109.60299609 7- 9-12 113.85509377 7-19-20 108.11471378 8- 7- 9 110.08627855 8- 7-19 108.00103542 9- 7-19 112.03857397 9-12-13 111.98744655 9-12-14 110.45142930 9-12-15 110.59977326 10- 9-11 107.00113357 10- 9-12 108.53823136 11- 9-12 110.61404349 13-12-14 107.78960672 13-12-15 108.05469976 14-12-15 107.80836748 18-20-19 101.57147863 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 505.46949305 Eigenvalues of metric 1 0.190E-02 0.270E-02 0.375E-02 0.678E-02 0.798E-02 0.103E-01 0.124E-01 0.131E-01 Contracted 2-electron integrals neglected if value below 1.0D-11 AO integral compression algorithm 1 Integral accuracy 1.0D-11 465.306 MB (compressed) written to integral file ( 43.7%) Node minimum: 62.390 MB, node maximum: 71.565 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 133051266. AND WROTE 16622704. INTEGRALS IN 49 RECORDS. CPU TIME: 2.57 SEC, REAL TIME: 3.60 SEC SORT2 READ 116294657. AND WROTE 135655156. INTEGRALS IN 1757 RECORDS. CPU TIME: 0.32 SEC, REAL TIME: 0.63 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 * 5.80 5.07 0.15 0.41 REAL TIME * 10.12 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> = 0.999829 <10.1|10.1> = 0.999558 <11.1|11.1> = 0.999663 <12.1|12.1> = 0.999630 <13.1|13.1> = 0.999476 <14.1|14.1> = 0.999829 <15.1|15.1> = 0.999693 <16.1|16.1> = 0.999708 <17.1|17.1> = 0.999659 <18.1|18.1> = 0.999420 <19.1|19.1> = 0.998106 <20.1|20.1> = 0.998443 <21.1|21.1> = 0.997963 <22.1|22.1> = 0.998720 <23.1|23.1> = 0.998282 <24.1|24.1> = 0.997988 <25.1|25.1> = 0.998377 <26.1|26.1> = 0.998652 <27.1|27.1> = 0.998425 <28.1|28.1> = 0.997584 <29.1|29.1> = 0.997787 <30.1|30.1> = 0.998759 <31.1|31.1> = 0.998298 <32.1|32.1> = 0.998383 <33.1|33.1> = 0.997700 <34.1|34.1> = 0.996102 <35.1|35.1> = 0.995903 <36.1|36.1> = 0.996138 <37.1|37.1> = 0.994941 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 -494.37482623 1373.557100 -0.39124 0.18435 -0.27539 0 start 2 0.000D+00 0.126D-01 -494.93153032 1361.956929 -0.34503 0.13137 -0.19247 1 diag,B 3 0.205D-01 0.276D-02 -494.97928563 1362.922202 -0.44281 0.16794 -0.26003 2 diag,B 4 0.615D-02 0.966D-03 -494.98822266 1362.400464 -0.50350 0.16557 -0.27372 3 diag,B 5 0.228D-02 0.374D-03 -494.99026961 1362.435818 -0.53856 0.16394 -0.28151 4 diag,B 6 0.991D-03 0.139D-03 -494.99062475 1362.469585 -0.56141 0.15869 -0.27995 5 diag,B 7 0.475D-03 0.392D-04 -494.99065810 1362.468208 -0.56612 0.15634 -0.27989 6 diag,B 8 0.105D-03 0.183D-04 -494.99066995 1362.471004 -0.56903 0.15467 -0.27754 7 orth 9 0.493D-04 0.117D-04 -494.99067459 1362.473135 -0.57047 0.15378 -0.27728 8 diag,B 10 0.268D-04 0.649D-05 -494.99067705 1362.470003 -0.57164 0.15313 -0.27657 9 diag,B 11 0.243D-04 0.275D-05 -494.99067741 1362.469316 -0.57208 0.15293 -0.27643 9 diag,B 12 0.106D-04 0.843D-06 -494.99067744 1362.469053 -0.57213 0.15292 -0.27640 9 diag,B 13 0.279D-05 0.375D-06 -494.99067744 1362.468959 -0.57216 0.15290 -0.27637 0 orth Final alpha occupancy: 37 Final beta occupancy: 36 !RHF STATE 1.1 