************************************************************************* AAAAA CCCCCC EEEEEEEE SSSSSS 2222222222 AAA AAA CCC EEE SSS SSS 222 222 AAA AAA CCC EEE SSS 222 222 AAAAAAAAA CCC EEEEEE SSSS 222 222 AAA AAA CCC EEE SSS 222 222 AAA AAA CCC EEE SSS SSS 222 222 AAA AAA CCCCCC EEEEEEEE SSSSSS 2222222222 ************************************************************************* ******************************************************* * ACES2: Advanced Concepts in Electronic Structure II * ******************************************************* Department of Chemistry and Biochemistry Institut für Physikalische Chemie University of Texas at Austin Universität Mainz Austin, TX 48792, USA D-55099 Mainz, Germany Mainz-Austin-Budapest-Version 2005 ------------------------------------------------------------------- ACES2 Control Parameters ------------------------------------------------------------------- External Internal Value Units Name Name ------------------------------------------------------------------- PRINT IPRNT 0 *** CALCLEVEL ICLLVL CCSD [ 10] *** DERIV_LEV IDRLVL ZERO [ 0] *** CC_CONV ICCCNV 10D- 12 *** SCF_CONV ISCFCV 10D- 12 *** XFORM_TOL IXFTOL 10D- 11 *** CC_MAXCYC ICCCYC 50 cycles LINDEP_TOL ILINDP 8 *** RDO IRDOFM OFF [ 0] *** SCF_EXTRAPO IRPP ON [ 1] *** REFERENCE IREFNC RHF [ 0] *** CC_EXPORDER ICCEOR 5 *** TAMP_SUM IEVERY 5 *** NTOP_TAMP ITOPT2 15 *** CCORBOPT ICCORB OFF [ 0] x 0.01 SCF_MAXCYC ISCFCY 150 cycles OCCUPATION IOCCU ESTIMATED BY SCF PROPS IPROPS OFF [ 0] *** RELAX_DENS IRDENS OFF [ 0] *** SCF_EXPORDE IRPPOR 6 *** CC_EXTRAPOL ICCEXT DIIS [ 1] *** BRUECKNER IBRKNR OFF [ 0] *** XFIELD IXEFLD 0 x 10-6 YFIELD IYEFLD 0 x 10-6 ZFIELD IZEFLD 0 x 10-6 SAVE_INTS ISVINT OFF [ 0] *** DROPMO IDRPMO NONE CHARGE ICHRGE 0 *** MULTIPLICTY IMULTP 1 *** CPHF_CONVER ICPHFT 10D- 12 *** CPHF_MAXCYC ICPHFC 64 cycles INCORE INCORE OFF [ 0] *** MEMORY_SIZE IMEMSZ 6500000 words FILE_RECSIZ IFLREC 4096 words NON-HF INONHF OFF [ 0] *** ORBITALS IORBTP STANDARD [ 0] *** SCF_EXPSTAR IRPPLS 8 *** LOCK_ORBOCC ILOCOC OFF [ 0] *** HBAR IHBAR OFF [ 0] *** CACHE_RECS ICHREC 10 *** GUESS IGUESS MOREAD [ 0] *** JODA_PRINT IJPRNT 0 *** GEO_METHOD INR ENERONLY [ 6] *** GEO_CONV ICONTL 10 H/bohr EIGENVECTOR IVEC 1 *** NEGEVAL IDIE ABORT [ 0] *** CURVILINEAR ICURVY OFF [ 0] *** SCALE_ON ISTCRT 0 *** GEO_MAXSTEP IMXSTP 300 millibohr VIBRATION IVIB NO [ 0] *** EVAL_HESS IRECAL 0 # of cyc. INTEGRALS INTTYP VMOL [ 1] *** FD_STEPSIZE IDISFD 25 10-4 bohr POINTS IGRDFD 0 *** CONTRACTION ICNTYP GENERAL [ 1] *** SYMMETRY ISYM ON [ 0] *** BASIS IBASIS dzp [ 29] *** SPHERICAL IDFGHI ON [ 1] *** RESET_FLAGS IRESET OFF [ 0] *** PERT_ORB IPTORB STANDARD [ 0] *** GENBAS_1 IGNBS1 0 *** GENBAS_2 IGNBS2 0 *** GENBAS_3 IGNBS3 0 *** COORDINATES ICOORD INTERNAL [ 0] *** SYM_CHECK ISYMCK OVERRIDE [ 1] *** SCF_PRINT ISCFPR 0 *** ECP IECP OFF [ 0] *** RESTART_CC ICCRES OFF [ 0] *** TRANS_INV ITRAIN USE [ 0] *** HFSTABILITY ISTABL OFF [ 0] *** ROT_EVEC ROTVEC 0 *** BRUCK_CONV IBRTOL 10D- 4 *** UNITS IUNITS ANGSTROM [ 0] *** FD_USEGROUP IFDGRP FULL [ 0] *** FD_PROJECT IFDPRJ ON [ 0] *** FD_CALTYPE IFDCAL ENERONLY [ 1] *** VTRAN IVTRAN FULL/PARTIAL [ 0] *** HF2_FILE IHF2Fl USE [ 1] *** SUBGROUP ISUBGP DEFAULT [ 0] *** SUBGRPAXIS ISBXYZ X [ 0] *** EXCITE IEXCIT NONE [ 0] *** LINEQ_CONV IZTACN 10D- 12 cycles TREAT_PERT ITREAT SIMULTANEOUS [ 0] *** ESTATE_PROP IEXPRP OFF [ 0] *** GEO_MAXCYC IOPTCY 50 *** ABCDTYPE IABCDT STANDARD [ 0] *** AO_LADDERS IAOLAD SINGLEPASS [ 1] *** FOCK IFOCK AO [ 1] *** ESTATE_MAXC IEXMXC 20 *** ESTATE_CONV IEXTOL 10D- 5 *** DIRECT IDIRCT OFF [ 0] *** GAMMA_ABCD IGABCD STORE [ 0] *** LINEQ_TYPE ILTYPE DIIS [ 1] *** LINEQ_MAXCY ILMAXC 50 *** RESRAMAN IRESRM OFF [ 0] *** PSI IPSI OFF [ 0] *** GAMMA_ABCI IGABCI STORE [ 0] *** ESTATE_DIAG IEXDIG ITERATIVE [ 0] *** FC_FIELD IFINFC 0 x 10-6 SD_FIELD IFINSD 0 x 10-6 DIFF_TYPE IDIFTY RELAXED [ 0] *** LINEQ_EXPOR ILMAXD 5 *** FINITE_PERT IFIPER 0 x 10-6 ANHARMONIC IANHAR OFF [ 0] *** CC_PROGRAM ICCPRO VCC [ 0] *** OPEN-SHELL IOPEN SPIN-ORBITAL [ 0] *** UIJ_THRESHO IUIJTH 25 *** SCF_DAMPING IDAMP 0 x 10-3 PROP_INTEGR IINTYP INTERNAL [ 0] *** ANH_SYMMETR IANHSM NONABELIAN [ 0] *** ANH_ALGORIT IANALG STANDARD [ 0] *** EOM_NONIT EOMNON OFF [ 0] *** GEO_ALGORIT IGEALG STANDARD [ 0] *** ANH_DERIVAT IANDER SECOND [ 1] *** SPINROTATIO ISRCON OFF [ 0] *** CIS_CONV ICISTL 5 *** ANH_STEPSIZ ICUBST 50000 x 10-6 SPIN_FLIP ISPFLP OFF [ 0] *** GRID IGRID OFF [ 0] *** DBOC IDBOC OFF [ 0] *** EOMFOLLOW IEOMSR ENERGY [ 0] *** T3_EXTRAPOL IT3EXT OFF [ 0] *** ESTATE_LOCK IESLOC OFF [ 0] *** UNOS IUNOS OFF [ 0] *** FREQ_ALGORI IVIALG STANDARD [ 0] *** RELATIVIST IRELAT OFF [ 0] *** FROZEN_CORE IFROCO OFF [ 0] *** EXCITATION IEXCIT 0 *** MRCC_INPUT IMRCC ON [ 1] *** ------------------------------------------------------------------- 3 entries found in Z-matrix Job Title : Geometry optimization of H2O at CCSD level using only single-point energies There are 2 unique internal coordinates. Of these, 2 will be optimized. User supplied Z-matrix: -------------------------------------------------------------------------------- SYMBOL BOND LENGTH ANGLE ANGLE DIHED ANGLE TO (ANGST) WRT (DEG) WRT (DEG) -------------------------------------------------------------------------------- O H 1 R H 1 R 2 A *Initial values for internal coordinates* Name Value R 0.958000 A 104.500000 -------------------------------------------------------------------------------- 1 O 8 15.99491 2 H 1 1.00783 3 H 1 1.00783 Rotational constants (in cm-1): 9.5117577156 14.5760005103 27.3769230540 Rotational constants (in MHz): 285155.3624957671 436977.5632982104 820739.6204653939 ******************************************************************************** The full molecular point group is C2v . The largest Abelian subgroup of the full molecular point group is C2v . The computational point group is C2v . ******************************************************************************** -------------------------------------------------------------------------------- Analysis of internal coordinates specified by Z-matrix -------------------------------------------------------------------------------- *The nuclear repulsion energy is 9.18733 a.u. *There are 2 degrees of freedom within the tot. symm. molecular subspace. *Z-matrix requests optimization of 2 coordinates. *The optimization is unconstrained and your Z-matrix is great. -------------------------------------------------------------------------------- ---------------------------------------------------------------- Z-matrix Atomic Coordinates (in bohr) Symbol Number X Y Z ---------------------------------------------------------------- O 8 0.00000000 0.00000000 0.12403889 H 1 0.00000000 -1.43143120 -0.98429357 H 1 0.00000000 1.43143120 -0.98429357 ---------------------------------------------------------------- Interatomic distance matrix (Angstroms) O H H [ 1] [ 2] [ 3] O [ 1] 0.00000 H [ 2] 0.95800 0.00000 H [ 3] 0.95800 1.51496 0.00000 Rotational constants (in cm-1): 9.5117577156 27.3769230540 14.5760005103 Rotational constants (in MHz): 285155.3624957671 820739.6204653941 436977.5632982104 There are 25 basis functions. in runit xjoda 0 GETMEM: Allocated 24 MB of memory in. @CHRTABLE-I, There are 4 unique irreducible representations. @CHRTABLE-I, There are 4 unique irreducible representations. @VIBINF-I, Symmetries species for nuclear motions: Irrep Label Total Vibrations Translations Rotations 1 A1 3.00 2.00 1.00 0.00 2 A2 1.00 0.00 0.00 1.00 3 B1 2.00 0.00 1.00 1.00 4 B2 3.00 1.00 1.00 1.00 @SETPTS-I, FCM evaluation limited to the following symmetries : 1 Total number of calculations required : 4 Number of single-point energy calculations : 4 Number of energy gradient calculations : 0 there are 1 more gradients @CHECKOUT-I, Total execution time : 0.0100 seconds. in runit xsymcor 0 JODA beginning optimization cycle # 1. 1 O 8 15.99491 2 H 1 1.00783 3 H 1 1.00783 Rotational constants (in cm-1): 9.5006183863 14.5760005103 27.2848457644 Rotational constants (in MHz): 284821.4137587796 436977.5632982104 817979.2123827979 ******************************************************************************** The full molecular point group is C2v . The largest Abelian subgroup of the full molecular point group is C2v . The computational point group is C2v . ******************************************************************************** There are 25 basis functions. in runit xjoda 0 One- and two-electron integrals over symmetry-adapted AOs are calculated. Spherical harmonics are used. Integrals less than 0.10E-13 are neglected. Basis function not normalized: Center (as ordered in MOL file): 1 Angular Momentum type : s Offset within angular momentum : 1 : 1.2653122098 Basis function not normalized: Center (as ordered in MOL file): 1 Angular Momentum type : p Offset within angular momentum : 1 : 1.4399227038 Basis function not normalized: Center (as ordered in MOL file): 2 Angular Momentum type : s Offset within angular momentum : 1 : 1.7013118403 Nuclear repulsion energy : 9.1817475177 a.u. required memory for a1 array 4002504 words required memory for a2 array 2008856 words GETMEM: Allocated 30 MB of memory in. @MOLECU-I, One electron integrals required 0.02000 seconds. @TWOEL-I, 3047 integrals of symmetry type I I I I @TWOEL-I, 5200 integrals of symmetry type I J I J @TWOEL-I, 3309 integrals of symmetry type I I J J @TWOEL-I, 1891 integrals of symmetry type I J K L @TWOEL-I, Total number of 2-e integrals 13447. @MOLECU-I, Two electron integrals required 0.19000 seconds. @CHECKOUT-I, Total execution time : 0.2200 seconds. in runit xvmol 0 GETMEM: Allocated 24 MB of memory in. @CHECKOUT-I, Total execution time : 0.0000 seconds. in runit xvmol2ja 0 There are 25 functions in the AO basis. There are 4 irreducible representations. Irrep # of functions 1 12 2 4 3 7 4 2 Parameters for SCF calculation: SCF reference function: RHF Maximum number of iterations: 150 Full symmetry point group: C2v Computational point group: C2v Initial density matrix: MOREAD SCF convergence tolerance: 10**(-12) DIIS convergence acceleration: ON Latest start for DIIS: 8 DIIS order: 6 Memory information: 73338 words required. Fock matrices are constructed from AO integral file. GETMEM: Allocated 0 MB of memory in. Initialization and symmetry analysis required 0.000 seconds. @INITGES-I, Occupancies from core Hamiltonian: Alpha population by irrep: 3 1 1 0 Beta population by irrep: 3 1 1 0 -------------------------------------------------------------------- Iteration Total Energy Largest Density Difference -------------------------------------------------------------------- processed 3047 ao basis integrals from 6 buffers. processed 3309 ao basis integrals from 6 buffers. processed 5200 ao basis integrals from 9 buffers. 0 9.1817475177 0.0000000000D+00 current occupation vector 3 1 1 0 3 1 1 0 processed 3047 ao basis integrals from 6 buffers. processed 3309 ao basis integrals from 6 buffers. processed 5200 ao basis integrals from 9 buffers. 1 -67.9417672037 0.2682158903D+01 largest error matrix element: -0.3962081908D+01 norm of error vector: 0.1042785807D+02 current occupation vector 3 1 1 0 3 1 1 0 processed 3047 ao basis integrals from 6 buffers. processed 3309 ao basis integrals from 6 buffers. processed 5200 ao basis integrals from 9 buffers. 2 -69.7612456083 0.5465906666D+01 largest error matrix element: -0.1518859650D+01 norm of error vector: 0.5247075803D+01 current occupation vector 3 0 2 0 3 0 2 0 processed 3047 ao basis integrals from 6 buffers. processed 3309 ao basis integrals from 6 buffers. processed 5200 ao basis integrals from 9 buffers. 3 -73.1817053770 0.5461071412D+01 largest error matrix element: -0.1415985641D+01 norm of error vector: 0.5228688947D+01 current occupation vector 3 1 1 0 3 1 1 0 processed 3047 ao basis integrals from 6 buffers. processed 3309 ao basis integrals from 6 buffers. processed 5200 ao basis integrals from 9 buffers. 4 -73.3919796214 0.3035244198D+01 largest error matrix element: 0.1141100177D+01 norm of error vector: 0.3944413763D+01 current occupation vector 4 0 1 0 4 0 1 0 processed 3047 ao basis integrals from 6 buffers. processed 3309 ao basis integrals from 6 buffers. processed 5200 ao basis integrals from 9 buffers. 5 -74.6503821885 0.2922753927D+01 largest error matrix element: -0.1141414461D+01 norm of error vector: 0.3879615673D+01 current occupation vector 3 1 1 0 3 1 1 0 processed 3047 ao basis integrals from 6 buffers. processed 3309 ao basis integrals from 6 buffers. processed 5200 ao basis integrals from 9 buffers. 6 -75.5011357081 0.1086086167D+01 largest error matrix element: -0.7790457120D+00 norm of error vector: 0.2382677035D+01 current occupation vector 3 1 1 0 3 1 1 0 processed 3047 ao basis integrals from 6 buffers. processed 3309 ao basis integrals from 6 buffers. processed 5200 ao basis integrals from 9 buffers. 7 -75.8333176286 0.5892121744D+00 largest error matrix element: -0.4536925750D+00 norm of error vector: 0.1517055703D+01 current occupation vector 3 1 1 0 3 1 1 0 processed 3047 ao basis integrals from 6 buffers. processed 3309 ao basis integrals from 6 buffers. processed 5200 ao basis integrals from 9 buffers. 8 -75.9518108159 0.3713215648D+00 largest error matrix element: 0.2823865601D+00 norm of error vector: 0.8663747935D+00 current occupation vector 3 1 1 0 3 1 1 0 processed 3047 ao basis integrals from 6 buffers. processed 3309 ao basis integrals from 6 buffers. processed 5200 ao basis integrals from 9 buffers. 9 -76.0143227677 0.1357428929D+00 largest error matrix element: 0.2109906889D-02 norm of error vector: 0.6367803858D-02 current occupation vector 3 1 1 0 3 1 1 0 processed 3047 ao basis integrals from 6 buffers. processed 3309 ao basis integrals from 6 buffers. processed 5200 ao basis integrals from 9 buffers. 10 -76.0143323047 0.2082080677D-02 largest error matrix element: 0.1114339692D-02 norm of error vector: 0.2707524683D-02 current occupation vector 3 1 1 0 3 1 1 0 processed 3047 ao basis integrals from 6 buffers. processed 3309 ao basis integrals from 6 buffers. processed 5200 ao basis integrals from 9 buffers. 11 -76.0143335871 0.8717038228D-03 largest error matrix element: -0.1116662979D-03 norm of error vector: 0.3032289780D-03 current occupation vector 3 1 1 0 3 1 1 0 processed 3047 ao basis integrals from 6 buffers. processed 3309 ao basis integrals from 6 buffers. processed 5200 ao basis integrals from 9 buffers. 12 -76.0143336154 0.1328055192D-03 largest error matrix element: -0.1629898028D-04 norm of error vector: 0.3960219950D-04 current occupation vector 3 1 1 0 3 1 1 0 processed 3047 ao basis integrals from 6 buffers. processed 3309 ao basis integrals from 6 buffers. processed 5200 ao basis integrals from 9 buffers. 13 -76.0143336157 0.1653799120D-04 largest error matrix element: 0.2486258057D-05 norm of error vector: 0.6319633303D-05 current occupation vector 3 1 1 0 3 1 1 0 processed 3047 ao basis integrals from 6 buffers. processed 3309 ao basis integrals from 6 buffers. processed 5200 ao basis integrals from 9 buffers. 14 -76.0143336158 0.2779550194D-05 largest error matrix element: 0.4485900145D-06 norm of error vector: 0.1072873052D-05 current occupation vector 3 1 1 0 3 1 1 0 processed 3047 ao basis integrals from 6 buffers. processed 3309 ao basis integrals from 6 buffers. processed 5200 ao basis integrals from 9 buffers. 15 -76.0143336158 0.4591139419D-06 largest error matrix element: 0.9423176233D-07 norm of error vector: 0.2889576538D-06 current occupation vector 3 1 1 0 3 1 1 0 processed 3047 ao basis integrals from 6 buffers. processed 3309 ao basis integrals from 6 buffers. processed 5200 ao basis integrals from 9 buffers. 16 -76.0143336158 0.9391055500D-07 largest error matrix element: 0.1474772732D-07 norm of error vector: 0.5125258149D-07 current occupation vector 3 1 1 0 3 1 1 0 processed 3047 ao basis integrals from 6 buffers. processed 3309 ao basis integrals from 6 buffers. processed 5200 ao basis integrals from 9 buffers. 17 -76.0143336158 0.2634881213D-07 largest error matrix element: -0.2474953233D-08 norm of error vector: 0.8496232356D-08 current occupation vector 3 1 1 0 3 1 1 0 processed 3047 ao basis integrals from 6 buffers. processed 3309 ao basis integrals from 6 buffers. processed 5200 ao basis integrals from 9 buffers. 18 -76.0143336158 0.2525351372D-08 largest error matrix element: -0.1339362234D-08 norm of error vector: 0.3968979883D-08 current occupation vector 3 1 1 0 3 1 1 0 processed 3047 ao basis integrals from 6 buffers. processed 3309 ao basis integrals from 6 buffers. processed 5200 ao basis integrals from 9 buffers. 19 -76.0143336158 0.9741834006D-09 largest error matrix element: -0.1460604819D-09 norm of error vector: 0.3808410293D-09 current occupation vector 3 1 1 0 3 1 1 0 processed 3047 ao basis integrals from 6 buffers. processed 3309 ao basis integrals from 6 buffers. processed 5200 ao basis integrals from 9 buffers. 20 -76.0143336158 0.1016551288D-09 largest error matrix element: 0.2283187621D-10 norm of error vector: 0.7762901363D-10 current occupation vector 3 1 1 0 3 1 1 0 processed 3047 ao basis integrals from 6 buffers. processed 3309 ao basis integrals from 6 buffers. processed 5200 ao basis integrals from 9 buffers. 21 -76.0143336158 0.2844480207D-10 largest error matrix element: -0.7411295031D-11 norm of error vector: 0.1875892962D-10 current occupation vector 3 1 1 0 3 1 1 0 processed 3047 ao basis integrals from 6 buffers. processed 3309 ao basis integrals from 6 buffers. processed 5200 ao basis integrals from 9 buffers. 22 -76.0143336158 0.8245404359D-11 largest error matrix element: -0.1374137568D-11 norm of error vector: 0.2981642809D-11 current occupation vector 3 1 1 0 3 1 1 0 processed 3047 ao basis integrals from 6 buffers. processed 3309 ao basis integrals from 6 buffers. processed 5200 ao basis integrals from 9 buffers. 23 -76.0143336158 0.1629363311D-11 largest error matrix element: -0.2162819728D-12 norm of error vector: 0.5186526046D-12 current occupation vector 3 1 1 0 3 1 1 0 SCF has converged. processed 3047 ao basis integrals from 6 buffers. processed 3309 ao basis integrals from 6 buffers. processed 5200 ao basis integrals from 9 buffers. E(SCF)= -76.0143336158 0.2015054790D-12 Eigenvector printing suppressed. @PUTMOS-I, Writing converged MOs to NEWMOS. @PUTMOS-I, Symmetry 1 Full 3 Partial 0 @PUTMOS-I, Symmetry 2 Full 1 Partial 0 @PUTMOS-I, Symmetry 3 Full 1 Partial 3 @PUTMOS-I, Symmetry 4 Full 0 Partial 2 @PRJDEN-I, Analyzing reference function density. Trace of projected alpha density matrix = 1.000000000 Alpha part of wavefunction is symmetric. ORBITAL EIGENVALUES (ALPHA) (1H = 27.2116089 eV) MO # E(hartree) E(eV) FULLSYM COMPSYM ---- -------------------- -------------------- ------- --------- 1 1 -20.5515401287 -559.2404720017 A1 A1 (1) 2 2 -1.3326955265 -36.2647894311 A1 A1 (1) 3 17 -0.6984397162 -19.0056683875 B2 B2 (3) 4 3 -0.5662109889 -15.4075119774 A1 A1 (1) 5 13 -0.4931937047 -13.4205941987 B1 B1 (2) +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ 6 4 0.1922809498 5.2322740030 A1 A1 (1) 7 18 0.2565505540 6.9811533352 B2 B2 (3) 8 19 0.7952162572 21.6391137726 B2 B2 (3) 9 5 0.8727516879 23.7489775854 A1 A1 (1) 10 6 1.1711351418 31.8684714310 A1 A1 (1) 11 14 1.2030530923 32.7370102188 B1 B1 (2) 12 20 1.2696674328 34.5496935981 B2 B2 (3) 13 7 1.5688393598 42.6906430654 A1 A1 (1) 14 24 1.5995162110 43.5254095425 A2 A2 (4) 15 15 1.8098120181 49.2478967945 B1 B1 (2) 16 8 2.0356549518 55.3934463770 A1 A1 (1) 17 21 2.0610811431 56.0853339510 B2 B2 (3) 18 22 2.5635842720 69.7592525574 B2 B2 (3) 19 9 2.6168889015 71.2097572885 A1 A1 (1) 20 16 3.3311663677 90.6463963348 B1 B1 (2) 21 25 3.3882587963 92.1999731718 A2 A2 (4) 22 10 3.5733971515 97.2378856827 A1 A1 (1) 23 11 3.9587581538 107.7241785573 A1 A1 (1) 24 23 4.2357572905 115.2617707283 B2 B2 (3) 25 12 26.0968648245 710.1376787751 A1 A1 (1) VSCF finished. @CHECKOUT-I, Total execution time : 0.0800 seconds. in runit xvscf 0 GETMEM: Allocated 24 MB of memory in. Full RHF integral transformation Transformation of IIII integrals : 1 pass through the AO integral file was required. 