memory,200,m nosym angstrom geometry={ 8 title C 1.004757 -.568263 .000000 C .000000 .588691 .000000 O -1.260062 .000729 .000000 H .146956 1.204681 .896529 H .146956 1.204681 -.896529 H 2.019363 -.164100 .000000 H .869340 -1.186832 .888071 H .869340 -1.186832 -.888071 } basis=cc-pVDZ gthresh,energy=1.e-16,coeff=1.e-16,orbital=1.e-16 {rhf wf,charge=0,spin=1} {rccsd,thrvar=1.0d-12,thrden=1.0d-12;nosingle; core,0} {rccsd,thrvar=1.0d-12,thrden=1.0d-12; core,0} {fci,dump='/tmp/ch3ch2o_vdz_r.fcidump'} Variables initialized (889), CPU time= 0.00 sec Commands initialized (702), CPU time= 0.01 sec, 572 directives. Default parameters read. Elapsed time= 0.03 sec Checking input... Passed 1 *** PROGRAM SYSTEM MOLPRO *** Copyright, TTI GmbH Stuttgart, 2015 Version 2015.1 linked Jun 1 2017 10:39:22 ********************************************************************************************************************************** LABEL * 64 bit serial version DATE: 03-Sep-18 TIME: 15:23:42 ********************************************************************************************************************************** SHA1: a1536f9431bfac51f71e856e2455c96114fa09e1 ********************************************************************************************************************************** Variable memory set to 200000000 words, buffer space 230000 words ZSYMEL=NOSYM ZUNIT=ANG Geometry recognized as XYZ SETTING BASIS = CC-PVDZ THRESHOLDS: ZERO = 1.00D-12 ONEINT = 1.00D-12 TWOINT = 1.00D-11 PREFAC = 1.00D-14 LOCALI = 1.00D-09 EORDER = 1.00D-04 ENERGY = 1.00D-16 ETEST = 0.00D+00 EDENS = 0.00D+00 THRDEDEF= 1.00D-06 GRADIENT= 1.00D-02 STEP = 1.00D-03 ORBITAL = 1.00D-16 CIVEC = 1.00D-05 COEFF = 1.00D-16 PRINTCI = 5.00D-02 PUNCHCI = 9.90D+01 OPTGRAD = 3.00D-04 OPTENERG= 1.00D-06 OPTSTEP = 3.00D-04 THRGRAD = 1.00D-10 COMPRESS= 1.00D-11 VARMIN = 1.00D-07 VARMAX = 1.00D-03 THRDOUB = 0.00D+00 THRDIV = 1.00D-05 THRRED = 1.00D-07 THRPSP = 1.00D+00 THRDC = 1.00D-10 THRCS = 1.00D-10 THRNRM = 1.00D-08 THREQ = 0.00D+00 THRDE = 1.00D+00 THRREF = 1.00D-05 SPARFAC = 1.00D+00 THRDLP = 1.00D-07 THRDIA = 1.00D-10 THRDLS = 1.00D-07 THRGPS = 0.00D+00 THRKEX = 0.00D+00 THRDIS = 2.00D-01 THRVAR = 1.00D-10 THRLOC = 1.00D-06 THRGAP = 1.00D-06 THRLOCT = -1.00D+00 THRGAPT = -1.00D+00 THRORB = 1.00D-06 THRMLTP = 0.00D+00 THRCPQCI= 1.00D-10 KEXTA = 0.00D+00 THRCOARS= 0.00D+00 SYMTOL = 1.00D-06 GRADTOL = 1.00D-06 THROVL = 1.00D-08 THRORTH = 1.00D-08 GRID = 1.00D-06 GRIDMAX = 1.00D-03 DTMAX = 0.00D+00 THROCCDE= 1.00D-01 THROCCDE= 1.00D-01 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 O S cc-pVDZ selected for orbital group 2 Library entry O P cc-pVDZ selected for orbital group 2 Library entry O D cc-pVDZ selected for orbital group 2 Library entry