Energy -494.990677444358 Nuclear energy 505.46949305 One-electron energy -1681.69465016 Two-electron energy 681.23447967 Virial quotient -1.00023169 !RHF STATE 1.1 Dipole moment -0.57215716 0.15290019 -0.27636722 Dipole moment /Debye -1.45418318 0.38860805 -0.70240941 Orbital energies: 1.1 2.1 3.1 4.1 5.1 6.1 7.1 8.1 9.1 10.1 -20.655782 -20.649884 -20.629429 -20.626935 -11.303231 -11.295591 -11.233505 -11.232116 -11.222802 -1.552894 11.1 12.1 13.1 14.1 15.1 16.1 17.1 18.1 19.1 20.1 -1.495377 -1.244313 -1.176895 -1.059731 -1.014849 -0.928784 -0.851300 -0.814219 -0.737810 -0.701729 21.1 22.1 23.1 24.1 25.1 26.1 27.1 28.1 29.1 30.1 -0.697317 -0.673207 -0.645330 -0.628489 -0.605274 -0.591154 -0.568858 -0.553280 -0.545998 -0.517248 31.1 32.1 33.1 34.1 35.1 36.1 37.1 38.1 39.1 -0.508920 -0.504219 -0.487498 -0.476568 -0.463569 -0.439641 -0.558151 0.174678 0.196693 HOMO 37.1 -0.558151 = -15.1881eV LUMO 38.1 0.174678 = 4.7532eV LUMO-HOMO 0.732829 = 19.9413eV ********************************************************************************************************************************** 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 * 8.82 3.02 5.07 0.15 0.41 REAL TIME * 13.66 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 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 1.331329915 -4.132704898 1.141031061 2 H 1.00 -0.371838076 -5.200376933 0.711836768 3 H 1.00 2.975030311 -5.250413738 0.612972178 4 H 1.00 1.391080136 -3.783304568 3.170291950 5 C 6.00 1.289904435 -1.663932979 -0.295454444 6 H 1.00 1.449257162 -1.949839284 -2.328115339 7 C 6.00 -1.066469638 -0.059413636 0.253241459 8 H 1.00 -1.452107839 -0.090822718 2.285157939 9 C 6.00 -0.949043679 2.663625700 -0.690792822 10 H 1.00 -2.878921345 3.223404190 -1.150594664 11 H 1.00 0.135451469 2.742245219 -2.443361316 12 C 6.00 0.108433207 4.522213963 1.240915169 13 H 1.00 2.050002016 4.079317593 1.752573404 14 H 1.00 0.077860713 6.437628096 0.487687803 15 H 1.00 -1.026351388 4.503389987 2.962548522 16 O 8.00 3.530420665 -0.270569052 0.456762943 17 O 8.00 4.645316253 0.846912371 -1.429145069 18 H 1.00 -6.139404375 0.089061967 -1.393592732 19 O 8.00 -2.996764371 -1.475427742 -0.982532923 20 O 8.00 -5.367441800 -0.724342535 0.037826091 Bond lengths in Bohr (Angstrom) 1-2 2.055459200 1-3 2.056664830 1-4 2.059987970 1-5 2.856578629 5-6 2.058845799 ( 1.087702162) ( 1.088340155) ( 1.090098684) ( 1.511636306) ( 1.089494274) 5- 7 2.903110107 5-16 2.743575587 7- 8 2.068426439 7- 9 2.884429373 7-19 2.694118043 ( 1.536259704) ( 1.451837672) ( 1.094564130) ( 1.526374285) ( 1.425665866) 9-10 2.061358169 9-11 2.062475958 9-12 2.881684136 12-13 2.056122756 12-14 2.058421104 ( 1.090823762) ( 1.091415271) ( 1.524921568) ( 1.088053301) ( 1.089269535) 12-15 2.062064941 16-17 2.459350713 18-20 1.818381958 19-20 2.688005390 ( 1.091197770) ( 1.301432346) ( 0.962246290) ( 1.422431190) Bond angles 1- 5- 6 112.04510746 1- 5- 7 113.22756784 1- 5-16 106.81009988 2- 1- 3 109.04598832 2-1-4 