3047 AO integrals were read. 3548 MO integrals were written to HF2. Transformation of IIJJ integrals : 1 pass through the AO integral file was required. 3309 AO integrals were read. 3592 MO integrals were written to HF2. Transformation of IJIJ integrals : 1 pass through the AO integral file was required. 5200 AO integrals were read. 5593 MO integrals were written to HF2. Transformation of IJKL integrals : 1 pass through the AO integral file was required. 1891 AO integrals were read. 2016 MO integrals were written to HF2. Summary of active molecular orbitals: ------------------------------------------------------------------------ Index Eigenvalue Symmetry Index Eigenvalue Symmetry ------------------------------------------------------------------------ 1 -20.5515401 1 14 26.0968648 1 2 -1.3326955 1 15 1.2030531 2 3 -0.5662110 1 16 1.8098120 2 4 -0.4931937 2 17 3.3311664 2 5 -0.6984397 3 18 0.2565506 3 6 0.1922809 1 19 0.7952163 3 7 0.8727517 1 20 1.2696674 3 8 1.1711351 1 21 2.0610811 3 9 1.5688394 1 22 2.5635843 3 10 2.0356550 1 23 4.2357573 3 11 2.6168889 1 24 1.5995162 4 12 3.5733972 1 25 3.3882588 4 13 3.9587582 1 ------------------------------------------------------------------------ @CHECKOUT-I, Total execution time : 0.0400 seconds. in runit xvtran 0 GETMEM: Allocated 24 MB of memory in. Processing integrals for CCSD calculation. @GMOIAA-I, Processing MO integrals for spin case AA. @GMOIAA-I, Generation of integral list completed. TYPE NUMBER ---- -------- PPPP 6126 PPPH 5760 PPHH 1431 PHPH 933 PHHH 450 HHHH 49 TOTAL 14749 compressed abcd list will be used compressed abcd list will be used @FORMT2-I, Second-order MBPT correlation energies: ---------------------------------------------- E(SCF) = -76.014333615754 a.u. E2(AA) = -0.025981797993 a.u. E2(AB) = -0.165042302582 a.u. E2(TOT) = -0.217005898568 a.u. Total MBPT(2) energy = -76.231339514321 a.u. ---------------------------------------------- Largest T2 amplitudes for spin case AB: _ _ _ _ _ _ i j a b i j a b i j a b ----------------------------------------------------------------------------- [ 4 4 15 15]-0.04706 [ 3 3 8 8]-0.03287 [ 5 5 19 19]-0.03012 [ 4 3 15 8]-0.02958 [ 3 4 8 15]-0.02958 [ 5 5 18 18]-0.02651 [ 5 4 20 15]-0.02370 [ 4 5 15 20]-0.02370 [ 5 5 7 7]-0.02367 [ 5 4 18 15]-0.02297 [ 4 5 15 18]-0.02297 [ 5 5 20 20]-0.02200 [ 3 3 19 19]-0.02189 [ 5 3 18 8]-0.01888 [ 3 5 8 18]-0.01888 ----------------------------------------------------------------------------- Norm of T2AB vector ( 2762 symmetry allowed elements): 0.1936412815. ----------------------------------------------------------------------------- @CHECKOUT-I, Total execution time : 0.0200 seconds. in runit xintprc 0 GETMEM: Allocated 24 MB of memory in. CCSD energy will be calculated. Correlation energies computed from initial T amplitudes: Initial T amplitudes: Largest T2 amplitudes for spin case AB: _ _ _ _ _ _ i j a b i j a b i j a b ----------------------------------------------------------------------------- [ 4 4 15 15]-0.04706 [ 3 3 8 8]-0.03287 [ 5 5 19 19]-0.03012 [ 4 3 15 8]-0.02958 [ 3 4 8 15]-0.02958 [ 5 5 18 18]-0.02651 [ 5 4 20 15]-0.02370 [ 4 5 15 20]-0.02370 [ 5 5 7 7]-0.02367 [ 5 4 18 15]-0.02297 [ 4 5 15 18]-0.02297 [ 5 5 20 20]-0.02200 [ 3 3 19 19]-0.02189 [ 5 3 18 8]-0.01888 [ 3 5 8 18]-0.01888 ----------------------------------------------------------------------------- Norm of T2AB vector ( 2762 symmetry allowed elements): 0.1936412815. ----------------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0259818 a.u. The AB contribution to the correlation energy is: -0.1650423 a.u. The total correlation energy is -0.217005898568 a.u. W(mnij) AB contribution = 0.0284490607 a.u. W(abef) AB contribution = 0.0309791397 a.u. W(mbej) AB contribution = -0.0750161726 a.u. After 1 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0003415223 0.0058100069 5 22 T2 AA 0.0000205888 0.0034613451 4 3 15 8 T2 AB 0.0000084132-0.0036619008 5 5 19 19 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0239092 a.u. The AB contribution to the correlation energy is: -0.1745309 a.u. The total correlation energy is -0.222349319395 a.u. Convergence information after 1 iterations: Largest element of residual vector : 0.58100069E-02. Largest element of DIIS residual : 0.58100069E-02. W(mnij) AB contribution = 0.0324447224 a.u. W(abef) AB contribution = 0.0353823986 a.u. W(mbej) AB contribution = -0.0906065003 a.u. After 2 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000656547-0.0008999173 2 6 T2 AA 0.0000034386 0.0005495870 4 3 15 8 T2 AB 0.0000032818-0.0017835465 5 5 18 18 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0235228 a.u. The AB contribution to the correlation energy is: -0.1786057 a.u. The total correlation energy is -0.225651299207 a.u. Convergence information after 2 iterations: Largest element of residual vector : -0.17835465E-02. Largest element of DIIS residual : -0.21213470E-02. W(mnij) AB contribution = 0.0351318653 a.u. W(abef) AB contribution = 0.0381983746 a.u. W(mbej) AB contribution = -0.0995786936 a.u. After 3 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000322175 0.0008009677 3 6 T2 AA 0.0000015552 0.0002744551 5 4 18 15 T2 AB 0.0000007410-0.0003464948 5 5 19 18 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0232562 a.u. The AB contribution to the correlation energy is: -0.1800310 a.u. The total correlation energy is -0.226543402180 a.u. Convergence information after 3 iterations: Largest element of residual vector : 0.80096774E-03. Largest element of DIIS residual : 0.69167653E-03. W(mnij) AB contribution = 0.0356876791 a.u. W(abef) AB contribution = 0.0387734196 a.u. W(mbej) AB contribution = -0.1016380982 a.u. After 4 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000061790 0.0001615956 3 6 T2 AA 0.0000002317-0.0000340497 5 3 18 7 T2 AB 0.0000001761-0.0001279880 5 5 18 18 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0231796 a.u. The AB contribution to the correlation energy is: -0.1804539 a.u. The total correlation energy is -0.226812967751 a.u. Convergence information after 4 iterations: Largest element of residual vector : 0.16159564E-03. Largest element of DIIS residual : 0.94271532E-04. W(mnij) AB contribution = 0.0357558874 a.u. W(abef) AB contribution = 0.0388385373 a.u. W(mbej) AB contribution = -0.1018693242 a.u. After 5 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000033162 0.0001133532 3 6 T2 AA 0.0000000494-0.0000100307 5 3 18 7 T2 AB 0.0000000366 0.0000222856 5 5 6 6 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0231660 a.u. The AB contribution to the correlation energy is: -0.1804976 a.u. The total correlation energy is -0.226829544757 a.u. Convergence information after 5 iterations: Largest element of residual vector : 0.11335322E-03. Largest element of DIIS residual : 0.76505919E-04. Largest T1 amplitudes for spin case AA: i a i a i a ----------------------------------------------------------------------------- [ 5 22 ] 0.00704 [ 3 6 ] 0.00680 [ 5 18 ]-0.00577 [ 5 20 ] 0.00504 [ 3 11 ]-0.00468 [ 2 8 ]-0.00422 [ 2 6 ]-0.00391 [ 3 7 ] 0.00296 [ 3 9 ] 0.00292 [ 4 16 ]-0.00291 [ 2 11 ] 0.00280 [ 4 15 ]-0.00273 [ 2 10 ] 0.00233 [ 5 19 ]-0.00186 [ 5 21 ] 0.00090 ----------------------------------------------------------------------------- Norm of T1AA vector ( 36 symmetry allowed elements): 0.0162051090. ----------------------------------------------------------------------------- Largest T2 amplitudes for spin case AB: _ _ _ _ _ _ i j a b i j a b i j a b ----------------------------------------------------------------------------- [ 4 4 15 15]-0.05124 [ 5 5 19 19]-0.03606 [ 3 3 8 8]-0.03551 [ 5 5 18 18]-0.02966 [ 4 3 15 8]-0.02888 [ 3 4 8 15]-0.02888 [ 5 5 7 7]-0.02850 [ 3 3 19 19]-0.02579 [ 5 4 20 15]-0.02318 [ 4 5 15 20]-0.02318 [ 5 5 20 20]-0.02263 [ 5 4 18 15]-0.02163 [ 4 5 15 18]-0.02163 [ 5 3 7 19] 0.02160 [ 3 5 19 7] 0.02160 ----------------------------------------------------------------------------- Norm of T2AB vector ( 2762 symmetry allowed elements): 0.2157097006. ----------------------------------------------------------------------------- W(mnij) AB contribution = 0.0357654837 a.u. W(abef) AB contribution = 0.0388490140 a.u. W(mbej) AB contribution = -0.1019041472 a.u. After 6 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000011781 0.0000395244 3 6 T2 AA 0.0000000132-0.0000025943 5 3 18 7 T2 AB 0.0000000114 0.0000084701 5 5 6 6 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0231637 a.u. The AB contribution to the correlation energy is: -0.1805045 a.u. The total correlation energy is -0.226831889326 a.u. Convergence information after 6 iterations: Largest element of residual vector : 0.39524430E-04. Largest element of DIIS residual : 0.16682559E-04. W(mnij) AB contribution = 0.0357622633 a.u. W(abef) AB contribution = 0.0388459169 a.u. W(mbej) AB contribution = -0.1018932757 a.u. After 7 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000004270 0.0000146943 3 6 T2 AA 0.0000000049 0.0000010293 4 3 15 6 T2 AB 0.0000000026-0.0000015737 3 3 6 6 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0231641 a.u. The AB contribution to the correlation energy is: -0.1805030 a.u. The total correlation energy is -0.226831270868 a.u. Convergence information after 7 iterations: Largest element of residual vector : 0.14694278E-04. Largest element of DIIS residual : 0.38816769E-05. W(mnij) AB contribution = 0.0357630192 a.u. W(abef) AB contribution = 0.0388467979 a.u. W(mbej) AB contribution = -0.1018955536 a.u. After 8 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000614 0.0000020753 3 6 T2 AA 0.0000000019 0.0000004713 5 3 18 6 T2 AB 0.0000000011 0.0000010174 5 5 18 18 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0231642 a.u. The AB contribution to the correlation energy is: -0.1805031 a.u. The total correlation energy is -0.226831441924 a.u. Convergence information after 8 iterations: Largest element of residual vector : 0.20753149E-05. Largest element of DIIS residual : 0.68589026E-06. W(mnij) AB contribution = 0.0357627187 a.u. W(abef) AB contribution = 0.0388464846 a.u. W(mbej) AB contribution = -0.1018945216 a.u. After 9 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000111 0.0000003599 3 6 T2 AA 0.0000000004 0.0000001095 5 3 18 6 T2 AB 0.0000000002-0.0000002417 5 5 6 6 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0231642 a.u. The AB contribution to the correlation energy is: -0.1805030 a.u. The total correlation energy is -0.226831412459 a.u. Convergence information after 9 iterations: Largest element of residual vector : 0.35986377E-06. Largest element of DIIS residual : -0.14999373E-06. W(mnij) AB contribution = 0.0357626983 a.u. W(abef) AB contribution = 0.0388464617 a.u. W(mbej) AB contribution = -0.1018944161 a.u. After 10 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000022 0.0000000634 3 6 T2 AA 0.0000000001 0.0000000238 5 3 19 6 T2 AB 0.0000000001 0.0000000476 5 5 18 18 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0231642 a.u. The AB contribution to the correlation energy is: -0.1805029 a.u. The total correlation energy is -0.226831389145 a.u. Convergence information after 10 iterations: Largest element of residual vector : 0.63402777E-07. Largest element of DIIS residual : -0.50540004E-07. Largest T1 amplitudes for spin case AA: i a i a i a ----------------------------------------------------------------------------- [ 5 22 ] 0.00704 [ 3 6 ] 0.00690 [ 5 18 ]-0.00576 [ 5 20 ] 0.00504 [ 3 11 ]-0.00468 [ 2 8 ]-0.00422 [ 2 6 ]-0.00390 [ 3 7 ] 0.00298 [ 3 9 ] 0.00293 [ 4 16 ]-0.00291 [ 2 11 ] 0.00280 [ 4 15 ]-0.00272 [ 2 10 ] 0.00234 [ 5 19 ]-0.00185 [ 5 21 ] 0.00090 ----------------------------------------------------------------------------- Norm of T1AA vector ( 36 symmetry allowed elements): 0.0162388889. ----------------------------------------------------------------------------- Largest T2 amplitudes for spin case AB: _ _ _ _ _ _ i j a b i j a b i j a b ----------------------------------------------------------------------------- [ 4 4 15 15]-0.05123 [ 5 5 19 19]-0.03606 [ 3 3 8 8]-0.03550 [ 5 5 18 18]-0.02966 [ 4 3 15 8]-0.02888 [ 3 4 8 15]-0.02888 [ 5 5 7 7]-0.02850 [ 3 3 19 19]-0.02580 [ 5 4 20 15]-0.02318 [ 4 5 15 20]-0.02318 [ 5 5 20 20]-0.02263 [ 5 4 18 15]-0.02163 [ 4 5 15 18]-0.02163 [ 5 3 7 19] 0.02160 [ 3 5 19 7] 0.02160 ----------------------------------------------------------------------------- Norm of T2AB vector ( 2762 symmetry allowed elements): 0.2157025218. ----------------------------------------------------------------------------- W(mnij) AB contribution = 0.0357626752 a.u. W(abef) AB contribution = 0.0388464388 a.u. W(mbej) AB contribution = -0.1018943412 a.u. After 11 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000004-0.0000000107 3 6 T2 AA 0.0000000000 0.0000000032 5 3 18 6 T2 AB 0.0000000000-0.0000000097 3 3 18 18 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0231642 a.u. The AB contribution to the correlation energy is: -0.1805029 a.u. The total correlation energy is -0.226831384331 a.u. Convergence information after 11 iterations: Largest element of residual vector : -0.10704665E-07. Largest element of DIIS residual : -0.88369635E-08. W(mnij) AB contribution = 0.0357626755 a.u. W(abef) AB contribution = 0.0388464392 a.u. W(mbej) AB contribution = -0.1018943410 a.u. After 12 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000002 0.0000000034 3 6 T2 AA 0.0000000000 0.0000000007 5 3 18 6 T2 AB 0.0000000000 0.0000000028 3 3 6 6 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0231642 a.u. The AB contribution to the correlation energy is: -0.1805029 a.u. The total correlation energy is -0.226831383608 a.u. Convergence information after 12 iterations: Largest element of residual vector : 0.34320481E-08. Largest element of DIIS residual : 0.23092485E-08. W(mnij) AB contribution = 0.0357626750 a.u. W(abef) AB contribution = 0.0388464387 a.u. W(mbej) AB contribution = -0.1018943393 a.u. After 13 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000000 0.0000000006 3 6 T2 AA 0.0000000000 0.0000000001 3 2 8 6 T2 AB 0.0000000000-0.0000000006 3 3 18 18 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0231642 a.u. The AB contribution to the correlation energy is: -0.1805029 a.u. The total correlation energy is -0.226831383491 a.u. Convergence information after 13 iterations: Largest element of residual vector : 0.63409740E-09. Largest element of DIIS residual : -0.39833166E-09. W(mnij) AB contribution = 0.0357626751 a.u. W(abef) AB contribution = 0.0388464388 a.u. W(mbej) AB contribution = -0.1018943393 a.u. After 14 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000000 0.0000000005 3 6 T2 AA 0.0000000000 0.0000000000 5 2 19 6 T2 AB 0.0000000000 0.0000000001 5 5 6 6 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0231642 a.u. The AB contribution to the correlation energy is: -0.1805029 a.u. The total correlation energy is -0.226831383523 a.u. Convergence information after 14 iterations: Largest element of residual vector : 0.53369573E-09. Largest element of DIIS residual : 0.33668912E-09. W(mnij) AB contribution = 0.0357626751 a.u. W(abef) AB contribution = 0.0388464388 a.u. W(mbej) AB contribution = -0.1018943394 a.u. After 15 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000000 0.0000000002 3 6 T2 AA 0.0000000000 0.0000000000 5 3 18 7 T2 AB 0.0000000000 0.0000000000 5 3 6 18 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0231642 a.u. The AB contribution to the correlation energy is: -0.1805029 a.u. The total correlation energy is -0.226831383531 a.u. Convergence information after 15 iterations: Largest element of residual vector : 0.15064993E-09. Largest element of DIIS residual : 0.47850732E-10. Largest T1 amplitudes for spin case AA: i a i a i a ----------------------------------------------------------------------------- [ 5 22 ] 0.00704 [ 3 6 ] 0.00690 [ 5 18 ]-0.00576 [ 5 20 ] 0.00504 [ 3 11 ]-0.00468 [ 2 8 ]-0.00422 [ 2 6 ]-0.00390 [ 3 7 ] 0.00298 [ 3 9 ] 0.00293 [ 4 16 ]-0.00291 [ 2 11 ] 0.00280 [ 4 15 ]-0.00272 [ 2 10 ] 0.00234 [ 5 19 ]-0.00185 [ 5 21 ] 0.00090 ----------------------------------------------------------------------------- Norm of T1AA vector ( 36 symmetry allowed elements): 0.0162388791. ----------------------------------------------------------------------------- Largest T2 amplitudes for spin case AB: _ _ _ _ _ _ i j a b i j a b i j a b ----------------------------------------------------------------------------- [ 4 4 15 15]-0.05123 [ 5 5 19 19]-0.03606 [ 3 3 8 8]-0.03550 [ 5 5 18 18]-0.02966 [ 4 3 15 8]-0.02888 [ 3 4 8 15]-0.02888 [ 5 5 7 7]-0.02850 [ 3 3 19 19]-0.02580 [ 5 4 20 15]-0.02318 [ 4 5 15 20]-0.02318 [ 5 5 20 20]-0.02263 [ 5 4 18 15]-0.02163 [ 4 5 15 18]-0.02163 [ 5 3 7 19] 0.02160 [ 3 5 19 7] 0.02160 ----------------------------------------------------------------------------- Norm of T2AB vector ( 2762 symmetry allowed elements): 0.2157025213. ----------------------------------------------------------------------------- W(mnij) AB contribution = 0.0357626751 a.u. W(abef) AB contribution = 0.0388464388 a.u. W(mbej) AB contribution = -0.1018943395 a.u. After 16 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000000 0.0000000000 3 6 T2 AA 0.0000000000 0.0000000000 5 4 18 15 T2 AB 0.0000000000 0.0000000000 3 5 18 6 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0231642 a.u. The AB contribution to the correlation energy is: -0.1805029 a.u. The total correlation energy is -0.226831383539 a.u. Convergence information after 16 iterations: Largest element of residual vector : 0.41850407E-10. Largest element of DIIS residual : 0.14945606E-10. W(mnij) AB contribution = 0.0357626751 a.u. W(abef) AB contribution = 0.0388464388 a.u. W(mbej) AB contribution = -0.1018943395 a.u. After 17 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000000 0.0000000000 3 6 T2 AA 0.0000000000 0.0000000000 5 4 18 15 T2 AB 0.0000000000 0.0000000000 5 5 6 6 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0231642 a.u. The AB contribution to the correlation energy is: -0.1805029 a.u. The total correlation energy is -0.226831383540 a.u. Convergence information after 17 iterations: Largest element of residual vector : 0.62825023E-11. Largest element of DIIS residual : 0.26586968E-11. W(mnij) AB contribution = 0.0357626751 a.u. W(abef) AB contribution = 0.0388464388 a.u. W(mbej) AB contribution = -0.1018943395 a.u. After 18 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000000 0.0000000000 5 18 T2 AA 0.0000000000 0.0000000000 5 3 19 6 T2 AB 0.0000000000 0.0000000000 5 5 6 6 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0231642 a.u. The AB contribution to the correlation energy is: -0.1805029 a.u. The total correlation energy is -0.226831383541 a.u. Convergence information after 18 iterations: Largest element of residual vector : 0.13676178E-11. Largest element of DIIS residual : -0.80361909E-12. W(mnij) AB contribution = 0.0357626751 a.u. W(abef) AB contribution = 0.0388464388 a.u. W(mbej) AB contribution = -0.1018943395 a.u. After 19 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000000 0.0000000000 3 6 T2 AA 0.0000000000 0.0000000000 5 3 18 6 T2 AB 0.0000000000 0.0000000000 3 3 6 6 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0231642 a.u. The AB contribution to the correlation energy is: -0.1805029 a.u. The total correlation energy is -0.226831383541 a.u. Convergence information after 19 iterations: Largest element of residual vector : 0.57774965E-12. Largest element of DIIS residual : 0.36845747E-12. Amplitude equations converged in 19iterations. The AA contribution to the correlation energy is: -0.0231642 a.u. The AB contribution to the correlation energy is: -0.1805029 a.u. The total correlation energy is -0.226831383541 a.u. The CC iterations have converged. Summary of iterative solution of CC equations ----------------------------------------------------------- Correlation Total Iteration Energy Energy ----------------------------------------------------------- 0 -0.217005898568 -76.231339514321 DIIS 1 -0.222349319395 -76.236682935149 DIIS 2 -0.225651299207 -76.239984914961 DIIS 3 -0.226543402180 -76.240877017933 DIIS 4 -0.226812967751 -76.241146583505 DIIS 5 -0.226829544757 -76.241163160511 DIIS 6 -0.226831889326 -76.241165505080 DIIS 7 -0.226831270868 -76.241164886622 DIIS 8 -0.226831441924 -76.241165057677 DIIS 9 -0.226831412459 -76.241165028213 DIIS 10 -0.226831389145 -76.241165004898 DIIS 11 -0.226831384331 -76.241165000085 DIIS 12 -0.226831383608 -76.241164999362 DIIS 13 -0.226831383491 -76.241164999244 DIIS 14 -0.226831383523 -76.241164999277 DIIS 15 -0.226831383531 -76.241164999284 DIIS 16 -0.226831383539 -76.241164999292 DIIS 17 -0.226831383540 -76.241164999294 DIIS 18 -0.226831383541 -76.241164999294 DIIS 19 -0.226831383541 -76.241164999294 DIIS ----------------------------------------------------------- A miracle has come to pass. The CC iterations have converged. @CHECKOUT-I, Total execution time : 0.3200 seconds. in runit xvcc 0 GETMEM: Allocated 24 MB of memory in. there are 1 more gradients @CHECKOUT-I, Total execution time : 0.0000 seconds. in runit xsymcor 0 JODA beginning optimization cycle # 1. 