Primary working directories : /scratch/9518082 Secondary working directories : /scratch/9518082 Wavefunction directory : /groups/kemi/otkjaer/research/hydroperoxide/methyl/25-mhhp/irc-15/avtz/ Main file repository : /groups/kemi/otkjaer/research/hydroperoxide/methyl/25-mhhp/irc-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 /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 node146.cluster 7 Number of processes for MPI-2 version of Molpro: nprocs(total)= 8 nprocs(compute)= 7 nprocs(helper)= 1 ga_uses_ma=false, calling ma_init with nominal heap. GA-space will be limited to 8.0 MW (determined by -G option) Using customized tuning parameters: mindgm=20; mindgv=24; mindgc=8; mindgr=1; noblas=0; minvec=7 default implementation of scratch files=sf geometry={angstrom C -2.3322653314 -1.3444071776 -0.5354997903 H -2.3703798897 -1.3169219832 -1.6250726495 H -1.816187688 -2.2615772484 -0.2427017708 H -3.3514572277 -1.3837750252 -0.1521662565 C -1.6110962373 -0.1185841828 0.0187319457 C -0.1534277978 -0.1208794359 -0.4673813776 H -0.1428421186 -0.1505274385 -1.5603088521 H 0.3070099904 -1.0556563014 -0.1359316094 C 0.6784058554 1.0564948359 0.0235876679 H 0.5474389209 1.1811488937 1.0996480456 H 0.3381702233 1.9833111828 -0.4438280467 C 2.1567154311 0.9298956843 -0.2870005365 H 2.3491229563 0.7095626515 -1.3361970537 H 2.6990286053 1.8259062217 0.0124765233 C -2.3469394637 1.1528558949 -0.3790922955 H -1.9117146051 2.0225970252 0.1106205785 H -2.3036768366 1.2988756769 -1.4588208422 H -3.3919820483 1.0880565798 -0.0783584362 O -1.647068249 -0.143893936 1.4463270944 H -1.2607385988 -0.9681287029 1.7473456617 O 2.7623606981 -0.1322890735 0.4880704251 O 2.8237284111 -1.2555561413 -0.1678354253 } 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= 0.15 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/node146.cluster(x86_64) 64 bit mpp version DATE: 09-Apr-18 TIME: 06:56:38 ********************************************************************************************************************************** SHA1: 2c68d29c09da70e1723824271fadde4bcd5f07a0 ********************************************************************************************************************************** Geometry recognized as XYZ Variable memory set to 1995000000 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 -4.407342742 -2.540561375 -1.011947947 2 H 1.00 -4.479368819 -2.488621885 -3.070942251 3 H 1.00 -3.432097334 -4.273761625 -0.458639878 4 H 1.00 -6.333336302 -2.614955825 -0.287552551 5 C 6.00 -3.044530660 -0.224091629 0.035398247 6 C 6.00 -0.289936519 -0.228429029 -0.883222803 7 H 1.00 -0.269932484 -0.284455634 -2.948556411 8 H 1.00 0.580164801 -1.994901299 -0.256873514 9 C 6.00 1.282001273 1.996485899 0.044574232 10 H 1.00 1.034509634 2.232047930 2.078033647 11 H 1.00 0.639049108 3.747914969 -0.838713458 12 C 6.00 4.075601508 1.757248174 -0.542352414 13 H 1.00 4.439199036 1.340879084 -2.525046489 14 H 1.00 5.100424885 3.450462701 0.023577212 15 C 6.00 -4.435072833 2.178581910 -0.716380617 16 H 1.00 -3.612617045 3.822154452 0.209042598 17 H 1.00 -4.353318316 2.454519308 -2.756771867 18 H 1.00 -6.409917114 2.056128951 -0.148075985 19 O 8.00 -3.112507910 -0.271920131 2.733162105 20 H 1.00 -2.382450675 -1.829498108 3.302004758 21 O 8.00 5.220105196 -0.249990119 0.922319436 22 O 8.00 5.336073366 -2.372657250 -0.317162989 Bond lengths in Bohr (Angstrom) 1-2 2.060908298 1-3 2.064276273 1-4 2.059061537 1-5 2.884479659 5-6 2.903734204 ( 1.090585701) ( 1.092367957) ( 1.089608437) ( 1.526400896) ( 1.536589962) 5-15 2.876042269 5-19 2.699043961 6- 7 2.066190227 6- 8 2.066352830 6- 9 2.877853748 ( 1.521936021) ( 1.428272550) ( 1.093380778) ( 1.093466823) ( 1.522894614) 9-10 2.061964785 9-11 2.064240397 9-12 2.864597677 12-13 2.058310516 12-14 2.058522462 ( 1.091144770) ( 1.092348972) ( 1.515879804) ( 1.089211014) ( 1.089323171) 12-21 