108.53166160 2-1-5 109.38388114 3-1-4 108.77915816 3-1-5 110.61908738 4- 1- 5 110.43855512 5- 7- 8 109.18397919 5- 7- 9 115.26871657 5- 7-19 101.79237245 5-16-17 112.99965182 6- 5- 7 109.03660765 6- 5-16 106.14120714 7- 5-16 109.28903731 7- 9-10 106.93304137 7- 9-11 109.60299609 7- 9-12 113.85509377 7-19-20 108.11471378 8- 7- 9 110.08627855 8- 7-19 108.00103542 9- 7-19 112.03857397 9-12-13 111.98744655 9-12-14 110.45142930 9-12-15 110.59977326 10- 9-11 107.00113357 10- 9-12 108.53823136 11- 9-12 110.61404349 13-12-14 107.78960672 13-12-15 108.05469976 14-12-15 107.80836748 18-20-19 101.57147863 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 505.46949305 Eigenvalues of metric 1 0.320E-04 0.658E-04 0.118E-03 0.226E-03 0.233E-03 0.276E-03 0.349E-03 0.408E-03 Contracted 2-electron integrals neglected if value below 1.0D-12 AO integral compression algorithm 1 Integral accuracy 1.0D-12 8919.974 MB (compressed) written to integral file ( 44.0%) Node minimum: 1188.823 MB, node maximum: 1359.741 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 2533641635. AND WROTE 289736702. INTEGRALS IN 834 RECORDS. CPU TIME: 48.22 SEC, REAL TIME: 70.35 SEC SORT2 READ 2027559221. AND WROTE 2330089245. INTEGRALS IN 34776 RECORDS. CPU TIME: 6.68 SEC, REAL TIME: 11.70 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 * 78.81 69.98 3.02 5.07 0.15 0.41 REAL TIME * 112.95 SEC DISK USED * 33.24 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> = 0.999949 <11.1|11.1> = 0.999960 <12.1|12.1> = 0.999949 <13.1|13.1> = 0.999947 <14.1|14.1> = 0.999949 <15.1|15.1> = 0.999946 <16.1|16.1> = 0.999945 <17.1|17.1> = 0.999945 <18.1|18.1> = 0.999941 <19.1|19.1> = 0.999894 <20.1|20.1> = 0.999895 <21.1|21.1> = 0.999891 <22.1|22.1> = 0.999890 <23.1|23.1> = 0.999889 <24.1|24.1> = 0.999895 <25.1|25.1> = 0.999902 <26.1|26.1> = 0.999909 <27.1|27.1> = 0.999908 <28.1|28.1> = 0.999918 <29.1|29.1> = 0.999898 <30.1|30.1> = 0.999879 <31.1|31.1> = 0.999884 <32.1|32.1> = 0.999902 <33.1|33.1> = 0.999845 <34.1|34.1> = 0.999858 <35.1|35.1> = 0.999854 <36.1|36.1> = 0.999837 <37.1|37.1> = 0.999826 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 -495.07249427 1362.474837 -0.57181 0.15388 -0.27481 0 start 2 0.000D+00 0.298D-02 -495.12247201 1362.993823 -0.55559 0.14025 -0.24793 1 diag,B 3 0.832D-02 0.476D-03 -495.12578991 1362.637882 -0.54676 0.14060 -0.24762 2 diag,B 4 0.211D-02 0.107D-03 -495.12616718 1362.567307 -0.54337 0.14465 -0.24767 3 diag,B 5 0.580D-03 0.316D-04 -495.12620569 1362.498423 -0.54183 0.14527 -0.24695 4 diag,B 6 0.156D-03 0.117D-04 -495.12621007 1362.500498 -0.54143 0.14624 -0.24700 5 diag,B 7 0.496D-04 0.474D-05 -495.12621097 1362.500377 -0.54105 0.14619 -0.24674 6 diag,B 8 0.212D-04 0.221D-05 -495.12621127 1362.500184 -0.54085 0.14621 -0.24670 7 orth 9 0.875D-05 0.115D-05 -495.12621142 1362.500398 -0.54071 0.14619 -0.24667 8 diag,B 10 0.355D-05 0.932D-06 -495.12621157 1362.500368 -0.54064 0.14618 -0.24668 9 diag,B 11 0.254D-05 0.852D-06 -495.12621183 