1 O 8 15.99491 2 H 1 1.00783 3 H 1 1.00783 Rotational constants (in cm-1): 9.5229043667 14.5760005103 27.4694672266 Rotational constants (in MHz): 285489.5307358628 436977.5632982104 823514.0253522182 ******************************************************************************** The full molecular point group is C2v . The largest Abelian subgroup of the full molecular point group is C2v . The computational point group is C2v . ******************************************************************************** There are 25 basis functions. in runit xjoda 0 One- and two-electron integrals over symmetry-adapted AOs are calculated. Spherical harmonics are used. Integrals less than 0.10E-13 are neglected. Basis function not normalized: Center (as ordered in MOL file): 1 Angular Momentum type : s Offset within angular momentum : 1 : 1.2653122098 Basis function not normalized: Center (as ordered in MOL file): 1 Angular Momentum type : p Offset within angular momentum : 1 : 1.4399227038 Basis function not normalized: Center (as ordered in MOL file): 2 Angular Momentum type : s Offset within angular momentum : 1 : 1.7013118403 Nuclear repulsion energy : 9.1929169605 a.u. required memory for a1 array 4002504 words required memory for a2 array 2008856 words GETMEM: Allocated 30 MB of memory in. @MOLECU-I, One electron integrals required 0.00000 seconds. @TWOEL-I, 3047 integrals of symmetry type I I I I @TWOEL-I, 5200 integrals of symmetry type I J I J @TWOEL-I, 3309 integrals of symmetry type I I J J @TWOEL-I, 1891 integrals of symmetry type I J K L @TWOEL-I, Total number of 2-e integrals 13447. @MOLECU-I, Two electron integrals required 0.07000 seconds. @CHECKOUT-I, Total execution time : 0.0800 seconds. in runit xvmol 0 GETMEM: Allocated 24 MB of memory in. @CHECKOUT-I, Total execution time : 0.0100 seconds. in runit xvmol2ja 0 There are 25 functions in the AO basis. There are 4 irreducible representations. Irrep # of functions 1 12 2 4 3 7 4 2 Parameters for SCF calculation: SCF reference function: RHF Maximum number of iterations: 150 Full symmetry point group: C2v Computational point group: C2v Initial density matrix: MOREAD SCF convergence tolerance: 10**(-12) DIIS convergence acceleration: ON Latest start for DIIS: 8 DIIS order: 6 Memory information: 73338 words required. Fock matrices are constructed from AO integral file. GETMEM: Allocated 0 MB of memory in. Initialization and symmetry analysis required 0.000 seconds. @INITGES-I, Occupancies from core Hamiltonian: Alpha population by irrep: 3 1 1 0 Beta population by irrep: 3 1 1 0 -------------------------------------------------------------------- Iteration Total Energy Largest Density Difference -------------------------------------------------------------------- processed 3047 ao basis integrals from 6 buffers. processed 3309 ao basis integrals from 6 buffers. processed 5200 ao basis integrals from 9 buffers. 0 9.1929169605 0.0000000000D+00 current occupation vector 3 1 1 0 3 1 1 0 processed 3047 ao basis integrals from 6 buffers. processed 3309 ao basis integrals from 6 buffers. processed 5200 ao basis integrals from 9 buffers. 1 -67.9404085420 0.2682169350D+01 largest error matrix element: 0.3962538201D+01 norm of error vector: 0.1043231770D+02 current occupation vector 3 1 1 0 3 1 1 0 processed 3047 ao basis integrals from 6 buffers. processed 3309 ao basis integrals from 6 buffers. processed 5200 ao basis integrals from 9 buffers. 2 -69.7670003634 0.5467815915D+01 largest error matrix element: -0.1518145323D+01 norm of error vector: 0.5244859065D+01 current occupation vector 3 0 2 0 3 0 2 0 processed 3047 ao basis integrals from 6 buffers. processed 3309 ao basis integrals from 6 buffers. processed 5200 ao basis integrals from 9 buffers. 3 -73.1869638156 0.5462958819D+01 largest error matrix element: -0.1414715878D+01 norm of error vector: 0.5226648262D+01 current occupation vector 3 1 1 0 3 1 1 0 processed 3047 ao basis integrals from 6 buffers. processed 3309 ao basis integrals from 6 buffers. processed 5200 ao basis integrals from 9 buffers. 4 -73.3974075986 0.3038752144D+01 largest error matrix element: -0.1141508797D+01 norm of error vector: 0.3940635314D+01 current occupation vector 4 0 1 0 4 0 1 0 processed 3047 ao basis integrals from 6 buffers. processed 3309 ao basis integrals from 6 buffers. processed 5200 ao basis integrals from 9 buffers. 5 -74.6556292287 0.2926280551D+01 largest error matrix element: -0.1139547477D+01 norm of error vector: 0.3874029470D+01 current occupation vector 3 1 1 0 3 1 1 0 processed 3047 ao basis integrals from 6 buffers. processed 3309 ao basis integrals from 6 buffers. processed 5200 ao basis integrals from 9 buffers. 6 -75.5050063524 0.1084380854D+01 largest error matrix element: -0.7763215955D+00 norm of error vector: 0.2375515329D+01 current occupation vector 3 1 1 0 3 1 1 0 processed 3047 ao basis integrals from 6 buffers. processed 3309 ao basis integrals from 6 buffers. processed 5200 ao basis integrals from 9 buffers. 7 -75.8352994123 0.5872037058D+00 largest error matrix element: -0.4513963069D+00 norm of error vector: 0.1509466520D+01 current occupation vector 3 1 1 0 3 1 1 0 processed 3047 ao basis integrals from 6 buffers. processed 3309 ao basis integrals from 6 buffers. processed 5200 ao basis integrals from 9 buffers. 8 -75.9527109557 0.3694445370D+00 largest error matrix element: -0.2804320180D+00 norm of error vector: 0.8609204399D+00 current occupation vector 3 1 1 0 3 1 1 0 processed 3047 ao basis integrals from 6 buffers. processed 3309 ao basis integrals from 6 buffers. processed 5200 ao basis integrals from 9 buffers. 9 -76.0143841339 0.1349009620D+00 largest error matrix element: -0.2075967074D-02 norm of error vector: 0.6265136961D-02 current occupation vector 3 1 1 0 3 1 1 0 processed 3047 ao basis integrals from 6 buffers. processed 3309 ao basis integrals from 6 buffers. processed 5200 ao basis integrals from 9 buffers. 10 -76.0143933692 0.2049628140D-02 largest error matrix element: 0.1098770520D-02 norm of error vector: 0.2674550835D-02 current occupation vector 3 1 1 0 3 1 1 0 processed 3047 ao basis integrals from 6 buffers. processed 3309 ao basis integrals from 6 buffers. processed 5200 ao basis integrals from 9 buffers. 11 -76.0143946166 0.8582517753D-03 largest error matrix element: -0.1089199210D-03 norm of error vector: 0.2962824010D-03 current occupation vector 3 1 1 0 3 1 1 0 processed 3047 ao basis integrals from 6 buffers. processed 3309 ao basis integrals from 6 buffers. processed 5200 ao basis integrals from 9 buffers. 12 -76.0143946436 0.1293166147D-03 largest error matrix element: -0.1590693624D-04 norm of error vector: 0.3861365943D-04 current occupation vector 3 1 1 0 3 1 1 0 processed 3047 ao basis integrals from 6 buffers. processed 3309 ao basis integrals from 6 buffers. processed 5200 ao basis integrals from 9 buffers. 13 -76.0143946439 0.1620128792D-04 largest error matrix element: -0.2450408087D-05 norm of error vector: 0.6193036232D-05 current occupation vector 3 1 1 0 3 1 1 0 processed 3047 ao basis integrals from 6 buffers. processed 3309 ao basis integrals from 6 buffers. processed 5200 ao basis integrals from 9 buffers. 14 -76.0143946439 0.2741820269D-05 largest error matrix element: 0.4307220428D-06 norm of error vector: 0.1030357039D-05 current occupation vector 3 1 1 0 3 1 1 0 processed 3047 ao basis integrals from 6 buffers. processed 3309 ao basis integrals from 6 buffers. processed 5200 ao basis integrals from 9 buffers. 15 -76.0143946439 0.4384384346D-06 largest error matrix element: 0.9129733308D-07 norm of error vector: 0.2787481217D-06 current occupation vector 3 1 1 0 3 1 1 0 processed 3047 ao basis integrals from 6 buffers. processed 3309 ao basis integrals from 6 buffers. processed 5200 ao basis integrals from 9 buffers. 16 -76.0143946439 0.9263741352D-07 largest error matrix element: -0.1389000070D-07 norm of error vector: 0.4825745656D-07 current occupation vector 3 1 1 0 3 1 1 0 processed 3047 ao basis integrals from 6 buffers. processed 3309 ao basis integrals from 6 buffers. processed 5200 ao basis integrals from 9 buffers. 17 -76.0143946439 0.2506869368D-07 largest error matrix element: 0.2247017275D-08 norm of error vector: 0.7739708308D-08 current occupation vector 3 1 1 0 3 1 1 0 processed 3047 ao basis integrals from 6 buffers. processed 3309 ao basis integrals from 6 buffers. processed 5200 ao basis integrals from 9 buffers. 18 -76.0143946439 0.2314081815D-08 largest error matrix element: -0.1208225464D-08 norm of error vector: 0.3640019032D-08 current occupation vector 3 1 1 0 3 1 1 0 processed 3047 ao basis integrals from 6 buffers. processed 3309 ao basis integrals from 6 buffers. processed 5200 ao basis integrals from 9 buffers. 19 -76.0143946439 0.8774730942D-09 largest error matrix element: -0.1364494716D-09 norm of error vector: 0.3644528105D-09 current occupation vector 3 1 1 0 3 1 1 0 processed 3047 ao basis integrals from 6 buffers. processed 3309 ao basis integrals from 6 buffers. processed 5200 ao basis integrals from 9 buffers. 20 -76.0143946439 0.8907324878D-10 largest error matrix element: 0.1935200966D-10 norm of error vector: 0.6668908544D-10 current occupation vector 3 1 1 0 3 1 1 0 processed 3047 ao basis integrals from 6 buffers. processed 3309 ao basis integrals from 6 buffers. processed 5200 ao basis integrals from 9 buffers. 21 -76.0143946439 0.2550604172D-10 largest error matrix element: 0.6639110476D-11 norm of error vector: 0.1727632507D-10 current occupation vector 3 1 1 0 3 1 1 0 processed 3047 ao basis integrals from 6 buffers. processed 3309 ao basis integrals from 6 buffers. processed 5200 ao basis integrals from 9 buffers. 22 -76.0143946439 0.7507994226D-11 largest error matrix element: -0.1249594059D-11 norm of error vector: 0.2822729691D-11 current occupation vector 3 1 1 0 3 1 1 0 processed 3047 ao basis integrals from 6 buffers. processed 3309 ao basis integrals from 6 buffers. processed 5200 ao basis integrals from 9 buffers. 23 -76.0143946439 0.1559197216D-11 largest error matrix element: -0.1913941021D-12 norm of error vector: 0.4802237353D-12 current occupation vector 3 1 1 0 3 1 1 0 SCF has converged. processed 3047 ao basis integrals from 6 buffers. processed 3309 ao basis integrals from 6 buffers. processed 5200 ao basis integrals from 9 buffers. E(SCF)= -76.0143946439 0.1837419106D-12 Eigenvector printing suppressed. @PUTMOS-I, Writing converged MOs to NEWMOS. @PUTMOS-I, Symmetry 1 Full 3 Partial 0 @PUTMOS-I, Symmetry 2 Full 1 Partial 0 @PUTMOS-I, Symmetry 3 Full 1 Partial 3 @PUTMOS-I, Symmetry 4 Full 0 Partial 2 @PUTMOS-I, NEWMOS already exists and will be deleted. @PRJDEN-I, Analyzing reference function density. Trace of projected alpha density matrix = 1.000000000 Alpha part of wavefunction is symmetric. ORBITAL EIGENVALUES (ALPHA) (1H = 27.2116089 eV) MO # E(hartree) E(eV) FULLSYM COMPSYM ---- -------------------- -------------------- ------- --------- 1 1 -20.5512389743 -559.2322771063 A1 A1 (1) 2 2 -1.3331639600 -36.2775362605 A1 A1 (1) 3 17 -0.6994470549 -19.0330796942 B2 B2 (3) 4 3 -0.5660568483 -15.4033175643 A1 A1 (1) 5 13 -0.4932187649 -13.4212761253 B1 B1 (2) +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ 6 4 0.1925415936 5.2393665382 A1 A1 (1) 7 18 0.2567085787 6.9854534417 B2 B2 (3) 8 19 0.7967946899 21.6820654657 B2 B2 (3) 9 5 0.8730982626 23.7584084410 A1 A1 (1) 10 6 1.1707811740 31.8588393979 A1 A1 (1) 11 14 1.2030893213 32.7379960660 B1 B1 (2) 12 20 1.2694113491 34.5427251490 B2 B2 (3) 13 7 1.5705120497 42.7361596495 A1 A1 (1) 14 24 1.5991832476 43.5163490718 A2 A2 (4) 15 15 1.8111008497 49.2829679759 B1 B1 (2) 16 8 2.0357211034 55.3952464677 A1 A1 (1) 17 21 2.0612127355 56.0889147921 B2 B2 (3) 18 22 2.5671581112 69.8565024727 B2 B2 (3) 19 9 2.6196635979 71.2852612417 A1 A1 (1) 20 16 3.3312663624 90.6491173521 B1 B1 (2) 21 25 3.3903144228 92.2559100768 A2 A2 (4) 22 10 3.5742303625 97.2605586963 A1 A1 (1) 23 11 3.9619890358 107.8120960570 A1 A1 (1) 24 23 4.2359592096 115.2672652729 B2 B2 (3) 25 12 26.0984905004 710.1819160301 A1 A1 (1) VSCF finished. @CHECKOUT-I, Total execution time : 0.0300 seconds. in runit xvscf 0 GETMEM: Allocated 24 MB of memory in. Full RHF integral transformation Transformation of IIII integrals : 1 pass through the AO integral file was required. 3047 AO integrals were read. 3548 MO integrals were written to HF2. Transformation of IIJJ integrals : 1 pass through the AO integral file was required. 3309 AO integrals were read. 3592 MO integrals were written to HF2. Transformation of IJIJ integrals : 1 pass through the AO integral file was required. 5200 AO integrals were read. 5593 MO integrals were written to HF2. Transformation of IJKL integrals : 1 pass through the AO integral file was required. 1891 AO integrals were read. 2016 MO integrals were written to HF2. Summary of active molecular orbitals: ------------------------------------------------------------------------ Index Eigenvalue Symmetry Index Eigenvalue Symmetry ------------------------------------------------------------------------ 1 -20.5512390 1 14 26.0984905 1 2 -1.3331640 1 15 1.2030893 2 3 -0.5660568 1 16 1.8111008 2 4 -0.4932188 2 17 3.3312664 2 5 -0.6994471 3 18 0.2567086 3 6 0.1925416 1 19 0.7967947 3 7 0.8730983 1 20 1.2694113 3 8 1.1707812 1 21 2.0612127 3 9 1.5705120 1 22 2.5671581 3 10 2.0357211 1 23 4.2359592 3 11 2.6196636 1 24 1.5991832 4 12 3.5742304 1 25 3.3903144 4 13 3.9619890 1 ------------------------------------------------------------------------ @CHECKOUT-I, Total execution time : 0.0200 seconds. in runit xvtran 0 GETMEM: Allocated 24 MB of memory in. Processing integrals for CCSD calculation. @GMOIAA-I, Processing MO integrals for spin case AA. @GMOIAA-I, Generation of integral list completed. TYPE NUMBER ---- -------- PPPP 6126 PPPH 5760 PPHH 1431 PHPH 933 PHHH 450 HHHH 49 TOTAL 14749 compressed abcd list will be used compressed abcd list will be used @FORMT2-I, Second-order MBPT correlation energies: ---------------------------------------------- E(SCF) = -76.014394643896 a.u. E2(AA) = -0.025973581788 a.u. E2(AB) = -0.164962503867 a.u. E2(TOT) = -0.216909667444 a.u. Total MBPT(2) energy = -76.231304311340 a.u. ---------------------------------------------- Largest T2 amplitudes for spin case AB: _ _ _ _ _ _ i j a b i j a b i j a b ----------------------------------------------------------------------------- [ 4 4 15 15]-0.04705 [ 3 3 8 8]-0.03294 [ 5 5 19 19]-0.03009 [ 4 3 15 8]-0.02961 [ 3 4 8 15]-0.02961 [ 5 5 18 18]-0.02638 [ 5 5 7 7]-0.02373 [ 5 4 20 15]-0.02369 [ 4 5 15 20]-0.02369 [ 5 4 18 15]-0.02292 [ 4 5 15 18]-0.02292 [ 5 5 20 20]-0.02199 [ 3 3 19 19]-0.02187 [ 5 3 18 8]-0.01887 [ 3 5 8 18]-0.01887 ----------------------------------------------------------------------------- Norm of T2AB vector ( 2762 symmetry allowed elements): 0.1934858753. ----------------------------------------------------------------------------- @CHECKOUT-I, Total execution time : 0.0100 seconds. in runit xintprc 0 GETMEM: Allocated 24 MB of memory in. CCSD energy will be calculated. Correlation energies computed from initial T amplitudes: Initial T amplitudes: Largest T2 amplitudes for spin case AB: _ _ _ _ _ _ i j a b i j a b i j a b ----------------------------------------------------------------------------- [ 4 4 15 15]-0.04705 [ 3 3 8 8]-0.03294 [ 5 5 19 19]-0.03009 [ 4 3 15 8]-0.02961 [ 3 4 8 15]-0.02961 [ 5 5 18 18]-0.02638 [ 5 5 7 7]-0.02373 [ 5 4 20 15]-0.02369 [ 4 5 15 20]-0.02369 [ 5 4 18 15]-0.02292 [ 4 5 15 18]-0.02292 [ 5 5 20 20]-0.02199 [ 3 3 19 19]-0.02187 [ 5 3 18 8]-0.01887 [ 3 5 8 18]-0.01887 ----------------------------------------------------------------------------- Norm of T2AB vector ( 2762 symmetry allowed elements): 0.1934858753. ----------------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0259736 a.u. The AB contribution to the correlation energy is: -0.1649625 a.u. The total correlation energy is -0.216909667444 a.u. W(mnij) AB contribution = 0.0284179906 a.u. W(abef) AB contribution = 0.0309338000 a.u. W(mbej) AB contribution = -0.0749277820 a.u. After 1 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0003404057 0.0057950406 5 22 T2 AA 0.0000205342 0.0034609016 4 3 15 8 T2 AB 0.0000083980-0.0036571544 5 5 19 19 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0239073 a.u. The AB contribution to the correlation energy is: -0.1744545 a.u. The total correlation energy is -0.222269078576 a.u. Convergence information after 1 iterations: Largest element of residual vector : 0.57950406E-02. Largest element of DIIS residual : 0.57950406E-02. W(mnij) AB contribution = 0.0324101818 a.u. W(abef) AB contribution = 0.0353317485 a.u. W(mbej) AB contribution = -0.0904940802 a.u. After 2 