2.735718897 15-16 2.057710463 15-17 2.060587707 15-18 2.058634211 19-20 1.811798743 ( 1.447680091) ( 1.088893480) ( 1.090416052) ( 1.089382306) ( 0.958762602) 21-22 2.460788704 ( 1.302193298) Bond angles 1- 5- 6 109.39804035 1- 5-15 110.33801526 1- 5-19 109.68170065 2- 1- 3 107.78597056 2-1-4 108.64491797 2-1-5 111.04078777 3-1-4 108.49811745 3-1-5 110.71653254 4-1-5 110.07228457 5-6-7 108.99297396 5-6-8 107.74831523 5-6-9 114.52044401 5-15-16 110.88339349 5-15-17 110.58032667 5-15-18 109.99634622 5-19-20 108.59656044 6- 5-15 112.16112692 6- 5-19 109.88138930 6- 9-10 109.91928688 6- 9-11 110.35748021 6- 9-12 113.70697461 7- 6- 8 106.00583035 7- 6- 9 109.75104027 8- 6- 9 109.46263605 9-12-13 112.73857776 9-12-14 111.12982798 9-12-21 111.07366143 10- 9-11 106.71848827 10- 9-12 109.18688457 11- 9-12 106.67479913 12-21-22 112.51616693 13-12-14 110.07597171 13-12-21 107.06142909 14-12-21 104.36179948 15- 5-19 105.30138748 16-15-17 108.81465107 16-15-18 107.86553529 17-15-18 108.62538840 NUCLEAR CHARGE: 73 NUMBER OF PRIMITIVE AOS: 174 NUMBER OF SYMMETRY AOS: 174 NUMBER OF CONTRACTIONS: 58 ( 58A ) NUMBER OF CORE ORBITALS: 9 ( 9A ) NUMBER OF VALENCE ORBITALS: 49 ( 49A ) NUCLEAR REPULSION ENERGY 490.28313570 Eigenvalues of metric 1 0.198E+00 0.210E+00 0.224E+00 0.233E+00 0.267E+00 0.301E+00 0.342E+00 0.349E+00 Contracted 2-electron integrals neglected if value below 1.0D-11 AO integral compression algorithm 1 Integral accuracy 1.0D-11 8.126 MB (compressed) written to integral file ( 70.7%) Node minimum: 0.786 MB, node maximum: 1.311 MB NUMBER OF SORTED TWO-ELECTRON INTEGRALS: 209230. BUFFER LENGTH: 32768 NUMBER OF SEGMENTS: 1 SEGMENT LENGTH: 209230 RECORD LENGTH: 524288 Memory used in sort: 0.77 MW SORT1 READ 1556729. AND WROTE 165392. INTEGRALS IN 1 RECORDS. CPU TIME: 0.06 SEC, REAL TIME: 0.12 SEC SORT2 READ 1191707. AND WROTE 1464616. INTEGRALS IN 35 RECORDS. CPU TIME: 0.01 SEC, REAL TIME: 0.02 SEC Node minimum: 208498. Node maximum: 209965. integrals OPERATOR DM FOR CENTER 0 COORDINATES: 0.000000 0.000000 0.000000 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 18 13.27 500 610 700 900 950 970 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 * 0.52 0.40 REAL TIME * 2.30 SEC DISK USED * 33.86 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 -453.35185922 1309.561778 -0.23605 0.90226 -0.79677 0 start 2 0.000D+00 0.959D-02 -453.47843008 1306.332182 -0.33951 0.44218 -0.71577 1 diag,B 3 0.151D-01 0.254D-02 -453.49166852 1305.351132 -0.27377 0.33735 -0.61951 2 diag,B 4 0.378D-02 0.122D-02 -453.49922061 1305.061455 -0.22208 0.22190 -0.62490 3 diag,B 5 0.289D-02 0.819D-03 -453.50319660 1305.016869 -0.19467 0.17811 -0.62988 4 diag,B 6 0.200D-02 0.585D-03 -453.50671802 1304.957374 -0.16437 0.14681 -0.63200 5 diag,B 7 0.382D-02 0.124D-03 -453.50672682 1304.987156 -0.17179 0.14109 -0.64119 6 fixocc 8 0.289D-03 0.682D-04 -453.50674458 1304.975352 -0.17044 0.14110 -0.63880 7 diag,B 9 0.333D-03 0.182D-04 -453.50674569 1304.979337 -0.17181 0.14077 -0.63970 8 diag,B 10 0.746D-04 0.448D-05 -453.50674575 1304.978499 -0.17188 0.14090 -0.63957 9 orth 11 0.215D-04 0.208D-05 -453.50674577 1304.978836 -0.17192 0.14086 -0.63966 9 diag,B 12 0.629D-05 0.708D-06 -453.50674578 1304.978826 -0.17189 0.14086 -0.63966 0 orth Final alpha occupancy: 37 Final beta occupancy: 36 !RHF STATE 1.1 Energy -453.506745779511 Nuclear energy 490.28313570 One-electron energy -1596.27929424 Two-electron energy 652.48941275 Virial quotient -1.00875196 !RHF STATE 1.1 Dipole moment -0.17189122 0.14085820 -0.63966179 Dipole moment /Debye -0.43687528 0.35800239 -1.62575160 Orbital energies: 1.1 2.1 3.1 4.1 5.1 6.1 7.1 8.1 9.1 10.1 -20.345955 -20.331754 -20.239225 -11.109467 -11.101844 -11.056436 -11.048547 -11.039669 -11.037363 -1.456226 11.1 12.1 13.1 14.1 15.1 16.1 17.1 18.1 19.1 20.1 -1.288035 -1.092339 -1.037715 -0.978214 -0.906756 -0.878638 -0.785529 -0.722167 -0.633264 -0.627058 21.1 22.1 23.1 24.1 25.1 26.1 27.1 28.1 29.1 30.1 -0.599159 -0.592559 -0.578721 -0.552547 -0.543362 -0.520297 -0.495665 -0.492738 -0.476657 -0.469432 31.1 32.1 33.1 34.1 35.1 36.1 37.1 38.1 39.1 -0.448431 -0.439129 -0.425746 -0.385624 -0.347217 -0.339910 -0.453676 0.509960 0.527479 HOMO 37.1 -0.453676 = -12.3452eV LUMO 38.1 0.509960 = 13.8767eV LUMO-HOMO 0.963636 = 26.2219eV ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 18 13.27 500 610 700 900 950 970 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 0.76 700 1000 520 2100 GEOM BASIS MCVARS RHF PROGRAMS * TOTAL RHF INT CPU TIMES * 0.67 0.15 0.40 REAL TIME * 3.01 SEC DISK USED * 135.85 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 -4.407342742 -2.540561375 -1.011947947 2 H 1.00 -4.479368819 -2.488621885 -3.070942251 3 H 1.00 -3.432097334 -4.273761625 -0.458639878 4 H 1.00 -6.333336302 -2.614955825 -0.287552551 5 C 6.00 -3.044530660 -0.224091629 0.035398247 6 C 6.00 -0.289936519 -0.228429029 -0.883222803 7 H 1.00 -0.269932484 -0.284455634 -2.948556411 8 H 1.00 0.580164801 -1.994901299 -0.256873514 9 C 6.00 1.282001273 1.996485899 0.044574232 10 H 1.00 1.034509634 2.232047930 2.078033647 11 H 1.00 0.639049108 3.747914969 -0.838713458 12 C 6.00 4.075601508 1.757248174 -0.542352414 13 H 1.00 4.439199036 1.340879084 -2.525046489 14 H 1.00 5.100424885 3.450462701 0.023577212 15 C 6.00 -4.435072833 2.178581910 -0.716380617 16 H 1.00 -3.612617045 3.822154452 0.209042598 17 H 1.00 -4.353318316 2.454519308 -2.756771867 18 H 1.00 -6.409917114 2.056128951 -0.148075985 19 O 8.00 -3.112507910 -0.271920131 2.733162105 20 H 1.00 -2.382450675 -1.829498108 3.302004758 21 O 8.00 5.220105196 -0.249990119 0.922319436 22 O 8.00 5.336073366 -2.372657250 -0.317162989 Bond lengths in Bohr (Angstrom) 1-2 2.060908298 1-3 2.064276273 1-4 2.059061537 1-5 2.884479659 5-6 2.903734204 ( 1.090585701) ( 1.092367957) ( 1.089608437) ( 1.526400896) ( 1.536589962) 5-15 2.876042269 5-19 2.699043961 6- 7 2.066190227 6- 8 2.066352830 6- 9 2.877853748 ( 1.521936021) ( 1.428272550) ( 1.093380778) ( 1.093466823) ( 1.522894614) 9-10 2.061964785 9-11 2.064240397 9-12 2.864597677 12-13 2.058310516 12-14 2.058522462 ( 1.091144770) ( 1.092348972) ( 1.515879804) ( 1.089211014) ( 1.089323171) 12-21 2.735718897 15-16 2.057710463 15-17 2.060587707 15-18 2.058634211 19-20 1.811798743 ( 1.447680091) ( 1.088893480) ( 1.090416052) ( 1.089382306) ( 0.958762602) 21-22 2.460788704 ( 1.302193298) Bond angles 1- 5- 6 109.39804035 1- 5-15 110.33801526 1- 5-19 109.68170065 2- 1- 3 107.78597056 2-1-4 108.64491797 2-1-5 111.04078777 3-1-4 108.49811745 3-1-5 110.71653254 4-1-5 110.07228457 5-6-7 108.99297396 5-6-8 107.74831523 5-6-9 114.52044401 5-15-16 110.88339349 5-15-17 110.58032667 5-15-18 109.99634622 5-19-20 108.59656044 6- 5-15 112.16112692 6- 5-19 109.88138930 6- 9-10 109.91928688 6- 9-11 110.35748021 6- 9-12 113.70697461 7- 6- 8 106.00583035 7- 6- 9 109.75104027 8- 6- 9 109.46263605 9-12-13 112.73857776 9-12-14 111.12982798 9-12-21 111.07366143 10- 9-11 106.71848827 10- 9-12 109.18688457 11- 9-12 106.67479913 12-21-22 112.51616693 13-12-14 110.07597171 13-12-21 107.06142909 14-12-21 104.36179948 15- 5-19 105.30138748 16-15-17 108.81465107 16-15-18 107.86553529 17-15-18 108.62538840 NUCLEAR CHARGE: 73 NUMBER OF PRIMITIVE AOS: 334 NUMBER OF SYMMETRY AOS: 325 NUMBER OF CONTRACTIONS: 191 ( 191A ) NUMBER OF CORE ORBITALS: 9 ( 9A ) NUMBER OF VALENCE ORBITALS: 49 ( 49A ) NUCLEAR REPULSION ENERGY 490.28313570 Eigenvalues of metric 1 0.169E-02 0.273E-02 0.356E-02 0.451E-02 0.544E-02 0.718E-02 0.111E-01 0.133E-01 Contracted 2-electron integrals neglected if value below 1.0D-11 AO integral compression algorithm 1 Integral accuracy 1.0D-11 538.182 MB (compressed) written to integral file ( 42.5%) Node minimum: 42.467 MB, node maximum: 93.061 MB NUMBER OF SORTED TWO-ELECTRON INTEGRALS: 