H S cc-pVDZ selected for orbital group 3 Library entry H P cc-pVDZ selected for orbital group 3 PROGRAM * 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 1.898715552 -1.073861437 0.000000000 2 C 6.00 0.000000000 1.112464762 0.000000000 3 O 8.00 -2.381172080 0.001377610 0.000000000 4 H 1.00 0.277706592 2.276517157 1.694194273 5 H 1.00 0.277706592 2.276517157 -1.694194273 6 H 1.00 3.816043016 -0.310104057 0.000000000 7 H 1.00 1.642814509 -2.242787436 1.678210969 8 H 1.00 1.642814509 -2.242787436 -1.678210969 Bond lengths in Bohr (Angstrom) 1-2 2.895711138 1-6 2.063848333 1-7 2.061132066 1-8 2.061132066 2-3 2.627640602 ( 1.532344344) ( 1.092141504) ( 1.090704118) ( 1.090704118) ( 1.390487525) 2-4 2.074230740 2-5 2.074230740 ( 1.097635638) ( 1.097635638) Bond angles 1-2-3 105.95829605 1-2-4 109.62901482 1-2-5 109.62901482 2-1-6 109.25308373 2-1-7 110.29083496 2-1-8 110.29083496 3-2-4 111.01583516 3-2-5 111.01583516 4-2-5 109.52788424 6-1-7 108.97862374 6-1-8 108.97862374 7-1-8 109.02023896 NUCLEAR CHARGE: 25 NUMBER OF PRIMITIVE AOS: 116 NUMBER OF SYMMETRY AOS: 113 NUMBER OF CONTRACTIONS: 67 ( 67A ) NUMBER OF CORE ORBITALS: 3 ( 3A ) NUMBER OF VALENCE ORBITALS: 17 ( 17A ) NUCLEAR REPULSION ENERGY 74.47916766 Eigenvalues of metric 1 0.445E-02 0.124E-01 0.190E-01 0.287E-01 0.335E-01 0.365E-01 0.367E-01 0.377E-01 Contracted 2-electron integrals neglected if value below 1.0D-14 AO integral compression algorithm 1 Integral accuracy 1.0D-14 19.923 MB (compressed) written to integral file ( 83.2%) NUMBER OF SORTED TWO-ELECTRON INTEGRALS: 2595781. BUFFER LENGTH: 32768 NUMBER OF SEGMENTS: 1 SEGMENT LENGTH: 2595781 RECORD LENGTH: 524288 Memory used in sort: 3.15 MW SORT1 READ 2997588. AND WROTE 2277605. INTEGRALS IN 7 RECORDS. CPU TIME: 0.03 SEC, REAL TIME: 0.04 SEC SORT2 READ 2277605. AND WROTE 2595781. INTEGRALS IN 76 RECORDS. CPU TIME: 0.04 SEC, REAL TIME: 0.05 SEC FILE SIZES: FILE 1: 39.3 MBYTE, FILE 4: 29.4 MBYTE, TOTAL: 68.7 MBYTE OPERATOR DM FOR CENTER 0 COORDINATES: 0.000000 0.000000 0.000000 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 19 36.72 500 610 700 900 950 970 1000 129 960 1100 VAR BASINP GEOM SYMINP ZMAT AOBASIS BASIS P2S ABASIS S 1400 1410 1200 1210 1080 1600 1650 1300 1700 T V H0 H01 AOSYM SMH MOLCAS ERIS OPER PROGRAMS * TOTAL INT CPU TIMES * 0.54 0.46 REAL TIME * 0.65 SEC DISK USED * 69.08 MB ********************************************************************************************************************************** PROGRAM * RHF-SCF (OPEN SHELL) Authors: W. Meyer, H.