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000654290-0.0009036274 2 6 T2 AA 0.0000034345 0.0005513062 4 3 15 8 T2 AB 0.0000032708-0.0017713104 5 5 18 18 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0235211 a.u. The AB contribution to the correlation energy is: -0.1785186 a.u. The total correlation energy is -0.225560750654 a.u. Convergence information after 2 iterations: Largest element of residual vector : -0.17713104E-02. Largest element of DIIS residual : -0.21089211E-02. W(mnij) AB contribution = 0.0350883046 a.u. W(abef) AB contribution = 0.0381369073 a.u. W(mbej) AB contribution = -0.0994349264 a.u. After 3 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000320166 0.0007940147 3 6 T2 AA 0.0000015475 0.0002729707 5 4 18 15 T2 AB 0.0000007369-0.0003436340 5 5 19 18 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0232551 a.u. The AB contribution to the correlation energy is: -0.1799404 a.u. The total correlation energy is -0.226450671757 a.u. Convergence information after 3 iterations: Largest element of residual vector : 0.79401467E-03. Largest element of DIIS residual : 0.68625710E-03. W(mnij) AB contribution = 0.0356400672 a.u. W(abef) AB contribution = 0.0387073910 a.u. W(mbej) AB contribution = -0.1014788780 a.u. After 4 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000061394 0.0001601703 3 6 T2 AA 0.0000002304-0.0000336607 5 3 18 7 T2 AB 0.0000001750-0.0001271425 5 5 18 18 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0231789 a.u. The AB contribution to the correlation energy is: -0.1803605 a.u. The total correlation energy is -0.226718257047 a.u. Convergence information after 4 iterations: Largest element of residual vector : 0.16017033E-03. Largest element of DIIS residual : 0.93618723E-04. W(mnij) AB contribution = 0.0357078411 a.u. W(abef) AB contribution = 0.0387720103 a.u. W(mbej) AB contribution = -0.1017085034 a.u. After 5 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000032863 0.0001123366 3 6 T2 AA 0.0000000490-0.0000099355 5 3 18 7 T2 AB 0.0000000363 0.0000220808 5 5 6 6 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0231654 a.u. The AB contribution to the correlation energy is: -0.1804040 a.u. The total correlation energy is -0.226734732778 a.u. Convergence information after 5 iterations: Largest element of residual vector : 0.11233661E-03. Largest element of DIIS residual : 0.75928228E-04. Largest T1 amplitudes for spin case AA: i a i a i a ----------------------------------------------------------------------------- [ 5 22 ] 0.00702 [ 3 6 ] 0.00675 [ 5 18 ]-0.00577 [ 5 20 ] 0.00500 [ 3 11 ]-0.00466 [ 2 8 ]-0.00421 [ 2 6 ]-0.00394 [ 3 7 ] 0.00294 [ 3 9 ] 0.00292 [ 4 16 ]-0.00290 [ 2 11 ] 0.00279 [ 4 15 ]-0.00271 [ 2 10 ] 0.00232 [ 5 19 ]-0.00184 [ 5 21 ] 0.00093 ----------------------------------------------------------------------------- Norm of T1AA vector ( 36 symmetry allowed elements): 0.0161462119. ----------------------------------------------------------------------------- Largest T2 amplitudes for spin case AB: _ _ _ _ _ _ i j a b i j a b i j a b ----------------------------------------------------------------------------- [ 4 4 15 15]-0.05123 [ 5 5 19 19]-0.03602 [ 3 3 8 8]-0.03558 [ 5 5 18 18]-0.02950 [ 4 3 15 8]-0.02891 [ 3 4 8 15]-0.02891 [ 5 5 7 7]-0.02855 [ 3 3 19 19]-0.02577 [ 5 4 20 15]-0.02317 [ 4 5 15 20]-0.02317 [ 5 5 20 20]-0.02262 [ 5 4 18 15]-0.02159 [ 4 5 15 18]-0.02159 [ 5 3 7 19] 0.02157 [ 3 5 19 7] 0.02157 ----------------------------------------------------------------------------- Norm of T2AB vector ( 2762 symmetry allowed elements): 0.2155063338. ----------------------------------------------------------------------------- W(mnij) AB contribution = 0.0357173605 a.u. W(abef) AB contribution = 0.0387823886 a.u. W(mbej) AB contribution = -0.1017430219 a.u. After 6 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000011689 0.0000392310 3 6 T2 AA 0.0000000131-0.0000025778 5 3 18 7 T2 AB 0.0000000113 0.0000083709 5 5 6 6 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0231631 a.u. The AB contribution to the correlation energy is: -0.1804109 a.u. The total correlation energy is -0.226737058043 a.u. Convergence information after 6 iterations: Largest element of residual vector : 0.39230976E-04. Largest element of DIIS residual : 0.16593967E-04. W(mnij) AB contribution = 0.0357141813 a.u. W(abef) AB contribution = 0.0387793357 a.u. W(mbej) AB contribution = -0.1017322985 a.u. After 7 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000004235 0.0000145764 3 6 T2 AA 0.0000000048 0.0000010221 4 3 15 6 T2 AB 0.0000000026-0.0000015508 3 3 6 6 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0231635 a.u. The AB contribution to the correlation energy is: -0.1804094 a.u. The total correlation energy is -0.226736446999 a.u. Convergence information after 7 iterations: Largest element of residual vector : 0.14576443E-04. Largest element of DIIS residual : 0.38604169E-05. W(mnij) AB contribution = 0.0357149290 a.u. W(abef) AB contribution = 0.0387802073 a.u. W(mbej) AB contribution = -0.1017345525 a.u. After 8 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000609 0.0000020608 3 6 T2 AA 0.0000000019 0.0000004655 5 3 18 6 T2 AB 0.0000000010 0.0000010037 5 5 18 18 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0231635 a.u. The AB contribution to the correlation energy is: -0.1804096 a.u. The total correlation energy is -0.226736616108 a.u. Convergence information after 8 iterations: Largest element of residual vector : 0.20607955E-05. Largest element of DIIS residual : 0.67627172E-06. W(mnij) AB contribution = 0.0357146315 a.u. W(abef) AB contribution = 0.0387798975 a.u. W(mbej) AB contribution = -0.1017335314 a.u. After 9 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000110 0.0000003566 3 6 T2 AA 0.0000000004 0.0000001079 5 3 18 6 T2 AB 0.0000000002-0.0000002388 5 5 6 6 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0231636 a.u. The AB contribution to the correlation energy is: -0.1804094 a.u. The total correlation energy is -0.226736586613 a.u. Convergence information after 9 iterations: Largest element of residual vector : 0.35655244E-06. Largest element of DIIS residual : -0.14802384E-06. W(mnij) AB contribution = 0.0357146109 a.u. W(abef) AB contribution = 0.0387798745 a.u. W(mbej) AB contribution = -0.1017334261 a.u. After 10 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000022 0.0000000620 3 6 T2 AA 0.0000000001 0.0000000234 5 3 19 6 T2 AB 0.0000000001 0.0000000468 5 5 18 18 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0231636 a.u. The AB contribution to the correlation energy is: -0.1804093 a.u. The total correlation energy is -0.226736563469 a.u. Convergence information after 10 iterations: Largest element of residual vector : 0.62047430E-07. Largest element of DIIS residual : -0.50350839E-07. Largest T1 amplitudes for spin case AA: i a i a i a ----------------------------------------------------------------------------- [ 5 22 ] 0.00702 [ 3 6 ] 0.00685 [ 5 18 ]-0.00575 [ 5 20 ] 0.00500 [ 3 11 ]-0.00466 [ 2 8 ]-0.00421 [ 2 6 ]-0.00393 [ 3 7 ] 0.00296 [ 3 9 ] 0.00293 [ 4 16 ]-0.00290 [ 2 11 ] 0.00279 [ 4 15 ]-0.00271 [ 2 10 ] 0.00232 [ 5 19 ]-0.00183 [ 5 21 ] 0.00093 ----------------------------------------------------------------------------- Norm of T1AA vector ( 36 symmetry allowed elements): 0.0161795752. ----------------------------------------------------------------------------- Largest T2 amplitudes for spin case AB: _ _ _ _ _ _ i j a b i j a b i j a b ----------------------------------------------------------------------------- [ 4 4 15 15]-0.05123 [ 5 5 19 19]-0.03602 [ 3 3 8 8]-0.03557 [ 5 5 18 18]-0.02950 [ 4 3 15 8]-0.02891 [ 3 4 8 15]-0.02891 [ 5 5 7 7]-0.02855 [ 3 3 19 19]-0.02577 [ 5 4 20 15]-0.02317 [ 4 5 15 20]-0.02317 [ 5 5 20 20]-0.02262 [ 5 4 18 15]-0.02159 [ 4 5 15 18]-0.02159 [ 5 3 7 19] 0.02158 [ 3 5 19 7] 0.02158 ----------------------------------------------------------------------------- Norm of T2AB vector ( 2762 symmetry allowed elements): 0.2154992477. ----------------------------------------------------------------------------- W(mnij) AB contribution = 0.0357145881 a.u. W(abef) AB contribution = 0.0387798519 a.u. W(mbej) AB contribution = -0.1017333520 a.u. After 11 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000004-0.0000000105 3 6 T2 AA 0.0000000000 0.0000000031 5 3 18 6 T2 AB 0.0000000000-0.0000000096 3 3 18 18 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0231636 a.u. The AB contribution to the correlation energy is: -0.1804093 a.u. The total correlation energy is -0.226736558665 a.u. Convergence information after 11 iterations: Largest element of residual vector : -0.10493755E-07. Largest element of DIIS residual : -0.87058397E-08. W(mnij) AB contribution = 0.0357145885 a.u. W(abef) AB contribution = 0.0387798522 a.u. W(mbej) AB contribution = -0.1017333517 a.u. After 12 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000002 0.0000000034 3 6 T2 AA 0.0000000000 0.0000000007 5 3 18 6 T2 AB 0.0000000000 0.0000000028 3 3 6 6 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0231636 a.u. The AB contribution to the correlation energy is: -0.1804093 a.u. The total correlation energy is -0.226736557949 a.u. Convergence information after 12 iterations: Largest element of residual vector : 0.33728049E-08. Largest element of DIIS residual : 0.22843757E-08. W(mnij) AB contribution = 0.0357145879 a.u. W(abef) AB contribution = 0.0387798518 a.u. W(mbej) AB contribution = -0.1017333500 a.u. After 13 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000000 0.0000000006 3 6 T2 AA 0.0000000000 0.0000000001 3 2 8 6 T2 AB 0.0000000000-0.0000000006 3 3 18 18 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0231636 a.u. The AB contribution to the correlation energy is: -0.1804093 a.u. The total correlation energy is -0.226736557833 a.u. Convergence information after 13 iterations: Largest element of residual vector : 0.62239354E-09. Largest element of DIIS residual : -0.39600782E-09. W(mnij) AB contribution = 0.0357145880 a.u. W(abef) AB contribution = 0.0387798518 a.u. W(mbej) AB contribution = -0.1017333500 a.u. After 14 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000000 0.0000000005 3 6 T2 AA 0.0000000000 0.0000000000 5 2 19 6 T2 AB 0.0000000000 0.0000000001 5 5 6 6 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0231636 a.u. The AB contribution to the correlation energy is: -0.1804093 a.u. The total correlation energy is -0.226736557866 a.u. Convergence information after 14 iterations: Largest element of residual vector : 0.52645625E-09. Largest element of DIIS residual : 0.33324992E-09. W(mnij) AB contribution = 0.0357145880 a.u. W(abef) AB contribution = 0.0387798518 a.u. W(mbej) AB contribution = -0.1017333501 a.u. After 15 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000000 0.0000000001 3 6 T2 AA 0.0000000000 0.0000000000 5 3 18 7 T2 AB 0.0000000000 0.0000000000 5 3 6 18 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0231636 a.u. The AB contribution to the correlation energy is: -0.1804093 a.u. The total correlation energy is -0.226736557873 a.u. Convergence information after 15 iterations: Largest element of residual vector : 0.14874140E-09. Largest element of DIIS residual : 0.47329536E-10. Largest T1 amplitudes for spin case AA: i a i a i a ----------------------------------------------------------------------------- [ 5 22 ] 0.00702 [ 3 6 ] 0.00685 [ 5 18 ]-0.00575 [ 5 20 ] 0.00500 [ 3 11 ]-0.00466 [ 2 8 ]-0.00421 [ 2 6 ]-0.00393 [ 3 7 ] 0.00296 [ 3 9 ] 0.00293 [ 4 16 ]-0.00290 [ 2 11 ] 0.00279 [ 4 15 ]-0.00271 [ 2 10 ] 0.00232 [ 5 19 ]-0.00183 [ 5 21 ] 0.00093 ----------------------------------------------------------------------------- Norm of T1AA vector ( 36 symmetry allowed elements): 0.0161795656. ----------------------------------------------------------------------------- Largest T2 amplitudes for spin case AB: _ _ _ _ _ _ i j a b i j a b i j a b ----------------------------------------------------------------------------- [ 4 4 15 15]-0.05123 [ 5 5 19 19]-0.03602 [ 3 3 8 8]-0.03557 [ 5 5 18 18]-0.02950 [ 4 3 15 8]-0.02891 [ 3 4 8 15]-0.02891 [ 5 5 7 7]-0.02855 [ 3 3 19 19]-0.02577 [ 5 4 20 15]-0.02317 [ 4 5 15 20]-0.02317 [ 5 5 20 20]-0.02262 [ 5 4 18 15]-0.02159 [ 4 5 15 18]-0.02159 [ 5 3 7 19] 0.02158 [ 3 5 19 7] 0.02158 ----------------------------------------------------------------------------- Norm of T2AB vector ( 2762 symmetry allowed elements): 0.2154992472. ----------------------------------------------------------------------------- W(mnij) AB contribution = 0.0357145880 a.u. W(abef) AB contribution = 0.0387798518 a.u. W(mbej) AB contribution = -0.1017333502 a.u. After 16 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000000 0.0000000000 3 6 T2 AA 0.0000000000 0.0000000000 5 4 18 15 T2 AB 0.0000000000 0.0000000000 5 3 6 18 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0231636 a.u. The AB contribution to the correlation energy is: -0.1804093 a.u. The total correlation energy is -0.226736557881 a.u. Convergence information after 16 iterations: Largest element of residual vector : 0.41514306E-10. Largest element of DIIS residual : 0.14851034E-10. W(mnij) AB contribution = 0.0357145880 a.u. W(abef) AB contribution = 0.0387798518 a.u. W(mbej) AB contribution = -0.1017333502 a.u. After 17 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000000 0.0000000000 3 6 T2 AA 0.0000000000 0.0000000000 5 4 18 15 T2 AB 0.0000000000 0.0000000000 5 5 6 6 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0231636 a.u. The AB contribution to the correlation energy is: -0.1804093 a.u. The total correlation energy is -0.226736557883 a.u. Convergence information after 17 iterations: Largest element of residual vector : 0.62758869E-11. Largest element of DIIS residual : 0.26416846E-11. W(mnij) AB contribution = 0.0357145880 a.u. W(abef) AB contribution = 0.0387798518 a.u. W(mbej) AB contribution = -0.1017333502 a.u. After 18 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000000 0.0000000000 5 18 T2 AA 0.0000000000 0.0000000000 5 3 19 6 T2 AB 0.0000000000 0.0000000000 5 5 6 6 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0231636 a.u. The AB contribution to the correlation energy is: -0.1804093 a.u. The total correlation energy is -0.226736557883 a.u. Convergence information after 18 iterations: Largest element of residual vector : 0.13601828E-11. Largest element of DIIS residual : -0.79723540E-12. W(mnij) AB contribution = 0.0357145880 a.u. W(abef) AB contribution = 0.0387798518 a.u. W(mbej) AB contribution = -0.1017333502 a.u. After 19 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000000 0.0000000000 3 6 T2 AA 0.0000000000 0.0000000000 5 3 18 6 T2 AB 0.0000000000 0.0000000000 3 3 6 6 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0231636 a.u. The AB contribution to the correlation energy is: -0.1804093 a.u. The total correlation energy is -0.226736557883 a.u. Convergence information after 19 iterations: Largest element of residual vector : 0.57505736E-12. Largest element of DIIS residual : 0.36511429E-12. Amplitude equations converged in 19iterations. The AA contribution to the correlation energy is: -0.0231636 a.u. The AB contribution to the correlation energy is: -0.1804093 a.u. The total correlation energy is -0.226736557883 a.u. The CC iterations have converged. Summary of iterative solution of CC equations ----------------------------------------------------------- Correlation Total Iteration Energy Energy ----------------------------------------------------------- 0 -0.216909667444 -76.231304311340 DIIS 1 -0.222269078576 -76.236663722472 DIIS 2 -0.225560750654 -76.239955394550 DIIS 3 -0.226450671757 -76.240845315653 DIIS 4 -0.226718257047 -76.241112900943 DIIS 5 -0.226734732778 -76.241129376674 DIIS 6 -0.226737058043 -76.241131701939 DIIS 7 -0.226736446999 -76.241131090895 DIIS 8 -0.226736616108 -76.241131260004 DIIS 9 -0.226736586613 -76.241131230509 DIIS 10 -0.226736563469 -76.241131207365 DIIS 11 -0.226736558665 -76.241131202562 DIIS 12 -0.226736557949 -76.241131201845 DIIS 13 -0.226736557833 -76.241131201730 DIIS 14 -0.226736557866 -76.241131201762 DIIS 15 -0.226736557873 -76.241131201769 DIIS 16 -0.226736557881 -76.241131201777 DIIS 17 -0.226736557883 -76.241131201779 DIIS 18 -0.226736557883 -76.241131201779 DIIS 19 -0.226736557883 -76.241131201780 DIIS ----------------------------------------------------------- A miracle has come to pass. The CC iterations have converged. @CHECKOUT-I, Total execution time : 0.1400 seconds. in runit xvcc 0 GETMEM: Allocated 24 MB of memory in. there are 1 more gradients @CHECKOUT-I, Total execution time : 0.0000 seconds. in runit xsymcor 0 JODA beginning optimization cycle # 1. 1 O 8 15.99491 2 H 1 1.00783 3 H 1 1.00783 Rotational constants (in cm-1): 9.5270441195 14.6119284476 27.3769230540 Rotational constants (in MHz): 285613.6374182061 438054.6559139668 820739.6204653941 ******************************************************************************** The full molecular point group is C2v . The largest Abelian subgroup of the full molecular point group is C2v . The computational point group is C2v . ******************************************************************************** There are 25 basis functions. in runit xjoda 0 One- and two-electron integrals over symmetry-adapted AOs are calculated. Spherical harmonics are used. Integrals less than 0.10E-13 are neglected. Basis function not normalized: Center (as ordered in MOL file): 1 Angular Momentum type : s Offset within angular momentum : 1 : 1.2653122098 Basis function not normalized: Center (as ordered in MOL file): 1 Angular Momentum type : p Offset within angular momentum : 1 : 1.4399227038 Basis function not normalized: Center (as ordered in MOL file): 2 Angular Momentum type : s Offset within angular momentum : 1 : 1.7013118403 Nuclear repulsion energy : 9.1945627311 a.u. required memory for a1 array 4002504 words required memory for a2 array 2008856 words GETMEM: Allocated 30 MB of memory in. @MOLECU-I, One electron integrals required 0.00000 seconds. @TWOEL-I, 3047 integrals of symmetry type I I I I @TWOEL-I, 5200 integrals of symmetry type I J I J @TWOEL-I, 3309 integrals of symmetry type I I J J @TWOEL-I, 1891 integrals of symmetry type I J K L @TWOEL-I, Total number of 2-e integrals 13447. @MOLECU-I, Two electron integrals required 0.07000 seconds. @CHECKOUT-I, Total execution time : 0.0800 seconds. in runit xvmol 0 GETMEM: Allocated 24 MB of memory in. @CHECKOUT-I, Total execution time : 0.0000 seconds. in runit xvmol2ja 0 There are 25 functions in the AO basis. There are 4 irreducible representations. Irrep # of functions 1 12 2 4 3 7 4 2 Parameters for SCF calculation: SCF reference function: RHF Maximum number of iterations: 150 Full symmetry point group: C2v Computational point group: C2v Initial density matrix: MOREAD SCF convergence tolerance: 10**(-12) DIIS convergence acceleration: ON Latest start for DIIS: 8 DIIS order: 6 Memory information: 73338 words required. Fock matrices are constructed from AO integral file. GETMEM: Allocated 0 MB of memory in. Initialization and symmetry analysis required 0.000 seconds. @INITGES-I, Occupancies from core Hamiltonian: Alpha population by irrep: 3 1 1 0 Beta population by irrep: 3 1 1 0 -------------------------------------------------------------------- Iteration Total Energy Largest Density Difference -------------------------------------------------------------------- processed 3047 ao basis integrals from 6 buffers. processed 3309 ao basis integrals from 6 buffers. processed 5200 ao basis integrals from 9 buffers. 