24016230. BUFFER LENGTH: 32768 NUMBER OF SEGMENTS: 2 SEGMENT LENGTH: 15991171 RECORD LENGTH: 524288 Memory used in sort: 16.55 MW SORT1 READ 158428832. AND WROTE 19549603. INTEGRALS IN 57 RECORDS. CPU TIME: 3.27 SEC, REAL TIME: 5.98 SEC SORT2 READ 137101812. AND WROTE 168113616. INTEGRALS IN 2422 RECORDS. CPU TIME: 0.41 SEC, REAL TIME: 1.38 SEC Node minimum: 24008373. Node maximum: 24024090. integrals OPERATOR DM FOR CENTER 0 COORDINATES: 0.000000 0.000000 0.000000 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 18 14.52 500 610 700 900 950 970 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 0.84 700 1000 520 2100 1001 GEOM BASIS MCVARS RHF BASIS PROGRAMS * TOTAL INT RHF INT CPU TIMES * 7.08 6.41 0.15 0.40 REAL TIME * 14.01 SEC DISK USED * 2.32 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: 191 Previous basis size: 58 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> = 0.999829 < 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> = 0.999829 <10.1|10.1> = 0.999512 <11.1|11.1> = 0.999762 <12.1|12.1> = 0.999536 <13.1|13.1> = 0.999803 <14.1|14.1> = 0.999771 <15.1|15.1> = 0.999868 <16.1|16.1> = 0.999697 <17.1|17.1> = 0.999546 <18.1|18.1> = 0.999471 <19.1|19.1> = 0.998766 <20.1|20.1> = 0.999021 <21.1|21.1> = 0.998703 <22.1|22.1> = 0.998477 <23.1|23.1> = 0.998591 <24.1|24.1> = 0.998327 <25.1|25.1> = 0.998725 <26.1|26.1> = 0.999026 <27.1|27.1> = 0.998550 <28.1|28.1> = 0.998726 <29.1|29.1> = 0.999173 <30.1|30.1> = 0.998272 <31.1|31.1> = 0.998480 <32.1|32.1> = 0.998710 <33.1|33.1> = 0.997379 <34.1|34.1> = 0.997880 <35.1|35.1> = 0.995893 <36.1|36.1> = 0.996524 <37.1|37.1> = 0.994945 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 -458.70359097 1310.783151 -0.19920 0.16281 -0.68995 0 start 2 0.000D+00 0.114D-01 -459.21020735 1301.318130 -0.23193 0.20614 -0.51871 1 diag,B 3 0.192D-01 0.260D-02 -459.25639554 1302.182918 -0.22889 0.24078 -0.69691 2 diag,B 4 0.585D-02 0.929D-03 -459.26467597 1301.519334 -0.25383 0.27292 -0.67124 3 diag,B 5 0.212D-02 0.360D-03 -459.26660539 1301.569867 -0.26862 0.29102 -0.69996 4 diag,B 6 0.947D-03 0.133D-03 -459.26694911 1301.564813 -0.28080 0.31150 -0.69967 5 diag,B 7 0.439D-03 0.442D-04 -459.26698926 1301.567802 -0.28482 0.31526 -0.70180 6 diag,B 8 0.111D-03 0.207D-04 -459.26700694 1301.569332 -0.28721 0.31975 -0.70130 7 orth 9 0.594D-04 0.130D-04 -459.26701335 1301.571109 -0.28840 0.32148 -0.70149 8 diag,B 10 0.292D-04 0.738D-05 -459.26701685 1301.569117 -0.28905 0.32282 -0.70129 9 diag,B 11 0.267D-04 0.345D-05 -459.26701753 1301.567973 -0.28920 0.32322 -0.70120 9 diag,B 12 0.133D-04 0.141D-05 -459.26701766 1301.567783 -0.28916 0.32324 -0.70113 9 diag,B 13 0.418D-05 0.107D-05 -459.26701783 1301.567628 -0.28917 0.32329 -0.70110 0 orth Final alpha occupancy: 37 Final beta occupancy: 36 !RHF STATE 1.1 Energy -459.267017834844 Nuclear energy 490.28313570 One-electron energy -1600.33396759 Two-electron energy 650.78381405 Virial quotient -1.00023450 !RHF STATE 1.1 Dipole moment -0.28917268 0.32329169 -0.70110338 Dipole moment /Debye -0.73495549 0.82167170 -1.78191034 Orbital energies: 1.1 2.1 3.1 4.1 5.1 6.1 7.1 8.1 9.1 10.1 -20.649490 -20.644001 -20.550932 -11.295583 -11.286787 -11.233586 -11.228848 -11.223246 -11.219356 -1.545714 11.1 12.1 13.1 14.1 15.1 16.1 17.1 18.1 19.1 20.1 -1.361419 -1.170446 -1.086950 -1.027061 -0.945290 -0.926359 -0.833259 -0.773970 -0.700340 -0.693028 21.1 22.1 23.1 24.1 25.1 26.1 27.1 28.1 29.1 30.1 -0.664725 -0.658231 -0.635471 -0.616048 -0.591196 -0.577411 -0.551967 -0.535892 -0.527537 -0.515513 31.1 32.1 33.1 34.1 35.1 36.1 37.1 38.1 39.1 -0.509313 -0.492898 -0.488953 -0.467320 -0.453251 -0.426450 -0.550583 0.167345 0.191531 HOMO 37.1 -0.550583 = -14.9821eV LUMO 38.1 0.167345 = 4.5537eV LUMO-HOMO 0.717928 = 19.5358eV ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 18 14.52 500 610 700 900 950 970 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 