1362.500207 -0.54065 0.14618 -0.24666 0 orth Final alpha occupancy: 37 Final beta occupancy: 36 !RHF STATE 1.1 Energy -495.126211826725 Nuclear energy 505.46949305 One-electron energy -1681.84580863 Two-electron energy 681.25010375 Virial quotient -1.00099891 !RHF STATE 1.1 Dipole moment -0.54064923 0.14618259 -0.24666319 Dipole moment /Debye -1.37410328 0.37153474 -0.62691424 Orbital energies: 1.1 2.1 3.1 4.1 5.1 6.1 7.1 8.1 9.1 10.1 -20.658255 -20.653745 -20.631989 -20.629801 -11.303495 -11.296187 -11.229915 -11.226453 -11.216707 -1.551681 11.1 12.1 13.1 14.1 15.1 16.1 17.1 18.1 19.1 20.1 -1.496903 -1.245881 -1.177292 -1.059873 -1.015516 -0.929499 -0.852120 -0.815837 -0.742129 -0.705411 21.1 22.1 23.1 24.1 25.1 26.1 27.1 28.1 29.1 30.1 -0.700514 -0.675907 -0.648921 -0.631688 -0.608118 -0.593960 -0.571284 -0.555611 -0.548540 -0.519654 31.1 32.1 33.1 34.1 35.1 36.1 37.1 38.1 39.1 -0.511997 -0.506434 -0.491455 -0.479517 -0.466476 -0.443069 -0.561847 0.051740 0.052286 HOMO 37.1 -0.561847 = -15.2886eV LUMO 38.1 0.051740 = 1.4079eV LUMO-HOMO 0.613587 = 16.6966eV ********************************************************************************************************************************** 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 * 156.01 77.20 69.98 3.02 5.07 0.15 0.41 REAL TIME * 198.93 SEC DISK USED * 33.40 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: 339.59 sec, npass= 1 Memory used: 821.42 MW Geminal basis: OPTFULL GEM_TYPE=SLATER BETA=0.9 NGEM=6 Optimizing Gaussian exponents for each gem_beta Geminal optimization for beta= 0.9000 Weight function: m=0, omega= 1.3652 Augmented Hessian optimization of geminal fit. Trust ratio= 0.40000 Convergence reached after 14 iterations. Final gradient= 1.49D-16, Step= 2.12D-07, Delta= 1.32D-09 Alpha: 0.16713 0.72638 2.57315 8.59263 32.33955 179.26007 Coeff: 0.29008 0.30523 0.17630 0.10448 0.06448 0.03994 WFN_F12=FIX,EG DECOUPLE_EXPL=F HYBRID=0 NOX=F SEMIINT_F12=T CORE_SINGLES=F AO(A)-basis ORBITAL loaded. Number of functions: 369 RI(R)-basis CC-PVDZ-F12/OPTRI loaded. Number of functions: 836 DF-basis CC-PVDZ/JKFIT loaded. Number of functions: 883 Screening thresholds: THRAO= 1.00D-10 THRMO= 1.00D-09 THRPROD= 1.00D-09 THRSW= 1.00D-05 THROV= 1.00D-12 THRF12= 1.00D-08 CPU time for one-electron matrices 12.86 sec Construction of ABS: Pseudo-inverse stability 1.34E-10 Smallest eigenvalue of S 2.57E-05 (threshold= 1.00E-08) Ratio eigmin/eigmax 1.74E-07 (threshold= 1.00E-09) Smallest eigenvalue of S kept 2.57E-05 (threshold= 2.57E-05, 0 functions deleted, 836 kept) Construction of CABS: Pseudo-inverse stability 8.65E-10 Smallest eigenvalue of S 1.75E-06 (threshold= 1.00E-08) Ratio eigmin/eigmax 1.75E-06 (threshold= 1.00E-09) Smallest eigenvalue of S kept 1.75E-06 (threshold= 1.75E-06, 0 functions deleted, 836 kept) CPU time for basis constructions 1.45 sec Fock operators(MO) rebuilt from dump record. CPU time for fock operators 2.05 sec TOTAL ALPHA BETA Singles