0 9.1945627311 0.0000000000D+00 current occupation vector 3 1 1 0 3 1 1 0 processed 3047 ao basis integrals from 6 buffers. processed 3309 ao basis integrals from 6 buffers. processed 5200 ao basis integrals from 9 buffers. 1 -67.9397113973 0.2682262943D+01 largest error matrix element: 0.3962611956D+01 norm of error vector: 0.1043308828D+02 current occupation vector 3 1 1 0 3 1 1 0 processed 3047 ao basis integrals from 6 buffers. processed 3309 ao basis integrals from 6 buffers. processed 5200 ao basis integrals from 9 buffers. 2 -69.7641328932 0.5476663262D+01 largest error matrix element: -0.1518360590D+01 norm of error vector: 0.5245954287D+01 current occupation vector 3 0 2 0 3 0 2 0 processed 3047 ao basis integrals from 6 buffers. processed 3309 ao basis integrals from 6 buffers. processed 5200 ao basis integrals from 9 buffers. 3 -73.1861300760 0.5471806313D+01 largest error matrix element: 0.1414709806D+01 norm of error vector: 0.5227509749D+01 current occupation vector 3 1 1 0 3 1 1 0 processed 3047 ao basis integrals from 6 buffers. processed 3309 ao basis integrals from 6 buffers. processed 5200 ao basis integrals from 9 buffers. 4 -73.3962747207 0.3037237069D+01 largest error matrix element: 0.1140666604D+01 norm of error vector: 0.3941395617D+01 current occupation vector 4 0 1 0 4 0 1 0 processed 3047 ao basis integrals from 6 buffers. processed 3309 ao basis integrals from 6 buffers. processed 5200 ao basis integrals from 9 buffers. 5 -74.6550418134 0.2924718965D+01 largest error matrix element: -0.1139610990D+01 norm of error vector: 0.3874911032D+01 current occupation vector 3 1 1 0 3 1 1 0 processed 3047 ao basis integrals from 6 buffers. processed 3309 ao basis integrals from 6 buffers. processed 5200 ao basis integrals from 9 buffers. 6 -75.5047104841 0.1084539818D+01 largest error matrix element: 0.7764321734D+00 norm of error vector: 0.2376134082D+01 current occupation vector 3 1 1 0 3 1 1 0 processed 3047 ao basis integrals from 6 buffers. processed 3309 ao basis integrals from 6 buffers. processed 5200 ao basis integrals from 9 buffers. 7 -75.8351852932 0.5873374061D+00 largest error matrix element: 0.4514813918D+00 norm of error vector: 0.1510003677D+01 current occupation vector 3 1 1 0 3 1 1 0 processed 3047 ao basis integrals from 6 buffers. processed 3309 ao basis integrals from 6 buffers. processed 5200 ao basis integrals from 9 buffers. 8 -75.9526734090 0.3695447181D+00 largest error matrix element: 0.2804981317D+00 norm of error vector: 0.8612188985D+00 current occupation vector 3 1 1 0 3 1 1 0 processed 3047 ao basis integrals from 6 buffers. processed 3309 ao basis integrals from 6 buffers. processed 5200 ao basis integrals from 9 buffers. 9 -76.0143890596 0.1349449059D+00 largest error matrix element: -0.2075039029D-02 norm of error vector: 0.6266526421D-02 current occupation vector 3 1 1 0 3 1 1 0 processed 3047 ao basis integrals from 6 buffers. processed 3309 ao basis integrals from 6 buffers. processed 5200 ao basis integrals from 9 buffers. 10 -76.0143982819 0.2050124211D-02 largest error matrix element: -0.1098409052D-02 norm of error vector: 0.2673848323D-02 current occupation vector 3 1 1 0 3 1 1 0 processed 3047 ao basis integrals from 6 buffers. processed 3309 ao basis integrals from 6 buffers. processed 5200 ao basis integrals from 9 buffers. 11 -76.0143995276 0.8578341924D-03 largest error matrix element: -0.1090260188D-03 norm of error vector: 0.2968693418D-03 current occupation vector 3 1 1 0 3 1 1 0 processed 3047 ao basis integrals from 6 buffers. processed 3309 ao basis integrals from 6 buffers. processed 5200 ao basis integrals from 9 buffers. 12 -76.0143995547 0.1295983942D-03 largest error matrix element: -0.1591614425D-04 norm of error vector: 0.3873296415D-04 current occupation vector 3 1 1 0 3 1 1 0 processed 3047 ao basis integrals from 6 buffers. processed 3309 ao basis integrals from 6 buffers. processed 5200 ao basis integrals from 9 buffers. 13 -76.0143995550 0.1617457949D-04 largest error matrix element: -0.2445998427D-05 norm of error vector: 0.6184409525D-05 current occupation vector 3 1 1 0 3 1 1 0 processed 3047 ao basis integrals from 6 buffers. processed 3309 ao basis integrals from 6 buffers. processed 5200 ao basis integrals from 9 buffers. 14 -76.0143995550 0.2725540012D-05 largest error matrix element: 0.4273620314D-06 norm of error vector: 0.1024195054D-05 current occupation vector 3 1 1 0 3 1 1 0 processed 3047 ao basis integrals from 6 buffers. processed 3309 ao basis integrals from 6 buffers. processed 5200 ao basis integrals from 9 buffers. 15 -76.0143995550 0.4346670069D-06 largest error matrix element: 0.9105407212D-07 norm of error vector: 0.2774835344D-06 current occupation vector 3 1 1 0 3 1 1 0 processed 3047 ao basis integrals from 6 buffers. processed 3309 ao basis integrals from 6 buffers. processed 5200 ao basis integrals from 9 buffers. 16 -76.0143995550 0.9173221549D-07 largest error matrix element: 0.1403690311D-07 norm of error vector: 0.4848213818D-07 current occupation vector 3 1 1 0 3 1 1 0 processed 3047 ao basis integrals from 6 buffers. processed 3309 ao basis integrals from 6 buffers. processed 5200 ao basis integrals from 9 buffers. 17 -76.0143995550 0.2513007424D-07 largest error matrix element: -0.2274382452D-08 norm of error vector: 0.7797676046D-08 current occupation vector 3 1 1 0 3 1 1 0 processed 3047 ao basis integrals from 6 buffers. processed 3309 ao basis integrals from 6 buffers. processed 5200 ao basis integrals from 9 buffers. 18 -76.0143995550 0.2338267469D-08 largest error matrix element: 0.1219975145D-08 norm of error vector: 0.3660792299D-08 current occupation vector 3 1 1 0 3 1 1 0 processed 3047 ao basis integrals from 6 buffers. processed 3309 ao basis integrals from 6 buffers. processed 5200 ao basis integrals from 9 buffers. 19 -76.0143995550 0.8869917023D-09 largest error matrix element: -0.1376282517D-09 norm of error vector: 0.3664923312D-09 current occupation vector 3 1 1 0 3 1 1 0 processed 3047 ao basis integrals from 6 buffers. processed 3309 ao basis integrals from 6 buffers. processed 5200 ao basis integrals from 9 buffers. 20 -76.0143995550 0.9054362815D-10 largest error matrix element: -0.1974282993D-10 norm of error vector: 0.6793860271D-10 current occupation vector 3 1 1 0 3 1 1 0 processed 3047 ao basis integrals from 6 buffers. processed 3309 ao basis integrals from 6 buffers. processed 5200 ao basis integrals from 9 buffers. 21 -76.0143995550 0.2581046488D-10 largest error matrix element: 0.6700285153D-11 norm of error vector: 0.1743036084D-10 current occupation vector 3 1 1 0 3 1 1 0 processed 3047 ao basis integrals from 6 buffers. processed 3309 ao basis integrals from 6 buffers. processed 5200 ao basis integrals from 9 buffers. 22 -76.0143995550 0.7551959058D-11 largest error matrix element: -0.1244562187D-11 norm of error vector: 0.2806725847D-11 current occupation vector 3 1 1 0 3 1 1 0 processed 3047 ao basis integrals from 6 buffers. processed 3309 ao basis integrals from 6 buffers. processed 5200 ao basis integrals from 9 buffers. 23 -76.0143995550 0.1543321027D-11 largest error matrix element: 0.2030957419D-12 norm of error vector: 0.5004504264D-12 current occupation vector 3 1 1 0 3 1 1 0 SCF has converged. processed 3047 ao basis integrals from 6 buffers. processed 3309 ao basis integrals from 6 buffers. processed 5200 ao basis integrals from 9 buffers. E(SCF)= -76.0143995550 0.1877387135D-12 Eigenvector printing suppressed. @PUTMOS-I, Writing converged MOs to NEWMOS. @PUTMOS-I, Symmetry 1 Full 3 Partial 0 @PUTMOS-I, Symmetry 2 Full 1 Partial 0 @PUTMOS-I, Symmetry 3 Full 1 Partial 3 @PUTMOS-I, Symmetry 4 Full 0 Partial 2 @PUTMOS-I, NEWMOS already exists and will be deleted. @PRJDEN-I, Analyzing reference function density. Trace of projected alpha density matrix = 1.000000000 Alpha part of wavefunction is symmetric. ORBITAL EIGENVALUES (ALPHA) (1H = 27.2116089 eV) MO # E(hartree) E(eV) FULLSYM COMPSYM ---- -------------------- -------------------- ------- --------- 1 1 -20.5513042293 -559.2340527985 A1 A1 (1) 2 2 -1.3333612554 -36.2829049862 A1 A1 (1) 3 17 -0.6992096881 -19.0266205626 B2 B2 (3) 4 3 -0.5664109321 -15.4129527524 A1 A1 (1) 5 13 -0.4932864502 -13.4231179531 B1 B1 (2) +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ 6 4 0.1925278143 5.2389915828 A1 A1 (1) 7 18 0.2567468142 6.9864938902 B2 B2 (3) 8 19 0.7963028802 21.6686825318 B2 B2 (3) 9 5 0.8740007002 23.7829652214 A1 A1 (1) 10 6 1.1708798589 31.8615247732 A1 A1 (1) 11 14 1.2030470210 32.7368450064 B1 B1 (2) 12 20 1.2695482126 34.5464494252 B2 B2 (3) 13 7 1.5688432429 42.6907487302 A1 A1 (1) 14 24 1.5997485858 43.5317328348 A2 A2 (4) 15 15 1.8102272379 49.2591955939 B1 B1 (2) 16 8 2.0353737049 55.3857931960 A1 A1 (1) 17 21 2.0624680830 56.1230748146 B2 B2 (3) 18 22 2.5670348844 69.8531492733 B2 B2 (3) 19 9 2.6202228191 71.3004785486 A1 A1 (1) 20 16 3.3322966285 90.6771525499 B1 B1 (2) 21 25 3.3897902289 92.2416459157 A2 A2 (4) 22 10 3.5752406473 97.2880501690 A1 A1 (1) 23 11 3.9606969119 107.7769352866 A1 A1 (1) 24 23 4.2371138199 115.2986840750 B2 B2 (3) 25 12 26.0985392532 710.1832426724 A1 A1 (1) VSCF finished. @CHECKOUT-I, Total execution time : 0.0300 seconds. in runit xvscf 0 GETMEM: Allocated 24 MB of memory in. Full RHF integral transformation Transformation of IIII integrals : 1 pass through the AO integral file was required. 3047 AO integrals were read. 3548 MO integrals were written to HF2. Transformation of IIJJ integrals : 1 pass through the AO integral file was required. 3309 AO integrals were read. 3592 MO integrals were written to HF2. Transformation of IJIJ integrals : 1 pass through the AO integral file was required. 5200 AO integrals were read. 5593 MO integrals were written to HF2. Transformation of IJKL integrals : 1 pass through the AO integral file was required. 1891 AO integrals were read. 2016 MO integrals were written to HF2. Summary of active molecular orbitals: ------------------------------------------------------------------------ Index Eigenvalue Symmetry Index Eigenvalue Symmetry ------------------------------------------------------------------------ 1 -20.5513042 1 14 26.0985393 1 2 -1.3333613 1 15 1.2030470 2 3 -0.5664109 1 16 1.8102272 2 4 -0.4932865 2 17 3.3322966 2 5 -0.6992097 3 18 0.2567468 3 6 0.1925278 1 19 0.7963029 3 7 0.8740007 1 20 1.2695482 3 8 1.1708799 1 21 2.0624681 3 9 1.5688432 1 22 2.5670349 3 10 2.0353737 1 23 4.2371138 3 11 2.6202228 1 24 1.5997486 4 12 3.5752406 1 25 3.3897902 4 13 3.9606969 1 ------------------------------------------------------------------------ @CHECKOUT-I, Total execution time : 0.0100 seconds. in runit xvtran 0 GETMEM: Allocated 24 MB of memory in. Processing integrals for CCSD calculation. @GMOIAA-I, Processing MO integrals for spin case AA. @GMOIAA-I, Generation of integral list completed. TYPE NUMBER ---- -------- PPPP 6126 PPPH 5760 PPHH 1431 PHPH 933 PHHH 450 HHHH 49 TOTAL 14749 compressed abcd list will be used compressed abcd list will be used @FORMT2-I, Second-order MBPT correlation energies: ---------------------------------------------- E(SCF) = -76.014399555008 a.u. E2(AA) = -0.025974977539 a.u. E2(AB) = -0.164966431606 a.u. E2(TOT) = -0.216916386684 a.u. Total MBPT(2) energy = -76.231315941692 a.u. ---------------------------------------------- Largest T2 amplitudes for spin case AB: _ _ _ _ _ _ i j a b i j a b i j a b ----------------------------------------------------------------------------- [ 4 4 15 15]-0.04705 [ 3 3 8 8]-0.03287 [ 5 5 19 19]-0.03009 [ 4 3 15 8]-0.02957 [ 3 4 8 15]-0.02957 [ 5 5 18 18]-0.02640 [ 5 4 20 15]-0.02370 [ 4 5 15 20]-0.02370 [ 5 5 7 7]-0.02366 [ 5 4 18 15]-0.02292 [ 4 5 15 18]-0.02292 [ 5 5 20 20]-0.02200 [ 3 3 19 19]-0.02189 [ 5 3 18 8]-0.01885 [ 3 5 8 18]-0.01885 ----------------------------------------------------------------------------- Norm of T2AB vector ( 2762 symmetry allowed elements): 0.1934857763. ----------------------------------------------------------------------------- @CHECKOUT-I, Total execution time : 0.0100 seconds. in runit xintprc 0 GETMEM: Allocated 24 MB of memory in. CCSD energy will be calculated. Correlation energies computed from initial T amplitudes: Initial T amplitudes: Largest T2 amplitudes for spin case AB: _ _ _ _ _ _ i j a b i j a b i j a b ----------------------------------------------------------------------------- [ 4 4 15 15]-0.04705 [ 3 3 8 8]-0.03287 [ 5 5 19 19]-0.03009 [ 4 3 15 8]-0.02957 [ 3 4 8 15]-0.02957 [ 5 5 18 18]-0.02640 [ 5 4 20 15]-0.02370 [ 4 5 15 20]-0.02370 [ 5 5 7 7]-0.02366 [ 5 4 18 15]-0.02292 [ 4 5 15 18]-0.02292 [ 5 5 20 20]-0.02200 [ 3 3 19 19]-0.02189 [ 5 3 18 8]-0.01885 [ 3 5 8 18]-0.01885 ----------------------------------------------------------------------------- Norm of T2AB vector ( 2762 symmetry allowed elements): 0.1934857763. ----------------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0259750 a.u. The AB contribution to the correlation energy is: -0.1649664 a.u. The total correlation energy is -0.216916386684 a.u. W(mnij) AB contribution = 0.0284182485 a.u. W(abef) AB contribution = 0.0309343652 a.u. W(mbej) AB contribution = -0.0749279107 a.u. After 1 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0003404930 0.0057957261 5 22 T2 AA 0.0000205339 0.0034555692 4 3 15 8 T2 AB 0.0000083969-0.0036586435 5 5 19 19 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0239087 a.u. The AB contribution to the correlation energy is: -0.1744573 a.u. The total correlation energy is -0.222274630473 a.u. Convergence information after 1 iterations: Largest element of residual vector : 0.57957261E-02. Largest element of DIIS residual : 0.57957261E-02. W(mnij) AB contribution = 0.0324094747 a.u. W(abef) AB contribution = 0.0353312247 a.u. W(mbej) AB contribution = -0.0904911159 a.u. After 2 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000653845-0.0009018930 2 6 T2 AA 0.0000034338 0.0005501233 4 3 15 8 T2 AB 0.0000032704-0.0017734318 5 5 18 18 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0235225 a.u. The AB contribution to the correlation energy is: -0.1785213 a.u. The total correlation energy is -0.225566284123 a.u. Convergence information after 2 iterations: Largest element of residual vector : -0.17734318E-02. Largest element of DIIS residual : -0.21109556E-02. W(mnij) AB contribution = 0.0350867525 a.u. W(abef) AB contribution = 0.0381356322 a.u. W(mbej) AB contribution = -0.0994290175 a.u. After 3 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000320031 0.0007929788 3 6 T2 AA 0.0000015479 0.0002731270 5 4 18 15 T2 AB 0.0000007370-0.0003440920 5 5 19 18 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0232566 a.u. The AB contribution to the correlation energy is: -0.1799425 a.u. The total correlation energy is -0.226455752725 a.u. Convergence information after 3 iterations: Largest element of residual vector : 0.79297878E-03. Largest element of DIIS residual : 0.68518462E-03. W(mnij) AB contribution = 0.0356385725 a.u. W(abef) AB contribution = 0.0387062330 a.u. W(mbej) AB contribution = -0.1014732411 a.u. After 4 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000061165 0.0001593435 3 6 T2 AA 0.0000002305-0.0000337336 5 3 18 7 T2 AB 0.0000001750-0.0001273335 5 5 18 18 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0231804 a.u. The AB contribution to the correlation energy is: -0.1803627 a.u. The total correlation energy is -0.226723380096 a.u. Convergence information after 4 iterations: Largest element of residual vector : 0.15934352E-03. Largest element of DIIS residual : 0.93086585E-04. W(mnij) AB contribution = 0.0357063112 a.u. W(abef) AB contribution = 0.0387708271 a.u. W(mbej) AB contribution = -0.1017027692 a.u. After 5 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000032747 0.0001119337 3 6 T2 AA 0.0000000491-0.0000099476 5 3 18 7 T2 AB 0.0000000363 0.0000220213 5 5 6 6 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0231668 a.u. The AB contribution to the correlation energy is: -0.1804062 a.u. The total correlation energy is -0.226739843978 a.u. Convergence information after 5 iterations: Largest element of residual vector : 0.11193368E-03. Largest element of DIIS residual : 0.75681350E-04. Largest T1 amplitudes for spin case AA: i a i a i a ----------------------------------------------------------------------------- [ 5 22 ] 0.00702 [ 3 6 ] 0.00674 [ 5 18 ]-0.00577 [ 5 20 ] 0.00501 [ 3 11 ]-0.00466 [ 2 8 ]-0.00421 [ 2 6 ]-0.00393 [ 3 7 ] 0.00294 [ 3 9 ] 0.00292 [ 4 16 ]-0.00291 [ 2 11 ] 0.00280 [ 4 15 ]-0.00271 [ 2 10 ] 0.00232 [ 5 19 ]-0.00185 [ 5 21 ] 0.00090 ----------------------------------------------------------------------------- Norm of T1AA vector ( 36 symmetry allowed elements): 0.0161461186. ----------------------------------------------------------------------------- Largest T2 amplitudes for spin case AB: _ _ _ _ _ _ i j a b i j a b i j a b ----------------------------------------------------------------------------- [ 4 4 15 15]-0.05123 [ 5 5 19 19]-0.03603 [ 3 3 8 8]-0.03550 [ 5 5 18 18]-0.02952 [ 4 3 15 8]-0.02888 [ 3 4 8 15]-0.02888 [ 5 5 7 7]-0.02849 [ 3 3 19 19]-0.02579 [ 5 4 20 15]-0.02318 [ 4 5 15 20]-0.02318 [ 5 5 20 20]-0.02264 [ 5 4 18 15]-0.02160 [ 4 5 15 18]-0.02160 [ 5 3 7 19] 0.02156 [ 3 5 19 7] 0.02156 ----------------------------------------------------------------------------- Norm of T2AB vector ( 2762 symmetry allowed elements): 0.2155012676. ----------------------------------------------------------------------------- W(mnij) AB contribution = 0.0357158394 a.u. W(abef) AB contribution = 0.0387812140 a.u. W(mbej) AB contribution = -0.1017373191 a.u. After 6 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000011645 0.0000390851 3 6 T2 AA 0.0000000130-0.0000025774 5 3 18 7 T2 AB 0.0000000113 0.0000083637 5 5 6 6 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0231646 a.u. The AB contribution to the correlation energy is: -0.1804130 a.u. The total correlation energy is -0.226742169722 a.u. Convergence information after 6 iterations: Largest element of residual vector : 0.39085113E-04. Largest element of DIIS residual : 0.16568186E-04. W(mnij) AB contribution = 0.0357126741 a.u. W(abef) AB contribution = 0.0387781737 a.u. W(mbej) AB contribution = -0.1017266436 a.u. After 7 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000004228 0.0000145498 3 6 T2 AA 0.0000000048 0.0000010171 4 3 15 6 T2 AB 0.0000000026-0.0000015543 3 3 6 6 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0231650 a.u. The AB contribution to the correlation energy is: -0.1804116 a.u. The total correlation energy is -0.226741561336 a.u. Convergence information after 7 iterations: Largest element of residual vector : 0.14549840E-04. Largest element of DIIS residual : 0.38606839E-05. W(mnij) AB contribution = 0.0357134209 a.u. W(abef) AB contribution = 0.0387790441 a.u. W(mbej) AB contribution = -0.1017288954 a.u. After 8 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000609 0.0000020602 3 6 T2 AA 0.0000000019 0.0000004643 5 3 18 6 T2 AB 0.0000000010 0.0000010032 5 5 18 18 