1.90 700 1000 520 2100 1001 2101 GEOM BASIS MCVARS RHF BASIS RHF PROGRAMS * TOTAL RHF INT RHF INT CPU TIMES * 10.66 3.58 6.41 0.15 0.40 REAL TIME * 18.07 SEC DISK USED * 2.37 GB SF USED * 0.15 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 -4.407342742 -2.540561375 -1.011947947 2 H 1.00 -4.479368819 -2.488621885 -3.070942251 3 H 1.00 -3.432097334 -4.273761625 -0.458639878 4 H 1.00 -6.333336302 -2.614955825 -0.287552551 5 C 6.00 -3.044530660 -0.224091629 0.035398247 6 C 6.00 -0.289936519 -0.228429029 -0.883222803 7 H 1.00 -0.269932484 -0.284455634 -2.948556411 8 H 1.00 0.580164801 -1.994901299 -0.256873514 9 C 6.00 1.282001273 1.996485899 0.044574232 10 H 1.00 1.034509634 2.232047930 2.078033647 11 H 1.00 0.639049108 3.747914969 -0.838713458 12 C 6.00 4.075601508 1.757248174 -0.542352414 13 H 1.00 4.439199036 1.340879084 -2.525046489 14 H 1.00 5.100424885 3.450462701 0.023577212 15 C 6.00 -4.435072833 2.178581910 -0.716380617 16 H 1.00 -3.612617045 3.822154452 0.209042598 17 H 1.00 -4.353318316 2.454519308 -2.756771867 18 H 1.00 -6.409917114 2.056128951 -0.148075985 19 O 8.00 -3.112507910 -0.271920131 2.733162105 20 H 1.00 -2.382450675 -1.829498108 3.302004758 21 O 8.00 5.220105196 -0.249990119 0.922319436 22 O 8.00 5.336073366 -2.372657250 -0.317162989 Bond lengths in Bohr (Angstrom) 1-2 2.060908298 1-3 2.064276273 1-4 2.059061537 1-5 2.884479659 5-6 2.903734204 ( 1.090585701) ( 1.092367957) ( 1.089608437) ( 1.526400896) ( 1.536589962) 5-15 2.876042269 5-19 2.699043961 6- 7 2.066190227 6- 8 2.066352830 6- 9 2.877853748 ( 1.521936021) ( 1.428272550) ( 1.093380778) ( 1.093466823) ( 1.522894614) 9-10 2.061964785 9-11 2.064240397 9-12 2.864597677 12-13 2.058310516 12-14 2.058522462 ( 1.091144770) ( 1.092348972) ( 1.515879804) ( 1.089211014) ( 1.089323171) 12-21 2.735718897 15-16 2.057710463 15-17 2.060587707 15-18 2.058634211 19-20 1.811798743 ( 1.447680091) ( 1.088893480) ( 1.090416052) ( 1.089382306) ( 0.958762602) 21-22 2.460788704 ( 1.302193298) Bond angles 1- 5- 6 109.39804035 1- 5-15 110.33801526 1- 5-19 109.68170065 2- 1- 3 107.78597056 2-1-4 108.64491797 2-1-5 111.04078777 3-1-4 108.49811745 3-1-5 110.71653254 4-1-5 110.07228457 5-6-7 108.99297396 5-6-8 107.74831523 5-6-9 114.52044401 5-15-16 110.88339349 5-15-17 110.58032667 5-15-18 109.99634622 5-19-20 108.59656044 6- 5-15 112.16112692 6- 5-19 109.88138930 6- 9-10 109.91928688 6- 9-11 110.35748021 6- 9-12 113.70697461 7- 6- 8 106.00583035 7- 6- 9 109.75104027 8- 6- 9 109.46263605 9-12-13 112.73857776 9-12-14 111.12982798 9-12-21 111.07366143 10- 9-11 106.71848827 10- 9-12 109.18688457 11- 9-12 106.67479913 12-21-22 112.51616693 13-12-14 110.07597171 13-12-21 107.06142909 14-12-21 104.36179948 15- 5-19 105.30138748 16-15-17 108.81465107 16-15-18 107.86553529 17-15-18 108.62538840 NUCLEAR CHARGE: 73 NUMBER OF PRIMITIVE AOS: 512 NUMBER OF SYMMETRY AOS: 494 NUMBER OF CONTRACTIONS: 387 ( 387A ) NUMBER OF CORE ORBITALS: 9 ( 9A ) NUMBER OF VALENCE ORBITALS: 49 ( 49A ) NUCLEAR REPULSION ENERGY 490.28313570 Eigenvalues of metric 1 0.270E-04 0.526E-04 0.102E-03 0.130E-03 0.194E-03 0.212E-03 0.243E-03 0.362E-03 Contracted 2-electron integrals neglected if value below 1.0D-12 AO integral compression algorithm 1 Integral accuracy 1.0D-12 10090.709 MB (compressed) written to integral file ( 41.5%) Node minimum: 1391.460 MB, node maximum: 1501.823 MB NUMBER OF SORTED TWO-ELECTRON INTEGRALS: 402627225. BUFFER LENGTH: 32768 NUMBER OF SEGMENTS: 13 SEGMENT LENGTH: 31995432 RECORD LENGTH: 524288 Memory used in sort: 32.55 MW SORT1 READ 3042124097. AND WROTE 336276044. INTEGRALS IN 968 RECORDS. CPU TIME: 48.42 SEC, REAL TIME: 60.89 SEC SORT2 READ 2335605874. AND WROTE 2818390581. INTEGRALS IN 37982 RECORDS. CPU TIME: 6.38 SEC, REAL TIME: 10.68 SEC Node minimum: 402595050. Node maximum: 402659403. integrals OPERATOR DM FOR CENTER 0 COORDINATES: 