Contributions MO -0.004405410 -0.002191165 -0.002214245 Singles Contributions CABS -0.022213728 -0.011154467 -0.011059261 Pure DF-RHF relaxation -0.021916103 CPU time for singles 6.05 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 266.61 sec CPU time for F12 matrices 185.17 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 1.47357659 -1.99025909 -497.13838702 -2.0122E+00 4.71E-01 10.08 1 1 1 0 0 2 1.47363630 -1.98982722 -497.13795515 4.3188E-04 1.42E-04 52.58 0 0 0 1 1 3 1.47396253 -1.99022771 -497.13835564 -4.0050E-04 1.23E-06 103.69 0 0 0 2 2 4 1.47396991 -1.99023037 -497.13835830 -2.6561E-06 7.34E-09 165.13 0 0 0 3 3 5 1.47397076 -1.99023039 -497.13835832 -1.5608E-08 7.96E-11 238.66 0 0 0 4 4 - - Continuing with F12/conv. amplitude coupling turned on. 6 1.47706927 -2.00030495 -497.14843288 -1.0075E-02 4.56E-04 296.35 1 1 1 1 1 7 1.47706694 -2.00030619 -497.14843412 -1.2321E-06 1.82E-08 359.11 1 1 1 2 2 8 1.47706734 -2.00030600 -497.14843393 1.8685E-07 5.03E-11 434.12 1 1 1 3 3 CPU time for iterative RMP2-F12 434.12 sec DF-RMP2-F12 doubles corrections: - - - - - - - - - - - - - - - - Approx. TOTAL A-B A-A B-B RMP2-F12/3C(FIX) -0.347590273 -0.303191748 -0.023473405 -0.020925120 RMP2-F12/3*C(FIX) -0.337514661 -0.296056274 -0.021955120 -0.019503267 RMP2-F12/3*C(DX) -0.342120615 -0.300529250 -0.022037524 -0.019553841 RMP2-F12/3*C(FIX,DX) -0.377675536 -0.334580863 -0.022926424 -0.020168249 DF-RMP2-F12 doubles energies: - - - - - - - - - - - - - - - Approx. TOTAL A-B A-A B-B RMP2 -1.648310316 -1.233335337 -0.210706897 -0.204268083 RMP2-F12/3C(FIX) -1.995900589 -1.536527085 -0.234180302 -0.225193202 RMP2-F12/3*C(FIX) -1.985824977 -1.529391611 -0.232662017 -0.223771349 RMP2-F12/3*C(DX) -1.990430931 -1.533864587 -0.232744421 -0.223821923 RMP2-F12/3*C(FIX,DX) -2.025985852 -1.567916200 -0.233633321 -0.224436332 Reference energy -495.126211826733 CABS relaxation correction to RHF -0.021916103250 New reference energy -495.148127929983 RMP2-F12 singles (MO) energy -0.004405409538 RMP2-F12 pair energy -1.995900589043 RMP2-F12 correlation energy -2.000305998581 RMP2-F12/3C(FIX) energy -497.148433928564 Starting RMP2 calculation Wavefunction is spin-projected ITER. SQ.NORM CORR.ENERGY TOTAL ENERGY ENERGY CHANGE DEN1 VAR(S) VAR(P) DIIS TIME 1 1.46889175 -1.64713883 -496.77335065 -1.64713883 -0.00527920 0.18D-04 0.19D-02 1 1 1340.78 2 1.47339503 -1.65279884 -496.77901066 -0.00566001 -0.00000632 0.56D-06 0.24D-05 2 2 1401.96 3 1.47349187 -1.65286495 -496.77907678 -0.00006611 -0.00000005 0.25D-07 0.98D-08 3 3 1466.45 4 1.47349267 -1.65286457 -496.77907640 0.00000038 0.00000000 0.71D-09 0.11D-09 4 4 1534.84 Norm of t1 vector: 0.03745563 S-energy: -0.00363935 T1 diagnostic: 0.00044080 Norm of t2 vector: 0.68708787 P-energy: -1.64922522 Alpha-Beta: -1.23494001 Alpha-Alpha: -0.21053178 Beta-Beta: -0.20375343 Spin contamination 0.00000000 Reference energy -495.148127929985 RHF-RMP2 correlation energy -1.652864574631 !RHF-RMP2 energy -496.800992504616 (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 1.46923149 -1.62512656 -496.75133839 -1.62512656 -0.04763648 0.10D-01 0.80D-02 1 1 3738.80 2 1.50850171 -1.66648134 -496.79269317 -0.04135478 -0.00480991 0.77D-03 0.13D-02 2 2 5510.40 3 1.53032527 -1.67672960 -496.80294142 -0.01024825 -0.00090660 0.67D-03 0.97D-04 3 3 7100.00 4 1.54345610 -1.68083181 -496.80704364 -0.00410221 -0.00029338 0.21D-03 0.33D-04 4 4 8169.55 5 1.55429020 -1.68234204 -496.80855386 -0.00151023 -0.00009638 0.84D-04 0.74D-05 5 5 9630.94 6 1.56281370 -1.68311483 -496.80932665 -0.00077279 -0.00001587 0.91D-05 0.26D-05 6 6 11299.08 7 1.56613679 -1.68341387 -496.80962570 -0.00029904 -0.00000236 0.12D-05 0.44D-06 6 1 13380.09 8 1.56646712 -1.68341428 -496.80962610 -0.00000041 -0.00000047 0.22D-06 0.96D-07 6 3 15423.71 9 1.56677722 -1.68345947 -496.80967129 -0.00004519 -0.00000008 0.40D-07 0.15D-07 6 2 17032.09 10 1.56680019 -1.68345923 -496.80967106 0.00000024 -0.00000001 0.84D-08 0.25D-08 6 4 18405.07 11 1.56679254 -1.68345535 -496.80966718 0.00000387 0.00000000 0.17D-08 0.79D-09 6 5 19775.80 12 1.56679799 -1.68345335 -496.80966517 0.00000201 0.00000000 0.60D-09 0.11D-09 6 6 21711.91 13 1.56679166 -1.68345193 -496.80966375 0.00000142 0.00000000 0.29D-09 0.34D-10 6 1 24041.53 Norm of t1 vector: 0.22771789 S-energy: -0.00432952 T1 diagnostic: 0.02121406 D1 diagnostic: 0.13168267 Norm of t2 vector: 0.71759057 P-energy: -1.67912241 Alpha-Beta: -1.30325727 Alpha-Alpha: -0.18939801 Beta-Beta: -0.18646713 Singles amplitudes (print threshold = 0.500E-01): I SYM. A A T(IA) [Beta-Beta] 14 1 1 0.05635195 16 1 1 -0.07846214 17 1 1 0.05331308 20 1 1 -0.05341523 25 1 1 -0.05474652 26 1 1 0.05134119 Spin contamination 0.00000000 RESULTS ======= Reference energy -495.126211826735 CABS relaxation correction to RHF -0.021916103250 New reference energy -495.148127929985 F12 corrections for ansatz 3C(FIX) added to RCCSD energy. Coupling mode: 7 RCCSD-F12a singles energy -0.004329517441 RCCSD-F12a pair energy -2.015378455736 RCCSD-F12a correlation energy -2.019707973177 Triples (T) contribution -0.067677591306 Total correlation energy -2.087385564483 RHF-RCCSD-F12a energy -497.167835903162 RHF-RCCSD[T]-F12a energy -497.239584819917 RHF-RCCSD-T-F12a energy -497.234521931012 !RHF-RCCSD(T)-F12a energy -497.235513494468 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 (13 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 * 67158.67 67002.63 77.20 69.98 3.02 5.07 0.15 0.41 REAL TIME * 76609.66 SEC DISK USED * 143.94 GB SF USED * 109.17 GB GA USED * 2.40 MB (max) 0.00 MB (current) ********************************************************************************************************************************** RCCSD(T)-F12A RHF-SCF RHF-SCF RHF-SCF -497.23551349 -495.12621183 -494.99067744 -488.72563985 ********************************************************************************************************************************** Variable memory released