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0231650 a.u. The AB contribution to the correlation energy is: -0.1804117 a.u. The total correlation energy is -0.226741730201 a.u. Convergence information after 8 iterations: Largest element of residual vector : 0.20602260E-05. Largest element of DIIS residual : 0.67671073E-06. W(mnij) AB contribution = 0.0357131241 a.u. W(abef) AB contribution = 0.0387787350 a.u. W(mbej) AB contribution = -0.1017278767 a.u. After 9 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000110 0.0000003569 3 6 T2 AA 0.0000000004 0.0000001077 5 3 18 6 T2 AB 0.0000000002-0.0000002382 5 5 6 6 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0231651 a.u. The AB contribution to the correlation energy is: -0.1804115 a.u. The total correlation energy is -0.226741700903 a.u. Convergence information after 9 iterations: Largest element of residual vector : 0.35692072E-06. Largest element of DIIS residual : -0.14797294E-06. W(mnij) AB contribution = 0.0357131037 a.u. W(abef) AB contribution = 0.0387787122 a.u. W(mbej) AB contribution = -0.1017277719 a.u. After 10 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000022 0.0000000621 3 6 T2 AA 0.0000000001 0.0000000234 5 3 19 6 T2 AB 0.0000000001 0.0000000469 5 5 18 18 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0231651 a.u. The AB contribution to the correlation energy is: -0.1804115 a.u. The total correlation energy is -0.226741677840 a.u. Convergence information after 10 iterations: Largest element of residual vector : 0.62065806E-07. Largest element of DIIS residual : -0.50121796E-07. Largest T1 amplitudes for spin case AA: i a i a i a ----------------------------------------------------------------------------- [ 5 22 ] 0.00702 [ 3 6 ] 0.00684 [ 5 18 ]-0.00576 [ 5 20 ] 0.00501 [ 3 11 ]-0.00466 [ 2 8 ]-0.00421 [ 2 6 ]-0.00391 [ 3 7 ] 0.00296 [ 3 9 ] 0.00292 [ 4 16 ]-0.00291 [ 2 11 ] 0.00280 [ 4 15 ]-0.00271 [ 2 10 ] 0.00232 [ 5 19 ]-0.00184 [ 5 21 ] 0.00090 ----------------------------------------------------------------------------- Norm of T1AA vector ( 36 symmetry allowed elements): 0.0161792990. ----------------------------------------------------------------------------- Largest T2 amplitudes for spin case AB: _ _ _ _ _ _ i j a b i j a b i j a b ----------------------------------------------------------------------------- [ 4 4 15 15]-0.05122 [ 5 5 19 19]-0.03603 [ 3 3 8 8]-0.03550 [ 5 5 18 18]-0.02952 [ 4 3 15 8]-0.02887 [ 3 4 8 15]-0.02887 [ 5 5 7 7]-0.02848 [ 3 3 19 19]-0.02579 [ 5 4 20 15]-0.02318 [ 4 5 15 20]-0.02318 [ 5 5 20 20]-0.02264 [ 5 4 18 15]-0.02159 [ 4 5 15 18]-0.02159 [ 5 3 7 19] 0.02156 [ 3 5 19 7] 0.02156 ----------------------------------------------------------------------------- Norm of T2AB vector ( 2762 symmetry allowed elements): 0.2154942238. ----------------------------------------------------------------------------- W(mnij) AB contribution = 0.0357130809 a.u. W(abef) AB contribution = 0.0387786896 a.u. W(mbej) AB contribution = -0.1017276979 a.u. After 11 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000004-0.0000000105 3 6 T2 AA 0.0000000000 0.0000000031 5 3 18 6 T2 AB 0.0000000000-0.0000000095 3 3 18 18 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0231651 a.u. The AB contribution to the correlation energy is: -0.1804115 a.u. The total correlation energy is -0.226741673051 a.u. Convergence information after 11 iterations: Largest element of residual vector : -0.10457445E-07. Largest element of DIIS residual : -0.86897656E-08. W(mnij) AB contribution = 0.0357130812 a.u. W(abef) AB contribution = 0.0387786899 a.u. W(mbej) AB contribution = -0.1017276976 a.u. After 12 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000002 0.0000000034 3 6 T2 AA 0.0000000000 0.0000000007 5 3 18 6 T2 AB 0.0000000000 0.0000000028 3 3 6 6 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0231651 a.u. The AB contribution to the correlation energy is: -0.1804115 a.u. The total correlation energy is -0.226741672337 a.u. Convergence information after 12 iterations: Largest element of residual vector : 0.33737906E-08. Largest element of DIIS residual : 0.22877722E-08. W(mnij) AB contribution = 0.0357130807 a.u. W(abef) AB contribution = 0.0387786894 a.u. W(mbej) AB contribution = -0.1017276959 a.u. After 13 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000000 0.0000000006 3 6 T2 AA 0.0000000000 0.0000000001 3 2 8 6 T2 AB 0.0000000000-0.0000000006 3 3 18 18 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0231651 a.u. The AB contribution to the correlation energy is: -0.1804115 a.u. The total correlation energy is -0.226741672221 a.u. Convergence information after 13 iterations: Largest element of residual vector : 0.62264776E-09. Largest element of DIIS residual : -0.39539093E-09. W(mnij) AB contribution = 0.0357130807 a.u. W(abef) AB contribution = 0.0387786895 a.u. W(mbej) AB contribution = -0.1017276960 a.u. After 14 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000000 0.0000000005 3 6 T2 AA 0.0000000000 0.0000000000 5 2 19 6 T2 AB 0.0000000000 0.0000000001 5 5 6 6 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0231651 a.u. The AB contribution to the correlation energy is: -0.1804115 a.u. The total correlation energy is -0.226741672253 a.u. Convergence information after 14 iterations: Largest element of residual vector : 0.52680004E-09. Largest element of DIIS residual : 0.33373190E-09. W(mnij) AB contribution = 0.0357130808 a.u. W(abef) AB contribution = 0.0387786895 a.u. W(mbej) AB contribution = -0.1017276961 a.u. After 15 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000000 0.0000000001 3 6 T2 AA 0.0000000000 0.0000000000 5 3 18 7 T2 AB 0.0000000000 0.0000000000 5 3 6 18 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0231651 a.u. The AB contribution to the correlation energy is: -0.1804115 a.u. The total correlation energy is -0.226741672260 a.u. Convergence information after 15 iterations: Largest element of residual vector : 0.14905667E-09. Largest element of DIIS residual : 0.47342142E-10. Largest T1 amplitudes for spin case AA: i a i a i a ----------------------------------------------------------------------------- [ 5 22 ] 0.00702 [ 3 6 ] 0.00684 [ 5 18 ]-0.00576 [ 5 20 ] 0.00501 [ 3 11 ]-0.00466 [ 2 8 ]-0.00421 [ 2 6 ]-0.00391 [ 3 7 ] 0.00296 [ 3 9 ] 0.00292 [ 4 16 ]-0.00291 [ 2 11 ] 0.00280 [ 4 15 ]-0.00271 [ 2 10 ] 0.00232 [ 5 19 ]-0.00184 [ 5 21 ] 0.00090 ----------------------------------------------------------------------------- Norm of T1AA vector ( 36 symmetry allowed elements): 0.0161792895. ----------------------------------------------------------------------------- Largest T2 amplitudes for spin case AB: _ _ _ _ _ _ i j a b i j a b i j a b ----------------------------------------------------------------------------- [ 4 4 15 15]-0.05122 [ 5 5 19 19]-0.03603 [ 3 3 8 8]-0.03550 [ 5 5 18 18]-0.02952 [ 4 3 15 8]-0.02887 [ 3 4 8 15]-0.02887 [ 5 5 7 7]-0.02848 [ 3 3 19 19]-0.02579 [ 5 4 20 15]-0.02318 [ 4 5 15 20]-0.02318 [ 5 5 20 20]-0.02264 [ 5 4 18 15]-0.02159 [ 4 5 15 18]-0.02159 [ 5 3 7 19] 0.02156 [ 3 5 19 7] 0.02156 ----------------------------------------------------------------------------- Norm of T2AB vector ( 2762 symmetry allowed elements): 0.2154942233. ----------------------------------------------------------------------------- W(mnij) AB contribution = 0.0357130808 a.u. W(abef) AB contribution = 0.0387786895 a.u. W(mbej) AB contribution = -0.1017276961 a.u. After 16 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000000 0.0000000000 3 6 T2 AA 0.0000000000 0.0000000000 5 4 18 15 T2 AB 0.0000000000 0.0000000000 5 3 6 18 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0231651 a.u. The AB contribution to the correlation energy is: -0.1804115 a.u. The total correlation energy is -0.226741672268 a.u. Convergence information after 16 iterations: Largest element of residual vector : 0.41560160E-10. Largest element of DIIS residual : 0.14849201E-10. W(mnij) AB contribution = 0.0357130808 a.u. W(abef) AB contribution = 0.0387786895 a.u. W(mbej) AB contribution = -0.1017276962 a.u. After 17 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000000 0.0000000000 3 6 T2 AA 0.0000000000 0.0000000000 5 4 18 15 T2 AB 0.0000000000 0.0000000000 5 5 6 6 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0231651 a.u. The AB contribution to the correlation energy is: -0.1804115 a.u. The total correlation energy is -0.226741672270 a.u. Convergence information after 17 iterations: Largest element of residual vector : 0.62785176E-11. Largest element of DIIS residual : 0.26340609E-11. W(mnij) AB contribution = 0.0357130808 a.u. W(abef) AB contribution = 0.0387786895 a.u. W(mbej) AB contribution = -0.1017276962 a.u. After 18 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000000 0.0000000000 5 18 T2 AA 0.0000000000 0.0000000000 5 3 19 6 T2 AB 0.0000000000 0.0000000000 5 5 6 6 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0231651 a.u. The AB contribution to the correlation energy is: -0.1804115 a.u. The total correlation energy is -0.226741672270 a.u. Convergence information after 18 iterations: Largest element of residual vector : 0.13554626E-11. Largest element of DIIS residual : -0.79856542E-12. W(mnij) AB contribution = 0.0357130808 a.u. W(abef) AB contribution = 0.0387786895 a.u. W(mbej) AB contribution = -0.1017276962 a.u. After 19 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000000 0.0000000000 3 6 T2 AA 0.0000000000 0.0000000000 5 3 18 6 T2 AB 0.0000000000 0.0000000000 3 3 6 6 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0231651 a.u. The AB contribution to the correlation energy is: -0.1804115 a.u. The total correlation energy is -0.226741672270 a.u. Convergence information after 19 iterations: Largest element of residual vector : 0.57275018E-12. Largest element of DIIS residual : 0.36308021E-12. Amplitude equations converged in 19iterations. The AA contribution to the correlation energy is: -0.0231651 a.u. The AB contribution to the correlation energy is: -0.1804115 a.u. The total correlation energy is -0.226741672270 a.u. The CC iterations have converged. Summary of iterative solution of CC equations ----------------------------------------------------------- Correlation Total Iteration Energy Energy ----------------------------------------------------------- 0 -0.216916386684 -76.231315941692 DIIS 1 -0.222274630473 -76.236674185481 DIIS 2 -0.225566284123 -76.239965839131 DIIS 3 -0.226455752725 -76.240855307733 DIIS 4 -0.226723380096 -76.241122935104 DIIS 5 -0.226739843978 -76.241139398986 DIIS 6 -0.226742169722 -76.241141724730 DIIS 7 -0.226741561336 -76.241141116343 DIIS 8 -0.226741730201 -76.241141285209 DIIS 9 -0.226741700903 -76.241141255911 DIIS 10 -0.226741677840 -76.241141232847 DIIS 11 -0.226741673051 -76.241141228059 DIIS 12 -0.226741672337 -76.241141227344 DIIS 13 -0.226741672221 -76.241141227229 DIIS 14 -0.226741672253 -76.241141227261 DIIS 15 -0.226741672260 -76.241141227268 DIIS 16 -0.226741672268 -76.241141227276 DIIS 17 -0.226741672270 -76.241141227278 DIIS 18 -0.226741672270 -76.241141227278 DIIS 19 -0.226741672270 -76.241141227278 DIIS ----------------------------------------------------------- A miracle has come to pass. The CC iterations have converged. @CHECKOUT-I, Total execution time : 0.1300 seconds. in runit xvcc 0 GETMEM: Allocated 24 MB of memory in. there are 1 more gradients @CHECKOUT-I, Total execution time : 0.0000 seconds. in runit xsymcor 0 JODA beginning optimization cycle # 1. 1 O 8 15.99491 2 H 1 1.00783 3 H 1 1.00783 Rotational constants (in cm-1): 9.4965015622 14.5402049201 27.3769230540 Rotational constants (in MHz): 284697.9944571194 435904.4383511889 820739.6204653941 ******************************************************************************** The full molecular point group is C2v . The largest Abelian subgroup of the full molecular point group is C2v . The computational point group is C2v . ******************************************************************************** There are 25 basis functions. in runit xjoda 0 One- and two-electron integrals over symmetry-adapted AOs are calculated. Spherical harmonics are used. Integrals less than 0.10E-13 are neglected. Basis function not normalized: Center (as ordered in MOL file): 1 Angular Momentum type : s Offset within angular momentum : 1 : 1.2653122098 Basis function not normalized: Center (as ordered in MOL file): 1 Angular Momentum type : p Offset within angular momentum : 1 : 1.4399227038 Basis function not normalized: Center (as ordered in MOL file): 2 Angular Momentum type : s Offset within angular momentum : 1 : 1.7013118403 Nuclear repulsion energy : 9.1801089539 a.u. required memory for a1 array 4002504 words required memory for a2 array 2008856 words GETMEM: Allocated 30 MB of memory in. @MOLECU-I, One electron integrals required 0.01000 seconds. @TWOEL-I, 3047 integrals of symmetry type I I I I @TWOEL-I, 5200 integrals of symmetry type I J I J @TWOEL-I, 3309 integrals of symmetry type I I J J @TWOEL-I, 1891 integrals of symmetry type I J K L @TWOEL-I, Total number of 2-e integrals 13447. @MOLECU-I, Two electron integrals required 0.07000 seconds. @CHECKOUT-I, Total execution time : 0.0800 seconds. in runit xvmol 0 GETMEM: Allocated 24 MB of memory in. @CHECKOUT-I, Total execution time : 0.0100 seconds. in runit xvmol2ja 0 There are 25 functions in the AO basis. There are 4 irreducible representations. Irrep # of functions 1 12 2 4 3 7 4 2 Parameters for SCF calculation: SCF reference function: RHF Maximum number of iterations: 150 Full symmetry point group: C2v Computational point group: C2v Initial density matrix: MOREAD SCF convergence tolerance: 10**(-12) DIIS convergence acceleration: ON Latest start for DIIS: 8 DIIS order: 6 Memory information: 73338 words required. Fock matrices are constructed from AO integral file. GETMEM: Allocated 0 MB of memory in. Initialization and symmetry analysis required 0.010 seconds. @INITGES-I, Occupancies from core Hamiltonian: Alpha population by irrep: 3 1 1 0 Beta population by irrep: 3 1 1 0 -------------------------------------------------------------------- Iteration Total Energy Largest Density Difference -------------------------------------------------------------------- processed 3047 ao basis integrals from 6 buffers. processed 3309 ao basis integrals from 6 buffers. processed 5200 ao basis integrals from 9 buffers. 0 9.1801089539 0.0000000000D+00 current occupation vector 3 1 1 0 3 1 1 0 processed 3047 ao basis integrals from 6 buffers. processed 3309 ao basis integrals from 6 buffers. processed 5200 ao basis integrals from 9 buffers. 1 -67.9424597939 0.2682065439D+01 largest error matrix element: -0.3962008941D+01 norm of error vector: 0.1042709362D+02 current occupation vector 3 1 1 0 3 1 1 0 processed 3047 ao basis integrals from 6 buffers. processed 3309 ao basis integrals from 6 buffers. processed 5200 ao basis integrals from 9 buffers. 2 -69.7641160240 0.5457094878D+01 largest error matrix element: -0.1518643172D+01 norm of error vector: 0.5245980305D+01 current occupation vector 3 0 2 0 3 0 2 0 processed 3047 ao basis integrals from 6 buffers. processed 3309 ao basis integrals from 6 buffers. processed 5200 ao basis integrals from 9 buffers. 3 -73.1825409658 0.5452259438D+01 largest error matrix element: -0.1415991245D+01 norm of error vector: 0.5227827944D+01 current occupation vector 3 1 1 0 3 1 1 0 processed 3047 ao basis integrals from 6 buffers. processed 3309 ao basis integrals from 6 buffers. processed 5200 ao basis integrals from 9 buffers. 4 -73.3931189893 0.3036752088D+01 largest error matrix element: -0.1141942262D+01 norm of error vector: 0.3943651446D+01 current occupation vector 4 0 1 0 4 0 1 0 processed 3047 ao basis integrals from 6 buffers. processed 3309 ao basis integrals from 6 buffers. processed 5200 ao basis integrals from 9 buffers. 5 -74.6509736640 0.2924307249D+01 largest error matrix element: -0.1141349761D+01 norm of error vector: 0.3878730817D+01 current occupation vector 3 1 1 0 3 1 1 0 processed 3047 ao basis integrals from 6 buffers. processed 3309 ao basis integrals from 6 buffers. processed 5200 ao basis integrals from 9 buffers. 6 -75.5014353414 0.1085926113D+01 largest error matrix element: -0.7789332206D+00 norm of error vector: 0.2382052172D+01 current occupation vector 3 1 1 0 3 1 1 0 processed 3047 ao basis integrals from 6 buffers. processed 3309 ao basis integrals from 6 buffers. processed 5200 ao basis integrals from 9 buffers. 7 -75.8334333412 0.5890769786D+00 largest error matrix element: 0.4536055448D+00 norm of error vector: 0.1516511163D+01 current occupation vector 3 1 1 0 3 1 1 0 processed 3047 ao basis integrals from 6 buffers. processed 3309 ao basis integrals from 6 buffers. processed 5200 ao basis integrals from 9 buffers. 8 -75.9518485858 0.3712197062D+00 largest error matrix element: -0.2823186667D+00 norm of error vector: 0.8660709057D+00 current occupation vector 3 1 1 0 3 1 1 0 processed 3047 ao basis integrals from 6 buffers. processed 3309 ao basis integrals from 6 buffers. processed 5200 ao basis integrals from 9 buffers. 9 -76.0143169450 0.1356981287D+00 largest error matrix element: -0.2110817075D-02 norm of error vector: 0.6366354901D-02 current occupation vector 3 1 1 0 3 1 1 0 processed 3047 ao basis integrals from 6 buffers. processed 3309 ao basis integrals from 6 buffers. processed 5200 ao basis integrals from 9 buffers. 10 -76.0143264951 0.2081548502D-02 largest error matrix element: -0.1114698021D-02 norm of error vector: 0.2708236863D-02 current occupation vector 3 1 1 0 3 1 1 0 processed 3047 ao basis integrals from 6 buffers. processed 3309 ao basis integrals from 6 buffers. processed 5200 ao basis integrals from 9 buffers. 11 -76.0143277793 0.8721212501D-03 largest error matrix element: -0.1115603739D-03 norm of error vector: 0.3026343610D-03 current occupation vector 3 1 1 0 3 1 1 0 processed 3047 ao basis integrals from 6 buffers. processed 3309 ao basis integrals from 6 buffers. processed 5200 ao basis integrals from 9 buffers. 12 -76.0143278076 0.1325181087D-03 largest error matrix element: -0.1628940284D-04 norm of error vector: 0.3947949521D-04 current occupation vector 3 1 1 0 3 1 1 0 processed 3047 ao basis integrals from 6 buffers. processed 3309 ao basis integrals from 6 buffers. processed 5200 ao basis integrals from 9 buffers. 13 -76.0143278079 0.1656501612D-04 largest error matrix element: -0.2490724829D-05 norm of error vector: 0.6328724589D-05 current occupation vector 3 1 1 0 3 1 1 0 processed 3047 ao basis integrals from 6 buffers. processed 3309 ao basis integrals from 6 buffers. processed 5200 ao basis integrals from 9 buffers. 14 -76.0143278079 0.2796099723D-05 largest error matrix element: 0.4520830276D-06 norm of error vector: 0.1079168629D-05 current occupation vector 3 1 1 0 3 1 1 0 processed 3047 ao basis integrals from 6 buffers. processed 3309 ao basis integrals from 6 buffers. processed 5200 ao basis integrals from 9 buffers. 15 -76.0143278079 0.4630582315D-06 largest error matrix element: -0.9446327446D-07 norm of error vector: 0.2902131735D-06 current occupation vector 3 1 1 0 3 1 1 0 processed 3047 ao basis integrals from 6 buffers. processed 3309 ao basis integrals from 6 buffers. processed 5200 ao basis integrals from 9 buffers. 