-J. Werner NUMBER OF ELECTRONS: 13+ 12- SPACE SYMMETRY=1 SPIN SYMMETRY: Doublet CONVERGENCE THRESHOLDS: 1.00E-12 (Density) 1.00E-17 (Energy) MAX. NUMBER OF ITERATIONS: 60 INTERPOLATION TYPE: DIIS INTERPOLATION STEPS: 2 (START) 1 (STEP) LEVEL SHIFTS: -0.60 (CLOSED) -0.30 (OPEN) Orbital guess generated from atomic densities. Full valence occupancy: 20 Molecular orbital dump at record 2100.2 Initial alpha occupancy: 13 Initial beta occupancy: 12 Wave function symmetry: 1 ITERATION DDIFF GRAD ENERGY 2-EL.EN. DIPOLE MOMENTS DIIS ORB. 1 0.000D+00 0.000D+00 -153.33720978 257.900122 1.62860 0.86209 0.00000 0 start 2 0.000D+00 0.788D-02 -153.41682304 256.035391 0.87864 0.40483 -0.00000 1 diag,B 3 0.139D-01 0.398D-02 -153.43855228 256.330496 0.81093 0.39934 -0.00000 2 diag,B 4 0.451D-02 0.212D-02 -153.45818116 256.325002 0.68304 0.34600 -0.00000 3 diag,B 5 0.429D-02 0.981D-03 -153.46327960 256.286362 0.65093 0.32430 -0.00000 4 diag,B 6 0.226D-02 0.347D-03 -153.46368048 256.248350 0.64787 0.31635 -0.00000 5 diag,B 7 0.956D-03 0.829D-04 -153.46369328 256.255049 0.65027 0.31637 0.00000 6 fixocc 8 0.249D-03 0.301D-04 -153.46369484 256.250171 0.65084 0.31617 0.00000 7 diag,B 9 0.108D-03 0.110D-04 -153.46369505 256.251263 0.65158 0.31652 0.00000 8 diag,B 10 0.297D-04 0.255D-05 -153.46369506 256.251400 0.65179 0.31664 0.00000 9 orth 11 0.981D-05 0.619D-06 -153.46369507 256.251461 0.65184 0.31668 0.00000 9 diag,B 12 0.228D-05 0.201D-06 -153.46369507 256.251467 0.65185 0.31669 0.00000 9 diag,B 13 0.701D-06 0.595D-07 -153.46369507 256.251473 0.65185 0.31669 -0.00000 9 diag,B 14 0.240D-06 0.183D-07 -153.46369507 256.251474 0.65185 0.31669 -0.00000 9 diag,B 15 0.682D-07 0.664D-08 -153.46369507 256.251475 0.65185 0.31669 0.00000 9 diag,B 16 0.280D-07 0.183D-08 -153.46369507 256.251475 0.65185 0.31669 0.00000 9 diag,B 17 0.718D-08 0.515D-09 -153.46369507 256.251475 0.65185 0.31669 0.00000 9 diag,B 18 0.189D-08 0.154D-09 -153.46369507 256.251475 0.65185 0.31669 0.00000 9 diag,B 19 0.562D-09 0.404D-10 -153.46369507 256.251475 0.65185 0.31669 0.00000 9 diag,B 20 0.135D-09 0.159D-10 -153.46369507 256.251475 0.65185 0.31669 -0.00000 9 orth 21 0.647D-10 0.445D-11 -153.46369507 256.251475 0.65185 0.31669 -0.00000 9 diag,B 22 0.153D-10 0.146D-11 -153.46369507 256.251475 0.65185 0.31669 -0.00000 9 diag,B 23 0.530D-11 0.432D-12 -153.46369507 256.251475 0.65185 0.31669 -0.00000 9 diag,B 24 0.146D-11 0.164D-12 -153.46369507 256.251475 0.65185 0.31669 -0.00000 9 diag,B 25 0.608D-12 0.599D-13 -153.46369507 256.251475 0.65185 0.31669 -0.00000 9 diag,B 26 0.192D-12 0.311D-13 -153.46369507 256.251475 0.65185 0.31669 0.00000 0 orth Final alpha occupancy: 13 Final beta occupancy: 12 !RHF STATE 1.1 Energy -153.463695065738 Nuclear energy 74.47916766 One-electron energy -356.06860002 Two-electron energy 128.12573729 Virial quotient -1.00038421 !RHF STATE 1.1 Dipole moment 0.65184581 0.31669103 0.00000000 Dipole moment /Debye 1.65671829 0.80489558 0.00000000 