0.000000 0.000000 0.000000 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 18 18.67 500 610 700 900 950 970 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 2.41 700 1000 520 2100 1001 2101 1002 GEOM BASIS MCVARS RHF BASIS RHF BASIS PROGRAMS * TOTAL INT RHF INT RHF INT CPU TIMES * 80.56 69.90 3.58 6.41 0.15 0.40 REAL TIME * 106.62 SEC DISK USED * 38.10 GB SF USED * 0.15 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: 387 Previous basis size: 191 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> = 0.999999 < 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> = 0.999999 <10.1|10.1> = 0.999946 <11.1|11.1> = 0.999957 <12.1|12.1> = 0.999947 <13.1|13.1> = 0.999948 <14.1|14.1> = 0.999948 <15.1|15.1> = 0.999956 <16.1|16.1> = 0.999948 <17.1|17.1> = 0.999943 <18.1|18.1> = 0.999933 <19.1|19.1> = 0.999901 <20.1|20.1> = 0.999894 <21.1|21.1> = 0.999901 <22.1|22.1> = 0.999899 <23.1|23.1> = 0.999927 <24.1|24.1> = 0.999902 <25.1|25.1> = 0.999921 <26.1|26.1> = 0.999906 <27.1|27.1> = 0.999913 <28.1|28.1> = 0.999922 <29.1|29.1> = 0.999895 <30.1|30.1> = 0.999901 <31.1|31.1> = 0.999894 <32.1|32.1> = 0.999873 <33.1|33.1> = 0.999893 <34.1|34.1> = 0.999852 <35.1|35.1> = 0.999856 <36.1|36.1> = 0.999847 <37.1|37.1> = 0.999819 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 -459.34219366 1301.573756 -0.29086 0.32512 -0.70101 0 start 2 0.000D+00 0.276D-02 -459.38808053 1301.980545 -0.28550 0.32892 -0.68219 1 diag,B 3 0.869D-02 0.445D-03 -459.39124520 1301.671548 -0.28084 0.32828 -0.70596 2 diag,B 4 0.236D-02 0.103D-03 -459.39163302 1301.615701 -0.28171 0.33541 -0.72890 3 diag,B 5 0.668D-03 0.308D-04 -459.39167455 1301.555002 -0.28329 0.33935 -0.73811 4 diag,B 6 0.168D-03 0.980D-05 -459.39167837 1301.561309 -0.28425 0.34047 -0.74167 5 diag,B 7 0.632D-04 0.382D-05 -459.39167892 1301.560204 -0.28459 0.34108 -0.74189 6 diag,B 8 0.242D-04 0.169D-05 -459.39167909 1301.560469 -0.28476 0.34114 -0.74215 7 orth 9 0.793D-05 0.921D-06 -459.39167920 1301.560815 -0.28478 0.34119 -0.74212 8 diag,B 10 0.373D-05 0.792D-06 -459.39167943 1301.560602 -0.28480 0.34120 -0.74212 0 orth Final alpha occupancy: 37 Final beta occupancy: 36 !RHF STATE 1.1 Energy -459.391679433799 Nuclear energy 490.28313570 One-electron energy -1600.45511624 Two-electron energy 650.78030110 Virial quotient -1.00093272 !RHF STATE 1.1 Dipole moment -0.28479823 0.34120075 -0.74211962 Dipole moment /Debye -0.72383749 0.86718901 -1.88615639 Orbital energies: 1.1 2.1 3.1 4.1 5.1 6.1 7.1 8.1 9.1 10.1 -20.652929 -20.649396 -20.553979 -11.293180 -11.289194 -11.230104 -11.226060 -11.217803 -11.213959 -1.545423 11.1 12.1 13.1 14.1 15.1 16.1 17.1 18.1 19.1 20.1 -1.365265 -1.171353 -1.087653 -1.027616 -0.945844 -0.927133 -0.834554 -0.777176 -0.703221 -0.697158 21.1 22.1 23.1 24.1 25.1 26.1 27.1 28.1 29.1 30.1 -0.667810 -0.661556 -0.637907 -0.619038 -0.593936 -0.579952 -0.554397 -0.538575 -0.531078 -0.518215 31.1 32.1 33.1 34.1 35.1 36.1 37.1 38.1 39.1 -0.512013 -0.496466 -0.491362 -0.471148 -0.456607 -0.430511 -0.555266 0.046310 0.049097 HOMO 37.1 -0.555266 = -15.1096eV LUMO 38.1 0.046310 = 1.2602eV LUMO-HOMO 0.601576 = 16.3697eV ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 18 18.67 500 610 700 900 950 970 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 6.65 700 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 * 178.07 97.50 69.90 3.58 6.41 0.15 0.40 REAL TIME * 212.32 SEC DISK USED * 38.27 GB SF USED * 0.60 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: 929 Basis set CC-PVDZ-F12/OPTRI generated. Number of basis functions: 880 Basis set AUG-CC-PVDZ/MP2FIT generated. Number of basis functions: 947 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: 350 ( 350 ) For full I/O caching in triples, increase memory by 2.46 Mwords to 1997.74 Mwords. Number of N-1 electron functions: 55 Number of N-2 electron functions: 1485 Number of singly external