16 -76.0143278079 0.9481975427D-07 largest error matrix element: -0.1459849918D-07 norm of error vector: 0.5102681756D-07 current occupation vector 3 1 1 0 3 1 1 0 processed 3047 ao basis integrals from 6 buffers. processed 3309 ao basis integrals from 6 buffers. processed 5200 ao basis integrals from 9 buffers. 17 -76.0143278079 0.2629344897D-07 largest error matrix element: 0.2447767563D-08 norm of error vector: 0.8440313757D-08 current occupation vector 3 1 1 0 3 1 1 0 processed 3047 ao basis integrals from 6 buffers. processed 3309 ao basis integrals from 6 buffers. processed 5200 ao basis integrals from 9 buffers. 18 -76.0143278079 0.2497028584D-08 largest error matrix element: -0.1328752627D-08 norm of error vector: 0.3951603414D-08 current occupation vector 3 1 1 0 3 1 1 0 processed 3047 ao basis integrals from 6 buffers. processed 3309 ao basis integrals from 6 buffers. processed 5200 ao basis integrals from 9 buffers. 19 -76.0143278079 0.9652748600D-09 largest error matrix element: 0.1449101837D-09 norm of error vector: 0.3783862700D-09 current occupation vector 3 1 1 0 3 1 1 0 processed 3047 ao basis integrals from 6 buffers. processed 3309 ao basis integrals from 6 buffers. processed 5200 ao basis integrals from 9 buffers. 20 -76.0143278079 0.1001835281D-09 largest error matrix element: 0.2254504395D-10 norm of error vector: 0.7648185517D-10 current occupation vector 3 1 1 0 3 1 1 0 processed 3047 ao basis integrals from 6 buffers. processed 3309 ao basis integrals from 6 buffers. processed 5200 ao basis integrals from 9 buffers. 21 -76.0143278079 0.2818290046D-10 largest error matrix element: -0.7360879669D-11 norm of error vector: 0.1862825984D-10 current occupation vector 3 1 1 0 3 1 1 0 processed 3047 ao basis integrals from 6 buffers. processed 3309 ao basis integrals from 6 buffers. processed 5200 ao basis integrals from 9 buffers. 22 -76.0143278079 0.8216760605D-11 largest error matrix element: 0.1352864879D-11 norm of error vector: 0.2984897835D-11 current occupation vector 3 1 1 0 3 1 1 0 processed 3047 ao basis integrals from 6 buffers. processed 3309 ao basis integrals from 6 buffers. processed 5200 ao basis integrals from 9 buffers. 23 -76.0143278079 0.1636357716D-11 largest error matrix element: -0.2090485083D-12 norm of error vector: 0.5223961696D-12 current occupation vector 3 1 1 0 3 1 1 0 SCF has converged. processed 3047 ao basis integrals from 6 buffers. processed 3309 ao basis integrals from 6 buffers. processed 5200 ao basis integrals from 9 buffers. E(SCF)= -76.0143278079 0.1999511667D-12 Eigenvector printing suppressed. @PUTMOS-I, Writing converged MOs to NEWMOS. @PUTMOS-I, Symmetry 1 Full 3 Partial 0 @PUTMOS-I, Symmetry 2 Full 1 Partial 0 @PUTMOS-I, Symmetry 3 Full 1 Partial 3 @PUTMOS-I, Symmetry 4 Full 0 Partial 2 @PUTMOS-I, NEWMOS already exists and will be deleted. @PRJDEN-I, Analyzing reference function density. Trace of projected alpha density matrix = 1.000000000 Alpha part of wavefunction is symmetric. ORBITAL EIGENVALUES (ALPHA) (1H = 27.2116089 eV) MO # E(hartree) E(eV) FULLSYM COMPSYM ---- -------------------- -------------------- ------- --------- 1 1 -20.5514747389 -559.2386926402 A1 A1 (1) 2 2 -1.3324990941 -36.2594441911 A1 A1 (1) 3 17 -0.6986762030 -19.0121035748 B2 B2 (3) 4 3 -0.5658575959 -15.3978955858 A1 A1 (1) 5 13 -0.4931260375 -13.4187528654 B1 B1 (2) +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ 6 4 0.1922943519 5.2326386942 A1 A1 (1) 7 18 0.2565126782 6.9801226726 B2 B2 (3) 8 19 0.7957062102 21.6524461794 B2 B2 (3) 9 5 0.8718530947 23.7245254197 A1 A1 (1) 10 6 1.1710362715 31.8657810120 A1 A1 (1) 11 14 1.2030953081 32.7381589770 B1 B1 (2) 12 20 1.2695306849 34.5459724678 B2 B2 (3) 13 7 1.5705067831 42.7360163357 A1 A1 (1) 14 24 1.5989528800 43.5100803990 A2 A2 (4) 15 15 1.8106824998 49.2715840018 B1 B1 (2) 16 8 2.0360014644 55.4028755407 A1 A1 (1) 17 21 2.0598308379 56.0513111345 B2 B2 (3) 18 22 2.5637046894 69.7625293096 B2 B2 (3) 19 9 2.6163335754 71.1946459718 A1 A1 (1) 20 16 3.3301414578 90.6185068869 B1 B1 (2) 21 25 3.3887808853 92.2141800530 A2 A2 (4) 22 10 3.5723941762 97.2105931131 A1 A1 (1) 23 11 3.9600397905 107.7590539559 A1 A1 (1) 24 23 4.2346085869 115.2305126540 B2 B2 (3) 25 12 26.0968157023 710.1363420786 A1 A1 (1) VSCF finished. @CHECKOUT-I, Total execution time : 0.0400 seconds. in runit xvscf 0 GETMEM: Allocated 24 MB of memory in. Full RHF integral transformation Transformation of IIII integrals : 1 pass through the AO integral file was required. 3047 AO integrals were read. 3548 MO integrals were written to HF2. Transformation of IIJJ integrals : 1 pass through the AO integral file was required. 3309 AO integrals were read. 3592 MO integrals were written to HF2. Transformation of IJIJ integrals : 1 pass through the AO integral file was required. 5200 AO integrals were read. 5593 MO integrals were written to HF2. Transformation of IJKL integrals : 1 pass through the AO integral file was required. 1891 AO integrals were read. 2016 MO integrals were written to HF2. Summary of active molecular orbitals: ------------------------------------------------------------------------ Index Eigenvalue Symmetry Index Eigenvalue Symmetry ------------------------------------------------------------------------ 1 -20.5514747 1 14 26.0968157 1 2 -1.3324991 1 15 1.2030953 2 3 -0.5658576 1 16 1.8106825 2 4 -0.4931260 2 17 3.3301415 2 5 -0.6986762 3 18 0.2565127 3 6 0.1922944 1 19 0.7957062 3 7 0.8718531 1 20 1.2695307 3 8 1.1710363 1 21 2.0598308 3 9 1.5705068 1 22 2.5637047 3 10 2.0360015 1 23 4.2346086 3 11 2.6163336 1 24 1.5989529 4 12 3.5723942 1 25 3.3887809 4 13 3.9600398 1 ------------------------------------------------------------------------ @CHECKOUT-I, Total execution time : 0.0100 seconds. in runit xvtran 0 GETMEM: Allocated 24 MB of memory in. Processing integrals for CCSD calculation. @GMOIAA-I, Processing MO integrals for spin case AA. @GMOIAA-I, Generation of integral list completed. TYPE NUMBER ---- -------- PPPP 6126 PPPH 5760 PPHH 1431 PHPH 933 PHHH 450 HHHH 49 TOTAL 14749 compressed abcd list will be used compressed abcd list will be used @FORMT2-I, Second-order MBPT correlation energies: ---------------------------------------------- E(SCF) = -76.014327807884 a.u. E2(AA) = -0.025980394932 a.u. E2(AB) = -0.165038334387 a.u. E2(TOT) = -0.216999124252 a.u. Total MBPT(2) energy = -76.231326932135 a.u. ---------------------------------------------- Largest T2 amplitudes for spin case AB: _ _ _ _ _ _ i j a b i j a b i j a b ----------------------------------------------------------------------------- [ 4 4 15 15]-0.04706 [ 3 3 8 8]-0.03294 [ 5 5 19 19]-0.03011 [ 4 3 15 8]-0.02962 [ 3 4 8 15]-0.02962 [ 5 5 18 18]-0.02649 [ 5 5 7 7]-0.02374 [ 5 4 20 15]-0.02369 [ 4 5 15 20]-0.02369 [ 5 4 18 15]-0.02296 [ 4 5 15 18]-0.02296 [ 5 5 20 20]-0.02199 [ 3 3 19 19]-0.02187 [ 5 3 18 8]-0.01891 [ 3 5 8 18]-0.01891 ----------------------------------------------------------------------------- Norm of T2AB vector ( 2762 symmetry allowed elements): 0.1936413157. ----------------------------------------------------------------------------- @CHECKOUT-I, Total execution time : 0.0100 seconds. in runit xintprc 0 GETMEM: Allocated 24 MB of memory in. CCSD energy will be calculated. Correlation energies computed from initial T amplitudes: Initial T amplitudes: Largest T2 amplitudes for spin case AB: _ _ _ _ _ _ i j a b i j a b i j a b ----------------------------------------------------------------------------- [ 4 4 15 15]-0.04706 [ 3 3 8 8]-0.03294 [ 5 5 19 19]-0.03011 [ 4 3 15 8]-0.02962 [ 3 4 8 15]-0.02962 [ 5 5 18 18]-0.02649 [ 5 5 7 7]-0.02374 [ 5 4 20 15]-0.02369 [ 4 5 15 20]-0.02369 [ 5 4 18 15]-0.02296 [ 4 5 15 18]-0.02296 [ 5 5 20 20]-0.02199 [ 3 3 19 19]-0.02187 [ 5 3 18 8]-0.01891 [ 3 5 8 18]-0.01891 ----------------------------------------------------------------------------- Norm of T2AB vector ( 2762 symmetry allowed elements): 0.1936413157. ----------------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0259804 a.u. The AB contribution to the correlation energy is: -0.1650383 a.u. The total correlation energy is -0.216999124252 a.u. W(mnij) AB contribution = 0.0284487899 a.u. W(abef) AB contribution = 0.0309785585 a.u. W(mbej) AB contribution = -0.0750160130 a.u. After 1 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0003414349 0.0058093211 5 22 T2 AA 0.0000205891 0.0034666515 4 3 15 8 T2 AB 0.0000084144-0.0036604165 5 5 19 19 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0239078 a.u. The AB contribution to the correlation energy is: -0.1745281 a.u. The total correlation energy is -0.222343725880 a.u. Convergence information after 1 iterations: Largest element of residual vector : 0.58093211E-02. Largest element of DIIS residual : 0.58093211E-02. W(mnij) AB contribution = 0.0324454211 a.u. W(abef) AB contribution = 0.0353829105 a.u. W(mbej) AB contribution = -0.0906094412 a.u. After 2 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000656997-0.0009016558 2 6 T2 AA 0.0000034392 0.0005507648 4 3 15 8 T2 AB 0.0000032822-0.0017814103 5 5 18 18 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0235213 a.u. The AB contribution to the correlation energy is: -0.1786030 a.u. The total correlation energy is -0.225645720345 a.u. Convergence information after 2 iterations: Largest element of residual vector : -0.17814103E-02. Largest element of DIIS residual : -0.21192986E-02. W(mnij) AB contribution = 0.0351334112 a.u. W(abef) AB contribution = 0.0381996395 a.u. W(mbej) AB contribution = -0.0995845866 a.u. After 3 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000322314 0.0008020232 3 6 T2 AA 0.0000015549 0.0002742976 5 4 18 15 T2 AB 0.0000007410-0.0003460336 5 5 19 18 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0232547 a.u. The AB contribution to the correlation energy is: -0.1800289 a.u. The total correlation energy is -0.226538277467 a.u. Convergence information after 3 iterations: Largest element of residual vector : 0.80202316E-03. Largest element of DIIS residual : 0.69276702E-03. W(mnij) AB contribution = 0.0356891665 a.u. W(abef) AB contribution = 0.0387745660 a.u. W(mbej) AB contribution = -0.1016437147 a.u. After 4 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000062023 0.0001624345 3 6 T2 AA 0.0000002316-0.0000339764 5 3 18 7 T2 AB 0.0000001761-0.0001277951 5 5 18 18 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0231781 a.u. The AB contribution to the correlation energy is: -0.1804517 a.u. The total correlation energy is -0.226807800381 a.u. Convergence information after 4 iterations: Largest element of residual vector : 0.16243445E-03. Largest element of DIIS residual : 0.94809572E-04. W(mnij) AB contribution = 0.0357574105 a.u. W(abef) AB contribution = 0.0388397094 a.u. W(mbej) AB contribution = -0.1018750397 a.u. After 5 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000033280 0.0001137620 3 6 T2 AA 0.0000000494-0.0000100186 5 3 18 7 T2 AB 0.0000000366 0.0000223460 5 5 6 6 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0231645 a.u. The AB contribution to the correlation energy is: -0.1804954 a.u. The total correlation energy is -0.226824389412 a.u. Convergence information after 5 iterations: Largest element of residual vector : 0.11376198E-03. Largest element of DIIS residual : 0.76755229E-04. Largest T1 amplitudes for spin case AA: i a i a i a ----------------------------------------------------------------------------- [ 5 22 ] 0.00703 [ 3 6 ] 0.00681 [ 5 18 ]-0.00576 [ 5 20 ] 0.00503 [ 3 11 ]-0.00468 [ 2 8 ]-0.00423 [ 2 6 ]-0.00392 [ 3 7 ] 0.00296 [ 3 9 ] 0.00293 [ 4 16 ]-0.00291 [ 2 11 ] 0.00280 [ 4 15 ]-0.00272 [ 2 10 ] 0.00234 [ 5 19 ]-0.00185 [ 5 21 ] 0.00093 ----------------------------------------------------------------------------- Norm of T1AA vector ( 36 symmetry allowed elements): 0.0162052490. ----------------------------------------------------------------------------- Largest T2 amplitudes for spin case AB: _ _ _ _ _ _ i j a b i j a b i j a b ----------------------------------------------------------------------------- [ 4 4 15 15]-0.05124 [ 5 5 19 19]-0.03606 [ 3 3 8 8]-0.03558 [ 5 5 18 18]-0.02964 [ 4 3 15 8]-0.02891 [ 3 4 8 15]-0.02891 [ 5 5 7 7]-0.02857 [ 3 3 19 19]-0.02578 [ 5 4 20 15]-0.02316 [ 4 5 15 20]-0.02316 [ 5 5 20 20]-0.02262 [ 5 4 18 15]-0.02163 [ 4 5 15 18]-0.02163 [ 5 3 7 19] 0.02161 [ 3 5 19 7] 0.02161 ----------------------------------------------------------------------------- Norm of T2AB vector ( 2762 symmetry allowed elements): 0.2157147234. ----------------------------------------------------------------------------- W(mnij) AB contribution = 0.0357669979 a.u. W(abef) AB contribution = 0.0388501774 a.u. W(mbej) AB contribution = -0.1019098308 a.u. After 6 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000011825 0.0000396716 3 6 T2 AA 0.0000000132-0.0000025947 5 3 18 7 T2 AB 0.0000000115 0.0000084774 5 5 6 6 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0231622 a.u. The AB contribution to the correlation energy is: -0.1805023 a.u. The total correlation energy is -0.226826733514 a.u. Convergence information after 6 iterations: Largest element of residual vector : 0.39671551E-04. Largest element of DIIS residual : 0.16708098E-04. W(mnij) AB contribution = 0.0357637633 a.u. W(abef) AB contribution = 0.0388470674 a.u. W(mbej) AB contribution = -0.1018989104 a.u. After 7 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000004278 0.0000147210 3 6 T2 AA 0.0000000049 0.0000010344 4 3 15 6 T2 AB 0.0000000026-0.0000015701 3 3 6 6 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0231627 a.u. The AB contribution to the correlation energy is: -0.1805008 a.u. The total correlation energy is -0.226826112353 a.u. Convergence information after 7 iterations: Largest element of residual vector : 0.14720955E-04. Largest element of DIIS residual : 0.38813990E-05. W(mnij) AB contribution = 0.0357645202 a.u. W(abef) AB contribution = 0.0388479496 a.u. W(mbej) AB contribution = -0.1019011905 a.u. After 8 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000614 0.0000020759 3 6 T2 AA 0.0000000019 0.0000004725 5 3 18 6 T2 AB 0.0000000011 0.0000010179 5 5 18 18 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0231627 a.u. The AB contribution to the correlation energy is: -0.1805009 a.u. The total correlation energy is -0.226826283656 a.u. Convergence information after 8 iterations: Largest element of residual vector : 0.20758816E-05. Largest element of DIIS residual : 0.68545087E-06. W(mnij) AB contribution = 0.0357642190 a.u. W(abef) AB contribution = 0.0388476356 a.u. W(mbej) AB contribution = -0.1019001561 a.u. After 9 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000111 0.0000003595 3 6 T2 AA 0.0000000005 0.0000001098 5 3 18 6 T2 AB 0.0000000002-0.0000002423 5 5 6 6 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0231627 a.u. The AB contribution to the correlation energy is: -0.1805008 a.u. The total correlation energy is -0.226826253993 a.u. Convergence information after 9 iterations: Largest element of residual vector : 0.35949066E-06. Largest element of DIIS residual : -0.15004699E-06. W(mnij) AB contribution = 0.0357641984 a.u. W(abef) AB contribution = 0.0388476126 a.u. W(mbej) AB contribution = -0.1019000501 a.u. After 10 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000022 0.0000000634 3 6 T2 AA 0.0000000001 0.0000000238 5 3 19 6 T2 AB 0.0000000001 0.0000000475 5 5 18 18 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0231627 a.u. The AB contribution to the correlation energy is: -0.1805007 a.u. The total correlation energy is -0.226826230598 a.u. Convergence information after 10 iterations: Largest element of residual vector : 0.63384680E-07. Largest element of DIIS residual : -0.50770646E-07. Largest T1 amplitudes for spin case AA: i a i a i a ----------------------------------------------------------------------------- [ 5 22 ] 0.00703 [ 3 6 ] 0.00691 [ 5 18 ]-0.00575 [ 5 20 ] 0.00504 [ 3 11 ]-0.00467 [ 2 8 ]-0.00422 [ 2 6 ]-0.00391 [ 3 7 ] 0.00298 [ 3 9 ] 0.00293 [ 4 16 ]-0.00291 [ 2 11 ] 0.00280 [ 4 15 ]-0.00272 [ 2 10 ] 0.00234 [ 5 19 ]-0.00184 [ 5 21 ] 0.00093 ----------------------------------------------------------------------------- Norm of T1AA vector ( 36 symmetry allowed elements): 0.0162392152. ----------------------------------------------------------------------------- Largest T2 amplitudes for spin case AB: _ _ _ _ _ _ i j a b i j a b i j a b ----------------------------------------------------------------------------- [ 4 4 15 15]-0.05123 [ 5 5 19 19]-0.03606 [ 3 3 8 8]-0.03558 [ 5 5 18 18]-0.02964 [ 4 3 15 8]-0.02891 [ 3 4 8 15]-0.02891 [ 5 5 7 7]-0.02856 [ 3 3 19 19]-0.02578 [ 5 4 20 15]-0.02316 [ 4 5 15 20]-0.02316 [ 5 5 20 20]-0.02262 [ 5 4 18 15]-0.02163 [ 4 5 15 18]-0.02163 [ 5 3 7 19] 0.02161 [ 3 5 19 7] 0.02161 ----------------------------------------------------------------------------- Norm of T2AB vector ( 2762 symmetry allowed elements): 0.2157075014. ----------------------------------------------------------------------------- W(mnij) AB contribution = 0.0357641752 a.u. W(abef) AB contribution = 0.0388475897 a.u. W(mbej) AB contribution = -0.1018999751 a.u. After 11 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000004-0.0000000107 3 6 T2 AA 0.0000000000 0.0000000032 5 3 18 6 T2 AB 0.0000000000-0.0000000097 3 3 18 18 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0231628 a.u. The AB contribution to the correlation energy is: -0.1805007 a.u. The total correlation energy is -0.226826225770 a.u. Convergence information after 11 iterations: Largest element of residual vector : -0.10741782E-07. Largest element of DIIS residual : -0.88535066E-08. W(mnij) AB contribution = 0.0357641756 a.u. W(abef) AB contribution = 0.0388475900 a.u. W(mbej) AB contribution = -0.1018999749 a.u. After 12 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000002 0.0000000034 3 6 T2 AA 0.0000000000 0.0000000007 5 3 18 6 T2 AB 0.0000000000 0.0000000028 3 3 6 6 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0231628 a.u. The AB contribution to the correlation energy is: -0.1805007 a.u. The total correlation energy is -0.226826225045 a.u. Convergence information after 12 iterations: Largest element of residual vector : 0.34310664E-08. Largest element of DIIS residual : 0.23056895E-08. W(mnij) AB contribution = 0.0357641751 a.u. W(abef) AB contribution = 0.0388475896 a.u. W(mbej) AB contribution = -0.1018999731 a.u. After 13 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000000 0.0000000006 3 6 T2 AA 0.0000000000 0.0000000001 3 2 8 6 T2 AB 0.0000000000-0.0000000006 3 3 18 18 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0231628 a.u. The AB contribution to the correlation energy is: -0.1805007 a.u. The total correlation energy is -0.226826224927 a.u. Convergence information after 13 iterations: Largest element of residual vector : 0.63377064E-09. Largest element of DIIS residual : -0.39895077E-09. W(mnij) AB contribution = 0.0357641751 a.u. W(abef) AB contribution = 0.0388475896 a.u. W(mbej) AB contribution = -0.1018999732 a.u. After 14 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000000 0.0000000005 3 6 T2 AA 0.0000000000 0.0000000000 5 2 19 6 T2 AB 0.0000000000 0.0000000001 5 5 6 6 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0231628 a.u. The AB contribution to the correlation energy is: -0.1805007 a.u. The