Orbital energies: 1.1 2.1 3.1 4.1 5.1 6.1 7.1 8.1 9.1 10.1 -20.592299 -11.288007 -11.223360 -1.327893 -1.001263 -0.835193 -0.639203 -0.633793 -0.581014 -0.531574 11.1 12.1 13.1 14.1 15.1 -0.516705 -0.441334 -0.593849 0.184920 0.229281 HOMO 13.1 -0.593849 = -16.1595eV LUMO 14.1 0.184920 = 5.0319eV LUMO-HOMO 0.778769 = 21.1914eV ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 19 36.72 500 610 700 900 950 970 1000 129 960 1100 VAR BASINP GEOM SYMINP ZMAT AOBASIS BASIS P2S ABASIS S 1400 1410 1200 1210 1080 1600 1650 1300 1700 T V H0 H01 AOSYM SMH MOLCAS ERIS OPER 2 4 3.00 700 1000 520 2100 GEOM BASIS MCVARS RHF PROGRAMS * TOTAL RHF INT CPU TIMES * 1.11 0.57 0.46 REAL TIME * 1.32 SEC DISK USED * 69.08 MB ********************************************************************************************************************************** PROGRAM * CCSD (Restricted open-shell coupled cluster) Authors: C. Hampel, H.-J. Werner, 1991, M. Deegan, P.J. Knowles, 1992 Convergence thresholds: THRVAR = 1.00D-12 THRDEN = 1.00D-12 Number of closed-shell orbitals: 12 ( 12 ) Number of active orbitals: 1 ( 1 ) Number of external orbitals: 54 ( 54 ) Number of N-1 electron functions: 0 Number of N-2 electron functions: 300 Number of singly external CSFs: 0 Number of doubly external CSFs: 685740 Total number of CSFs: 685740 Molecular orbitals read from record 2100.2 Type=RHF/CANONICAL (state 1.1) Integral transformation finished. Total CPU: 0.13 sec, npass= 1 Memory used: 2.95 MW Starting RMP2 calculation Wavefunction is spin-projected ITER. SQ.NORM CORR.ENERGY TOTAL ENERGY ENERGY CHANGE DEN1 VAR(S) VAR(P) DIIS TIME 1 1.12956797 -0.43541285 -153.89910792 -0.43541285 -0.00155790 0.00D+00 0.54D-03 1 1 0.18 2 1.13085111 -0.43709042 -153.90078549 -0.00167757 -0.00000186 0.00D+00 0.77D-06 2 2 0.21 3 1.13087531 -0.43710723 -153.90080230 -0.00001681 -0.00000001 0.00D+00 0.28D-08 3 3 0.25 4 1.13087531 -0.43710710 -153.90080217 0.00000013 -0.00000000 0.00D+00 0.16D-10 4 4 0.30 5 1.13087531 -0.43710710 -153.90080217 0.00000000 -0.00000000 0.00D+00 0.13D-12 5 5 0.35 6 1.13087531 -0.43710710 -153.90080217 -0.00000000 -0.00000000 0.00D+00 0.69D-15 6 6 0.40 7 1.13087531 -0.43710710 -153.90080217 -0.00000000 -0.00000000 0.00D+00 0.51D-17 6 1 0.45 8 1.13087531 -0.43710710 -153.90080217 0.00000000 -0.00000000 0.00D+00 0.19D-19 6 2 0.50 Norm of t2 vector: 0.36176692 P-energy: -0.43710710 Alpha-Beta: -0.33530257 Alpha-Alpha: -0.05702333 Beta-Beta: -0.04478121 Spin contamination 0.00000000 Reference energy -153.463695065738 RHF-RMP2 correlation energy -0.437107102966 !RHF-RMP2 energy -153.900802168704 (NB above energy spin projected) Starting RCCD calculation ITER. SQ.NORM CORR.ENERGY TOTAL ENERGY ENERGY CHANGE DEN1 VAR(S) VAR(P) DIIS TIME 1 