CSFs: 19305 Number of doubly external CSFs: 137918781 Total number of CSFs: 137938086 Molecular orbitals read from record 2102.2 Type=RHF/CANONICAL (state 1.1) Integral transformation finished. Total CPU: 393.74 sec, npass= 1 Memory used: 942.60 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= 6.72D-17, Step= 1.63D-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: 387 RI(R)-basis CC-PVDZ-F12/OPTRI loaded. Number of functions: 880 DF-basis CC-PVDZ/JKFIT loaded. Number of functions: 929 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 12.83 sec Construction of ABS: Pseudo-inverse stability 1.51E-10 Smallest eigenvalue of S 2.45E-05 (threshold= 1.00E-08) Ratio eigmin/eigmax 1.64E-07 (threshold= 1.00E-09) Smallest eigenvalue of S kept 2.45E-05 (threshold= 2.45E-05, 0 functions deleted, 880 kept) Construction of CABS: Pseudo-inverse stability 6.79E-10 Smallest eigenvalue of S 2.28E-06 (threshold= 1.00E-08) Ratio eigmin/eigmax 2.28E-06 (threshold= 1.00E-09) Smallest eigenvalue of S kept 2.28E-06 (threshold= 2.28E-06, 0 functions deleted, 880 kept) CPU time for basis constructions 1.61 sec Fock operators(MO) rebuilt from dump record. CPU time for fock operators 2.22 sec TOTAL ALPHA BETA Singles Contributions MO -0.004435464 -0.002205658 -0.002229806 Singles Contributions CABS -0.020963826 -0.010528132 -0.010435694 Pure DF-RHF relaxation -0.020664548 CPU time for singles 5.97 sec AO(A)-basis ORBITAL loaded. Number of functions: 387 RI(R)-basis CC-PVDZ-F12/OPTRI loaded. Number of functions: 880 DF-basis AUG-CC-PVDZ/MP2FIT loaded. Number of functions: 947 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 298.95 sec CPU time for F12 matrices 267.13 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 1.46848596 -1.91800993 -461.33035392 -1.9387E+00 4.66E-01 10.35 1 1 1 0 0 2 1.46849066 -1.91746498 -461.32980896 5.4495E-04 1.42E-04 62.93 0 0 0 1 1 3 1.46881703 -1.91786418 -461.33020817 -3.9920E-04 1.25E-06 118.51 0 0 0 2 2 4 1.46882462 -1.91786686 -461.33021084 -2.6758E-06 7.59E-09 181.23 0 0 0 3 3 5 1.46882549 -1.91786688 -461.33021086 -1.5995E-08 8.58E-11 277.90 0 0 0 4 4 - - Continuing with F12/conv. amplitude coupling turned on. 6 1.47197526 -1.92796335 -461.34030733 -1.0096E-02 4.55E-04 325.90 1 1 1 1 1 7 1.47197246 -1.92796441 -461.34030839 -1.0564E-06 1.79E-08 399.65 1 1 1 2 2 8 1.47197283 -1.92796422 -461.34030820 1.8428E-07 4.93E-11 468.73 1 1 1 3 3 CPU time for iterative RMP2-F12 468.73 sec DF-RMP2-F12 doubles corrections: - - - - - - - - - - - - - - - - Approx. TOTAL A-B A-A B-B RMP2-F12/3C(FIX) -0.329221387 -0.288487800 -0.021635360 -0.019098226 RMP2-F12/3*C(FIX) -0.319124041 -0.281178938 -0.020194233 -0.017750870 RMP2-F12/3*C(DX) -0.322622350 -0.284581717 -0.020258799 -0.017781834 RMP2-F12/3*C(FIX,DX) -0.352100130 -0.313247253 -0.020800985 -0.018051892 DF-RMP2-F12 doubles energies: - - - - - - - - - - - - - - - Approx. TOTAL A-B A-A B-B RMP2 -1.594307371 -1.198856487 -0.200866295 -0.194584589 RMP2-F12/3C(FIX) -1.923528758 -1.487344287 -0.222501655 -0.213682815 RMP2-F12/3*C(FIX) -1.913431412 -1.480035425 -0.221060528 -0.212335459 RMP2-F12/3*C(DX) -1.916929721 -1.483438204 -0.221125094 -0.212366423 RMP2-F12/3*C(FIX,DX) -1.946407501 -1.512103740 -0.221667280 -0.212636481 Reference energy -459.391679433792 CABS relaxation correction to RHF -0.020664548181 New reference energy -459.412343981972 RMP2-F12 singles (MO) energy -0.004435464218 RMP2-F12 pair energy -1.923528758149 RMP2-F12 correlation energy -1.927964222367 RMP2-F12/3C(FIX) energy -461.340308204339 Starting RMP2 calculation Wavefunction is spin-projected ITER. SQ.NORM CORR.ENERGY TOTAL ENERGY ENERGY CHANGE DEN1 VAR(S) VAR(P) DIIS TIME 1 1.46373358 -1.59327948 -460.98495892 -1.59327948 -0.00526910 0.18D-04 0.19D-02 1 1 1541.06 2 1.46826493 -1.59893424 -460.99061368 -0.00565476 -0.00000625 0.58D-06 0.24D-05 2 2 1625.42 3 1.46835955 -1.59899756 -460.99067699 -0.00006332 -0.00000005 0.25D-07 0.10D-07 3 3 1724.45 4 1.46836039 -1.59899721 -460.99067664 0.00000035 0.00000000 0.72D-09 0.11D-09 4 4 1827.47 Norm of t1 vector: 0.03769318 S-energy: -0.00366263 T1 diagnostic: 0.00044628 Norm of t2 vector: 0.68332980 P-energy: -1.59533457 Alpha-Beta: -1.20052511 Alpha-Alpha: -0.20071313 Beta-Beta: -0.19409633 Spin contamination 0.00000000 Reference energy -459.412343981975 RHF-RMP2 correlation energy -1.598997206877 !RHF-RMP2 energy -461.011341188852 (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 1.47116937 -1.58424475 -460.97592419 -1.58424475 -0.04507401 0.93D-02 0.80D-02 1 1 3542.81 2 1.50979321 -1.62419800 -461.01587744 -0.03995325 -0.00438924 0.72D-03 0.12D-02 2 2 5184.22 3 1.53037967 -1.63396530 -461.02564473 -0.00976730 -0.00085561 0.65D-03 0.86D-04 3 3 9521.36 4 1.54264528 -1.63771052 -461.02938995 -0.00374522 -0.00028802 0.21D-03 0.30D-04 4 4 11397.92 5 1.55376050 -1.63920996 -461.03088940 -0.00149944 -0.00008909 0.77D-04 0.68D-05 5 5 13495.95 6 1.56252002 -1.63999085 -461.03167028 -0.00078089 -0.00001213 0.62D-05 0.21D-05 6 6 15574.57 7 1.56525501 -1.64023511 -461.03191454 -0.00024426 -0.00000163 0.82D-06 0.31D-06 6 1 17326.46 8 1.56550611 -1.64023397 -461.03191340 0.00000114 -0.00000031 0.14D-06 0.65D-07 6 3 21539.39 9 1.56573313 -1.64026853 -461.03194796 -0.00003456 -0.00000005 0.30D-07 0.90D-08 6 2 24191.04 10 1.56573779 -1.64026649 -461.03194593 0.00000204 -0.00000001 0.78D-08 0.17D-08 6 4 26458.14 11 1.56573943 -1.64026406 -461.03194349 0.00000244 0.00000000 0.33D-08 0.50D-09 6 5 30812.22 12 1.56573580 -1.64026155 -461.03194099 0.00000250 0.00000000 0.22D-08 0.12D-09 6 3 33610.00 13 1.56573011 -1.64026014 -461.03193957 0.00000141 0.00000000 0.15D-08 0.70D-10 6 6 37077.14 Norm of t1 vector: 0.22437993 S-energy: -0.00435500 T1 diagnostic: 0.02088311 D1 diagnostic: 0.13258059 Norm of t2 vector: 0.71790233 P-energy: -1.63590514 Alpha-Beta: -1.27398529 Alpha-Alpha: -0.18232710 Beta-Beta: -0.17959275 Singles amplitudes (print threshold = 0.500E-01): I SYM. A A T(IA) [Beta-Beta] 13 1 1 -0.07477580 15 1 1 0.07820759 18 1 1 0.05772858 21 1 1 -0.07730313 23 1 1 -0.06029036 Spin contamination 0.00000000 For full I/O caching in triples, increase memory by 199.01 Mwords to 2194.29 Mwords. RESULTS ======= Reference energy -459.391679433795 CABS relaxation correction to RHF -0.020664548181 New reference energy -459.412343981975 F12 corrections for ansatz 3C(FIX) added to RCCSD energy. Coupling mode: 7 RCCSD-F12a singles energy -0.004354998771 RCCSD-F12a pair energy -1.954286893090 RCCSD-F12a correlation energy -1.958641891861 Triples (T) contribution -0.064606272482 Total correlation energy -2.023248164343 RHF-RCCSD-F12a energy -461.370985873836 RHF-RCCSD[T]-F12a energy -461.439345503816 RHF-RCCSD-T-F12a energy -461.434737092700 !RHF-RCCSD(T)-F12a energy -461.435592146319 Program statistics: Available memory in ccsd: 1994993348 Min. memory needed in ccsd: 377725343 Max. memory used in ccsd: 556504952 Max. memory used in cckext: 454017338 (13 integral passes) Max. memory used in cckint: 942598958 ( 1 integral passes) ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 19 18.69 500 610 700 900 950 970 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 8.46 700 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 * 75551.47 75373.38 97.50 69.90 3.58 6.41 0.15 0.40 REAL TIME * 88475.40 SEC DISK USED * 161.10 GB SF USED * 122.46 GB GA USED * 2.40 MB (max) 0.00 MB (current) ********************************************************************************************************************************** RCCSD(T)-F12A RHF-SCF RHF-SCF RHF-SCF -461.43559215 -459.39167943 -459.26701783 -453.50674578 ********************************************************************************************************************************** Variable memory released