1.14712303 -0.46210297 -153.92579804 -0.46210297 -0.01158995 0.00D+00 0.35D-02 1 1 1.76 2 1.15942327 -0.47578928 -153.93948434 -0.01368631 -0.00041093 0.00D+00 0.14D-03 2 2 3.03 3 1.16176595 -0.47730224 -153.94099731 -0.00151296 -0.00002562 0.00D+00 0.98D-05 3 3 4.30 4 1.16222782 -0.47751498 -153.94121005 -0.00021274 -0.00000305 0.00D+00 0.13D-05 4 4 5.56 5 1.16230635 -0.47753368 -153.94122874 -0.00001869 -0.00000056 0.00D+00 0.25D-06 5 5 6.85 6 1.16232410 -0.47753410 -153.94122917 -0.00000043 -0.00000008 0.00D+00 0.35D-07 6 6 8.13 7 1.16232918 -0.47753565 -153.94123072 -0.00000155 -0.00000001 0.00D+00 0.45D-08 6 1 9.45 8 1.16233082 -0.47753655 -153.94123162 -0.00000090 -0.00000000 0.00D+00 0.64D-09 6 2 10.72 9 1.16233144 -0.47753689 -153.94123196 -0.00000034 -0.00000000 0.00D+00 0.11D-09 6 3 11.98 10 1.16233153 -0.47753684 -153.94123191 0.00000005 -0.00000000 0.00D+00 0.21D-10 6 4 13.26 11 1.16233130 -0.47753670 -153.94123176 0.00000014 -0.00000000 0.00D+00 0.31D-11 6 6 14.51 12 1.16233124 -0.47753665 -153.94123171 0.00000005 -0.00000000 0.00D+00 0.39D-12 6 5 15.85 13 1.16233123 -0.47753664 -153.94123171 0.00000000 -0.00000000 0.00D+00 0.86D-13 6 1 17.12 14 1.16233124 -0.47753665 -153.94123172 -0.00000001 -0.00000000 0.00D+00 0.13D-13 6 2 18.45 15 1.16233125 -0.47753665 -153.94123172 -0.00000000 -0.00000000 0.00D+00 0.23D-14 6 3 19.74 16 1.16233125 -0.47753665 -153.94123172 -0.00000000 -0.00000000 0.00D+00 0.49D-15 6 4 21.01 17 1.16233124 -0.47753665 -153.94123172 0.00000000 -0.00000000 0.00D+00 0.11D-15 6 6 22.29 18 1.16233124 -0.47753665 -153.94123172 0.00000000 -0.00000000 0.00D+00 0.19D-16 6 5 23.62 19 1.16233124 -0.47753665 -153.94123172 0.00000000 -0.00000000 0.00D+00 0.30D-17 6 2 24.94 20 1.16233124 -0.47753665 -153.94123172 -0.00000000 -0.00000000 0.00D+00 0.19D-18 6 1 26.26 21 1.16233124 -0.47753665 -153.94123172 -0.00000000 -0.00000000 0.00D+00 0.35D-19 6 3 27.53 22 1.16233124 -0.47753665 -153.94123172 -0.00000000 -0.00000000 0.00D+00 0.36D-20 6 4 28.83 23 1.16233124 -0.47753665 -153.94123172 0.00000000 -0.00000000 0.00D+00 0.70D-21 6 6 30.12 Norm of t2 vector: 0.40290352 P-energy: -0.47753665 Alpha-Beta: -0.38220009 Alpha-Alpha: -0.05336131 Beta-Beta: -0.04197525 Spin contamination 0.00000000 Correlated core orbitals: 1.1 2.1 3.1 Orbital energies: -20.6090 -11.2881 -11.2234 RCCD core-core energy -0.001788702492 RCCD core-valence energy -0.005504784313 RCCD valence correlation energy -0.470243165712 RESULTS ======= Reference energy -153.463695065738 RCCD singles energy -0.000000000000 RCCD pair energy -0.477536652518 RCCD correlation energy -0.477536652518 !RHF-RCCD energy -153.941231718256 Program statistics: Available memory in ccsd: 199998418 Min. memory needed in ccsd: 2049167 Max. memory used in ccsd: 2899740 Max. memory used in cckext: 2956412 (23 integral passes) Max. memory used in cckint: 2951092 ( 1 integral passes) ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 19 36.72 500 610 700 900 950 970 1000 129 960 1100 VAR BASINP GEOM SYMINP ZMAT AOBASIS BASIS P2S ABASIS S 1400 1410 1200 1210 1080 1600 1650 1300 1700 T V H0 H01 AOSYM SMH MOLCAS ERIS OPER 2 4 3.00 700 1000 520 2100 GEOM BASIS MCVARS RHF PROGRAMS * TOTAL RCCSD RHF INT CPU TIMES * 31.26 30.14 0.57 0.46 REAL TIME * 32.56 SEC DISK USED * 199.79 MB ********************************************************************************************************************************** PROGRAM * CCSD (Restricted open-shell coupled cluster) Authors: C. Hampel, H.-J. Werner, 1991, M. Deegan, P.J. Knowles, 1992 Convergence thresholds: THRVAR = 1.00D-12 THRDEN = 1.00D-12 Number of closed-shell orbitals: 12 ( 12 ) Number of active orbitals: 1 ( 1 ) Number of external orbitals: 54 ( 54 ) Number of N-1 electron functions: 25 Number of N-2 electron functions: 300 Number of singly external CSFs: 1375 Number of doubly external CSFs: 685740 Total number of CSFs: 687115 Molecular orbitals read from record 2100.2 Type=RHF/CANONICAL (state 1.1) Integral transformation finished. Total CPU: 0.14 sec, npass= 1 Memory used: 2.95 MW Starting RMP2 calculation Wavefunction is spin-projected ITER. SQ.NORM CORR.ENERGY TOTAL ENERGY ENERGY CHANGE DEN1 VAR(S) VAR(P) DIIS TIME 1 1.13056541 -0.43836503 -153.90206010 -0.43836503 -0.00156156 0.49D-05 0.54D-03 1 1 0.18 2 1.13185521 -0.44004599 -153.90374105 -0.00168096 -0.00000192 0.12D-06 0.73D-06 2 2 0.22 3 1.13188004 -0.44006297 -153.90375803 -0.00001698 -0.00000001 0.47D-08 0.25D-08 3 3 0.27 4 1.13188027 -0.44006297 -153.90375804 -0.00000001 -0.00000000 0.97D-10 0.21D-10 4 4 0.32 5 1.13188027 -0.44006296 -153.90375803 0.00000001 -0.00000000 0.23D-11 0.26D-12 5 5 0.37 6 1.13188027 -0.44006297 -153.90375803 -0.00000000 -0.00000000 0.73D-14 0.38D-14 6 6 0.42 7 1.13188027 -0.44006297 -153.90375803 0.00000000 -0.00000000 0.13D-15 0.37D-16 6 1 0.47 8 1.13188027 -0.44006297 -153.90375803 0.00000000 -0.00000000 0.92D-18 0.18D-18 6 2 0.52 9 1.13188027 -0.44006297 -153.90375803 -0.00000000 -0.00000000 0.78D-20 0.25D-20 6 3 0.57 10 1.13188027 -0.44006297 -153.90375803 -0.00000000 -0.00000000 0.44D-22 0.39D-22 6 4 0.62 Norm of t1 vector: 0.02792599 S-energy: -0.00262336 T1 diagnostic: 0.00032952 Norm of t2 vector: 0.36207791 P-energy: -0.43743961 Alpha-Beta: -0.33562840 Alpha-Alpha: -0.05702877 Beta-Beta: -0.04478243 Spin contamination 0.00000000 Reference energy -153.463695065738 RHF-RMP2 correlation energy -0.440062968348 !RHF-RMP2 energy -153.903758034087 (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 1.14986743 -0.46485523 -153.92855030 -0.46485523 -0.01395561 0.18D-02 0.34D-02 1 1 1.97 2 1.16582724 -0.48064428 -153.94433935 -0.01578905 -0.00087320 0.96D-04 0.26D-03 2 2 3.31 3 1.17081235 -0.48293375 -153.94662882 -0.00228947 -0.00016425 0.12D-03 0.18D-04 3 3 4.65 4 1.17299076 -0.48361060 -153.94730566 -0.00067685 -0.00003981 0.26D-04 0.60D-05 4 4 6.00 5 1.17484012 -0.48392073 -153.94761579 -0.00031013 -0.00000800 0.63D-05 0.93D-06 5 5 7.34 6 1.17561238 -0.48399827 -153.94769333 -0.00007754 -0.00000113 0.43D-06 0.27D-06 6 6 8.68 7 1.17584688 -0.48402676 -153.94772183 -0.00002849 -0.00000019 0.12D-06 0.33D-07 6 1 10.06 8 1.17588848 -0.48402862 -153.94772368 -0.00000186 -0.00000003 0.12D-07 0.71D-08 6 2 11.41 9 1.17590673 -0.48402793 -153.94772299 0.00000069 -0.00000000 0.32D-08 0.70D-09 6 4 12.79 10 1.17590257 -0.48402735 -153.94772241 0.00000058 -0.00000000 0.40D-09 0.16D-09 6 3 14.16 11 1.17590587 -0.48402783 -153.94772289 -0.00000048 -0.00000000 0.82D-10 0.22D-10 6 5 15.49 12 1.17590417 -0.48402764 -153.94772270 0.00000019 -0.00000000 0.81D-11 0.38D-11 6 1 16.82 13 1.17590400 -0.48402750 -153.94772257 0.00000014 -0.00000000 0.41D-12 0.43D-12 6 6 18.16 14 1.17590384 -0.48402744 -153.94772251 0.00000006 -0.00000000 0.79D-13 0.55D-13 6 4 19.60 15 1.17590388 -0.48402744 -153.94772251 -0.00000000 -0.00000000 0.63D-14 0.71D-14 6 2 20.95 16 1.17590391 -0.48402745 -153.94772252 -0.00000001 -0.00000000 0.66D-15 0.10D-14 6 5 22.30 17 1.17590391 -0.48402745 -153.94772252 -0.00000000 -0.00000000 0.79D-16 0.13D-15 6 3 23.64 18 1.17590392 -0.48402745 -153.94772252 -0.00000000 -0.00000000 0.18D-16 0.28D-16 6 1 25.01 19 1.17590392 -0.48402745 -153.94772252 0.00000000 -0.00000000 0.32D-17 0.46D-17 6 6 26.37 20 1.17590392 -0.48402745 -153.94772252 0.00000000 -0.00000000 0.13D-17 0.61D-18 6 4 27.72 21 1.17590392 -0.48402745 -153.94772252 0.00000000 -0.00000000 0.19D-18 0.13D-18 6 5 29.06 22 1.17590392 -0.48402745 -153.94772252 -0.00000000 -0.00000000 0.61D-19 0.13D-19 6 2 30.41 23 1.17590392 -0.48402745 -153.94772252 -0.00000000 -0.00000000 0.92D-20 0.53D-20 6 1 31.76 24 1.17590392 -0.48402745 -153.94772252 -0.00000000 -0.00000000 0.16D-20 0.56D-21 6 3 33.11 25 1.17590392 -0.48402745 -153.94772252 -0.00000000 -0.00000000 0.11D-21 0.14D-21 6 6 34.45 26 1.17590392 -0.48402745 -153.94772252 -0.00000000 -0.00000000 0.18D-22 0.21D-22 6 4 35.82 Norm of t1 vector: 0.09773238 S-energy: -0.00334514 T1 diagnostic: 0.01254740 D1 diagnostic: 0.04995504 Norm of t2 vector: 0.40786309 P-energy: -0.48068231 Alpha-Beta: -0.38410048 Alpha-Alpha: -0.05367522 Beta-Beta: -0.04290661 Singles amplitudes (print threshold = 0.500E-01): I SYM. A A T(IA) [Beta-Beta] 7 1 1 0.05237784 Spin contamination 0.00000000 Correlated core orbitals: 1.1 2.1 3.1 Orbital energies: -20.6090 -11.2881 -11.2234 RCCSD core-core energy -0.001813044342 RCCSD core-valence energy -0.005526564155 RCCSD valence correlation energy -0.476687844498 RESULTS ======= Reference energy -153.463695065738 RCCSD singles energy -0.003345141090 RCCSD pair energy -0.480682311904 RCCSD correlation energy -0.484027452995 !RHF-RCCSD energy -153.947722518733 Program statistics: Available memory in ccsd: 199998418 Min. memory needed in ccsd: 2049167 Max. memory used in ccsd: 2899740 Max. memory used in cckext: 2958154 (26 integral passes) Max. memory used in cckint: 2951092 ( 1 integral passes) ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 19 36.72 500 610 700 900 950 970 1000 129 960 1100 VAR BASINP GEOM SYMINP ZMAT AOBASIS BASIS P2S ABASIS S 1400 1410 1200 1210 1080 1600 1650 1300 1700 T V H0 H01 AOSYM SMH MOLCAS ERIS OPER 2 4 3.00 700 1000 520 2100 GEOM BASIS MCVARS RHF PROGRAMS * TOTAL RCCSD RCCSD RHF INT CPU TIMES * 67.10 35.83 30.14 0.57 0.46 REAL TIME * 69.77 SEC DISK USED * 212.27 MB ********************************************************************************************************************************** PROGRAM * FCI (Full CI) Author: P.J. Knowles, 1984 *** Initialisation *** Molecular orbitals read from record 2100.2 Type=RHF/CANONICAL (state 1.1) Frozen orbitals: 0 ( 0 0 0 0 0 0 0 0) Active orbitals: 67 ( 67 0 0 0 0 0 0 0) Active electrons: 25 Spin quantum number: 0.5 Transformed integrals will be written to file /tmp/ch3ch2o_vdz_r.fcidump (relative to TMPDIR) File format: FCIDUMP. Load integrals 67.1 sec Transform integrals 67.2 sec Storage for integrals: 5198329 Remaining memory: 194788104 Core energy: 74.47916766 Run Hamiltonian processor DUMP Symmetry: 1 Trial vector: 0.00 Result vector: 0.00 Maximum iterations: 90 Convergence threshold: 0.0000100 RHS vector: 0.00 Hamiltonian shift: 0.0000000 Output threshold: 0.0500000 Options: 0 Number of roots: 1 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 19 36.72 500 610 700 900 950 970 1000 129 960 1100 VAR BASINP GEOM SYMINP ZMAT AOBASIS BASIS P2S ABASIS S 1400 1410 1200 1210 1080 1600 1650 1300 1700 T V H0 H01 AOSYM SMH MOLCAS ERIS OPER 2 4 3.00 700 1000 520 2100 GEOM BASIS MCVARS RHF PROGRAMS * TOTAL FCI RCCSD RCCSD RHF INT CPU TIMES * 69.24 2.14 35.83 30.14 0.57 0.46 REAL TIME * 72.59 SEC DISK USED * 212.27 MB ********************************************************************************************************************************** FCI/cc-pVDZ energy= 0.000000000000 RCCSD RCCSD RHF-SCF -153.94772252 -153.94123172 -153.46369507 ********************************************************************************************************************************** Molpro calculation terminated Variable memory released