total correlation energy is -0.226826224960 a.u. Convergence information after 14 iterations: Largest element of residual vector : 0.53331817E-09. Largest element of DIIS residual : 0.33618683E-09. W(mnij) AB contribution = 0.0357641752 a.u. W(abef) AB contribution = 0.0388475896 a.u. W(mbej) AB contribution = -0.1018999733 a.u. After 15 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000000 0.0000000002 3 6 T2 AA 0.0000000000 0.0000000000 5 3 18 7 T2 AB 0.0000000000 0.0000000000 5 3 6 18 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0231628 a.u. The AB contribution to the correlation energy is: -0.1805007 a.u. The total correlation energy is -0.226826224967 a.u. Convergence information after 15 iterations: Largest element of residual vector : 0.15032893E-09. Largest element of DIIS residual : 0.47838148E-10. Largest T1 amplitudes for spin case AA: i a i a i a ----------------------------------------------------------------------------- [ 5 22 ] 0.00703 [ 3 6 ] 0.00691 [ 5 18 ]-0.00575 [ 5 20 ] 0.00504 [ 3 11 ]-0.00467 [ 2 8 ]-0.00422 [ 2 6 ]-0.00391 [ 3 7 ] 0.00298 [ 3 9 ] 0.00293 [ 4 16 ]-0.00291 [ 2 11 ] 0.00280 [ 4 15 ]-0.00272 [ 2 10 ] 0.00234 [ 5 19 ]-0.00184 [ 5 21 ] 0.00093 ----------------------------------------------------------------------------- Norm of T1AA vector ( 36 symmetry allowed elements): 0.0162392054. ----------------------------------------------------------------------------- Largest T2 amplitudes for spin case AB: _ _ _ _ _ _ i j a b i j a b i j a b ----------------------------------------------------------------------------- [ 4 4 15 15]-0.05123 [ 5 5 19 19]-0.03606 [ 3 3 8 8]-0.03558 [ 5 5 18 18]-0.02964 [ 4 3 15 8]-0.02891 [ 3 4 8 15]-0.02891 [ 5 5 7 7]-0.02856 [ 3 3 19 19]-0.02578 [ 5 4 20 15]-0.02316 [ 4 5 15 20]-0.02316 [ 5 5 20 20]-0.02262 [ 5 4 18 15]-0.02163 [ 4 5 15 18]-0.02163 [ 5 3 7 19] 0.02161 [ 3 5 19 7] 0.02161 ----------------------------------------------------------------------------- Norm of T2AB vector ( 2762 symmetry allowed elements): 0.2157075009. ----------------------------------------------------------------------------- W(mnij) AB contribution = 0.0357641752 a.u. W(abef) AB contribution = 0.0388475897 a.u. W(mbej) AB contribution = -0.1018999734 a.u. After 16 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000000 0.0000000000 3 6 T2 AA 0.0000000000 0.0000000000 5 4 18 15 T2 AB 0.0000000000 0.0000000000 5 3 6 18 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0231628 a.u. The AB contribution to the correlation energy is: -0.1805007 a.u. The total correlation energy is -0.226826224976 a.u. Convergence information after 16 iterations: Largest element of residual vector : 0.41806105E-10. Largest element of DIIS residual : 0.14947298E-10. W(mnij) AB contribution = 0.0357641752 a.u. W(abef) AB contribution = 0.0388475897 a.u. W(mbej) AB contribution = -0.1018999734 a.u. After 17 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000000 0.0000000000 3 6 T2 AA 0.0000000000 0.0000000000 5 4 18 15 T2 AB 0.0000000000 0.0000000000 5 5 6 6 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0231628 a.u. The AB contribution to the correlation energy is: -0.1805007 a.u. The total correlation energy is -0.226826224977 a.u. Convergence information after 17 iterations: Largest element of residual vector : 0.62801327E-11. Largest element of DIIS residual : 0.26664768E-11. W(mnij) AB contribution = 0.0357641752 a.u. W(abef) AB contribution = 0.0388475897 a.u. W(mbej) AB contribution = -0.1018999734 a.u. After 18 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000000 0.0000000000 5 18 T2 AA 0.0000000000 0.0000000000 5 3 19 6 T2 AB 0.0000000000 0.0000000000 5 5 6 6 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0231628 a.u. The AB contribution to the correlation energy is: -0.1805007 a.u. The total correlation energy is -0.226826224978 a.u. Convergence information after 18 iterations: Largest element of residual vector : 0.13724430E-11. Largest element of DIIS residual : -0.80218678E-12. W(mnij) AB contribution = 0.0357641752 a.u. W(abef) AB contribution = 0.0388475897 a.u. W(mbej) AB contribution = -0.1018999734 a.u. After 19 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000000 0.0000000000 3 6 T2 AA 0.0000000000 0.0000000000 5 3 18 6 T2 AB 0.0000000000 0.0000000000 3 3 6 6 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0231628 a.u. The AB contribution to the correlation energy is: -0.1805007 a.u. The total correlation energy is -0.226826224978 a.u. Convergence information after 19 iterations: Largest element of residual vector : 0.58009066E-12. Largest element of DIIS residual : 0.37051749E-12. Amplitude equations converged in 19iterations. The AA contribution to the correlation energy is: -0.0231628 a.u. The AB contribution to the correlation energy is: -0.1805007 a.u. The total correlation energy is -0.226826224978 a.u. The CC iterations have converged. Summary of iterative solution of CC equations ----------------------------------------------------------- Correlation Total Iteration Energy Energy ----------------------------------------------------------- 0 -0.216999124252 -76.231326932135 DIIS 1 -0.222343725880 -76.236671533763 DIIS 2 -0.225645720345 -76.239973528229 DIIS 3 -0.226538277467 -76.240866085351 DIIS 4 -0.226807800381 -76.241135608264 DIIS 5 -0.226824389412 -76.241152197295 DIIS 6 -0.226826733514 -76.241154541398 DIIS 7 -0.226826112353 -76.241153920237 DIIS 8 -0.226826283656 -76.241154091540 DIIS 9 -0.226826253993 -76.241154061877 DIIS 10 -0.226826230598 -76.241154038481 DIIS 11 -0.226826225770 -76.241154033653 DIIS 12 -0.226826225045 -76.241154032928 DIIS 13 -0.226826224927 -76.241154032811 DIIS 14 -0.226826224960 -76.241154032844 DIIS 15 -0.226826224967 -76.241154032851 DIIS 16 -0.226826224976 -76.241154032859 DIIS 17 -0.226826224977 -76.241154032861 DIIS 18 -0.226826224978 -76.241154032861 DIIS 19 -0.226826224978 -76.241154032861 DIIS ----------------------------------------------------------- A miracle has come to pass. The CC iterations have converged. @CHECKOUT-I, Total execution time : 0.1500 seconds. in runit xvcc 0 GETMEM: Allocated 24 MB of memory in. there are 0 more gradients @CHECKOUT-I, Total execution time : 0.0000 seconds. in runit xsymcor 0 JODA beginning optimization cycle # 1. OriVec is 0.00000000000000D+000 -1.00000000000000 0.00000000000000D+000 -2 Internal coordinate forces and energy gradients (atomic units): R dV/dR R dV/dR R dV/dR [R ] 1.81036 -0.0042059 [R ] 1.81036 -0.0042059 [A ] 1.82387 0.0044578 @EFOL-I, Current internal coordinate Hessian written to FCMINT. There are 2 independent internal coordinates which will be optimized. Hessian matrix in totally symmetric symmetry coordinates: R A R 1.000000 0.000000 A 0.000000 0.250000 The eigenvectors of the Hessian matrix: 1 2 R 0.000000 1.000000 A 1.000000 0.000000 The eigenvalues of the Hessian matrix: 0.25000 1.00000 Gradients along Hessian eigenvectors: 0.00446 -0.00595 There are 0 negative eigenvalues. Shift Parameter Lambda(n)=-0.0001148. MANR scale factor for NR step is 1.007 for R . Summary of Optimization Cycle: The maximum unscaled step is: 0.01832. Scale factor set to: 1.00000. Forces are in hartree/bohr and hartree/radian. Parameter values are in Angstroms and degrees. -------------------------------------------------------------------------- Parameter dV/dR Step Rold Rnew -------------------------------------------------------------------------- R -0.0042058938 0.0022415598 0.9580000000 0.9602415598 A 0.0044577601 -1.0211743377 104.5000000000 103.4788256623 -------------------------------------------------------------------------- Minimum force: 0.004205894 / RMS force: 0.004333657 9 150 1 Updating structure... Rotational constants (in cm-1): 9.4769742894 14.7115031746 26.6347823081 Rotational constants (in MHz): 284112.5814641485 441039.8315459707 798490.7975109785 ---------------------------------------------------------------- Z-matrix Atomic Coordinates (in bohr) Symbol Number X Y Z ---------------------------------------------------------------- O 8 0.00000000 0.00000000 0.12575510 H 1 0.00000000 -1.42482374 -0.99791233 H 1 0.00000000 1.42482374 -0.99791233 ---------------------------------------------------------------- Interatomic distance matrix (Angstroms) O H H [ 1] [ 2] [ 3] O [ 1] 0.00000 H [ 2] 0.96024 0.00000 H [ 3] 0.96024 1.50797 0.00000 Rotational constants (in cm-1): 9.4769742894 26.6347823081 14.7115031746 Rotational constants (in MHz): 284112.5814641485 798490.7975109785 441039.8315459707 There are 25 basis functions. GETMEM: Allocated 24 MB of memory in. @CHRTABLE-I, There are 4 unique irreducible representations. @CHRTABLE-I, There are 4 unique irreducible representations. @VIBINF-I, Symmetries species for nuclear motions: Irrep Label Total Vibrations Translations Rotations 1 A1 3.00 2.00 1.00 0.00 2 A2 1.00 0.00 0.00 1.00 3 B1 2.00 0.00 1.00 1.00 4 B2 3.00 1.00 1.00 1.00 @SETPTS-I, FCM evaluation limited to the following symmetries : 1 Total number of calculations required : 4 Number of single-point energy calculations : 4 Number of energy gradient calculations : 0 there are 1 more gradients @CHECKOUT-I, Total execution time : 0.0000 seconds. in runit xsymcor 0 JODA beginning optimization cycle # 2. 1 O 8 15.99491 2 H 1 1.00783 3 H 1 1.00783 Rotational constants (in cm-1): 9.4657635439 14.7115031746 26.5464205680 Rotational constants (in MHz): 283776.4917233524 441039.8315459707 795841.7788121610 @SYMMETRY-I, Point group has changed to C2v . There are 25 basis functions. in runit xjoda 0 One- and two-electron integrals over symmetry-adapted AOs are calculated. Spherical harmonics are used. Integrals less than 0.10E-13 are neglected. Basis function not normalized: Center (as ordered in MOL file): 1 Angular Momentum type : s Offset within angular momentum : 1 : 1.2653122098 Basis function not normalized: Center (as ordered in MOL file): 1 Angular Momentum type : p Offset within angular momentum : 1 : 1.4399227038 Basis function not normalized: Center (as ordered in MOL file): 2 Angular Momentum type : s Offset within angular momentum : 1 : 1.7013118403 Nuclear repulsion energy : 9.1626985261 a.u. required memory for a1 array 4002504 words required memory for a2 array 2008856 words GETMEM: Allocated 30 MB of memory in. @MOLECU-I, One electron integrals required 0.00000 seconds. @TWOEL-I, 3047 integrals of symmetry type I I I I @TWOEL-I, 5200 integrals of symmetry type I J I J @TWOEL-I, 3309 integrals of symmetry type I I J J @TWOEL-I, 1891 integrals of symmetry type I J K L @TWOEL-I, Total number of 2-e integrals 13447. @MOLECU-I, Two electron integrals required 0.07000 seconds. @CHECKOUT-I, Total execution time : 0.0800 seconds. in runit xvmol 0 GETMEM: Allocated 24 MB of memory in. @CHECKOUT-I, Total execution time : 0.0100 seconds. in runit xvmol2ja 0 There are 25 functions in the AO basis. There are 4 irreducible representations. Irrep # of functions 1 12 2 4 3 7 4 2 Parameters for SCF calculation: SCF reference function: RHF Maximum number of iterations: 150 Full symmetry point group: C2v Computational point group: C2v Initial density matrix: MOREAD SCF convergence tolerance: 10**(-12) DIIS convergence acceleration: ON Latest start for DIIS: 8 DIIS order: 6 Memory information: 73338 words required. Fock matrices are constructed from AO integral file. GETMEM: Allocated 0 MB of memory in. Initialization and symmetry analysis required 0.000 seconds. @INITGES-I, Occupancies from core Hamiltonian: Alpha population by irrep: 3 1 1 0 Beta population by irrep: 3 1 1 0 -------------------------------------------------------------------- Iteration Total Energy Largest Density Difference -------------------------------------------------------------------- processed 3047 ao basis integrals from 6 buffers. processed 3309 ao basis integrals from 6 buffers. processed 5200 ao basis integrals from 9 buffers. 0 9.1626985261 0.0000000000D+00 current occupation vector 3 1 1 0 3 1 1 0 processed 3047 ao basis integrals from 6 buffers. processed 3309 ao basis integrals from 6 buffers. processed 5200 ao basis integrals from 9 buffers. 1 -67.9422719092 0.2682480876D+01 largest error matrix element: 0.3961324989D+01 norm of error vector: 0.1042059948D+02 current occupation vector 3 1 1 0 3 1 1 0 processed 3047 ao basis integrals from 6 buffers. processed 3309 ao basis integrals from 6 buffers. processed 5200 ao basis integrals from 9 buffers. 2 -69.7372633858 0.5494991564D+01 largest error matrix element: -0.1521275632D+01 norm of error vector: 0.5256234263D+01 current occupation vector 3 0 2 0 3 0 2 0 processed 3047 ao basis integrals from 6 buffers. processed 3309 ao basis integrals from 6 buffers. processed 5200 ao basis integrals from 9 buffers. 3 -73.1665692181 0.5490209326D+01 largest error matrix element: 0.1418836026D+01 norm of error vector: 0.5236503477D+01 current occupation vector 3 1 1 0 3 1 1 0 processed 3047 ao basis integrals from 6 buffers. processed 3309 ao basis integrals from 6 buffers. processed 5200 ao basis integrals from 9 buffers. 4 -73.3751768240 0.3021786756D+01 largest error matrix element: 0.1137015024D+01 norm of error vector: 0.3955891827D+01 current occupation vector 4 0 1 0 4 0 1 0 processed 3047 ao basis integrals from 6 buffers. processed 3309 ao basis integrals from 6 buffers. processed 5200 ao basis integrals from 9 buffers. 5 -74.6360888156 0.2909088184D+01 largest error matrix element: -0.1145905603D+01 norm of error vector: 0.3895655778D+01 current occupation vector 3 1 1 0 3 1 1 0 processed 3047 ao basis integrals from 6 buffers. processed 3309 ao basis integrals from 6 buffers. processed 5200 ao basis integrals from 9 buffers. 6 -75.4909970982 0.1090572335D+01 largest error matrix element: -0.7857000491D+00 norm of error vector: 0.2401456598D+01 current occupation vector 3 1 1 0 3 1 1 0 processed 3047 ao basis integrals from 6 buffers. processed 3309 ao basis integrals from 6 buffers. processed 5200 ao basis integrals from 9 buffers. 7 -75.8282212337 0.5943184458D+00 largest error matrix element: -0.4593075975D+00 norm of error vector: 0.1536608109D+01 current occupation vector 3 1 1 0 3 1 1 0 processed 3047 ao basis integrals from 6 buffers. processed 3309 ao basis integrals from 6 buffers. processed 5200 ao basis integrals from 9 buffers. 8 -75.9495194056 0.3760306315D+00 largest error matrix element: -0.2871581090D+00 norm of error vector: 0.8801294171D+00 current occupation vector 3 1 1 0 3 1 1 0 processed 3047 ao basis integrals from 6 buffers. processed 3309 ao basis integrals from 6 buffers. processed 5200 ao basis integrals from 9 buffers. 9 -76.0141606762 0.1378538997D+00 largest error matrix element: -0.2185203463D-02 norm of error vector: 0.6613608855D-02 current occupation vector 3 1 1 0 3 1 1 0 processed 3047 ao basis integrals from 6 buffers. processed 3309 ao basis integrals from 6 buffers. processed 5200 ao basis integrals from 9 buffers. 10 -76.0141708818 0.2159714438D-02 largest error matrix element: -0.1149073163D-02 norm of error vector: 0.2781454814D-02 current occupation vector 3 1 1 0 3 1 1 0 processed 3047 ao basis integrals from 6 buffers. processed 3309 ao basis integrals from 6 buffers. processed 5200 ao basis integrals from 9 buffers. 11 -76.0141722404 0.9011770049D-03 largest error matrix element: -0.1184861169D-03 norm of error vector: 0.3220113542D-03 current occupation vector 3 1 1 0 3 1 1 0 processed 3047 ao basis integrals from 6 buffers. processed 3309 ao basis integrals from 6 buffers. processed 5200 ao basis integrals from 9 buffers. 12 -76.0141722724 0.1421527375D-03 largest error matrix element: -0.1728407620D-04 norm of error vector: 0.4253261515D-04 current occupation vector 3 1 1 0 3 1 1 0 processed 3047 ao basis integrals from 6 buffers. processed 3309 ao basis integrals from 6 buffers. processed 5200 ao basis integrals from 9 buffers. 13 -76.0141722728 0.1725861344D-04 largest error matrix element: -0.2552958049D-05 norm of error vector: 0.6598645054D-05 current occupation vector 3 1 1 0 3 1 1 0 processed 3047 ao basis integrals from 6 buffers. processed 3309 ao basis integrals from 6 buffers. processed 5200 ao basis integrals from 9 buffers. 14 -76.0141722728 0.2811637176D-05 largest error matrix element: 0.4759668214D-06 norm of error vector: 0.1150294681D-05 current occupation vector 3 1 1 0 3 1 1 0 processed 3047 ao basis integrals from 6 buffers. processed 3309 ao basis integrals from 6 buffers. processed 5200 ao basis integrals from 9 buffers. 15 -76.0141722728 0.4908170068D-06 largest error matrix element: 0.1004643339D-06 norm of error vector: 0.3090888432D-06 current occupation vector 3 1 1 0 3 1 1 0 processed 3047 ao basis integrals from 6 buffers. processed 3309 ao basis integrals from 6 buffers. processed 5200 ao basis integrals from 9 buffers. 16 -76.0141722728 0.9951287028D-07 largest error matrix element: 0.1710047345D-07 norm of error vector: 0.5867462535D-07 current occupation vector 3 1 1 0 3 1 1 0 processed 3047 ao basis integrals from 6 buffers. processed 3309 ao basis integrals from 6 buffers. processed 5200 ao basis integrals from 9 buffers. 17 -76.0141722728 0.2904771512D-07 largest error matrix element: -0.3022005208D-08 norm of error vector: 0.1022215177D-07 current occupation vector 3 1 1 0 3 1 1 0 processed 3047 ao basis integrals from 6 buffers. processed 3309 ao basis integrals from 6 buffers. processed 5200 ao basis integrals from 9 buffers. 18 -76.0141722728 0.3318553543D-08 largest error matrix element: -0.1600913045D-08 norm of error vector: 0.4600218288D-08 current occupation vector 3 1 1 0 3 1 1 0 processed 3047 ao basis integrals from 6 buffers. processed 3309 ao basis integrals from 6 buffers. processed 5200 ao basis integrals from 9 buffers. 19 -76.0141722728 0.1176011732D-08 largest error matrix element: -0.1672184378D-09 norm of error vector: 0.4348034238D-09 current occupation vector 3 1 1 0 3 1 1 0 processed 3047 ao basis integrals from 6 buffers. processed 3309 ao basis integrals from 6 buffers. processed 5200 ao basis integrals from 9 buffers. 20 -76.0141722728 0.1312741582D-09 largest error matrix element: -0.2876113908D-10 norm of error vector: 0.1008695552D-09 current occupation vector 3 1 1 0 3 1 1 0 processed 3047 ao basis integrals from 6 buffers. processed 3309 ao basis integrals from 6 buffers. processed 5200 ao basis integrals from 9 buffers. 21 -76.0141722728 0.3609512689D-10 largest error matrix element: -0.8609331878D-11 norm of error vector: 0.2108036548D-10 current occupation vector 3 1 1 0 3 1 1 0 processed 3047 ao basis integrals from 6 buffers. processed 3309 ao basis integrals from 6 buffers. processed 5200 ao basis integrals from 9 buffers. 22 -76.0141722728 0.9155121106D-11 largest error matrix element: -0.1633490638D-11 norm of error vector: 0.3332551505D-11 current occupation vector 3 1 1 0 3 1 1 0 processed 3047 ao basis integrals from 6 buffers. processed 3309 ao basis integrals from 6 buffers. processed 5200 ao basis integrals from 9 buffers. 23 -76.0141722728 0.1741051747D-11 largest error matrix element: 0.2285181835D-12 norm of error vector: 0.5450430570D-12 current occupation vector 3 1 1 0 3 1 1 0 SCF has converged. processed 3047 ao basis integrals from 6 buffers. processed 3309 ao basis integrals from 6 buffers. processed 5200 ao basis integrals from 9 buffers. E(SCF)= -76.0141722728 0.2423616863D-12 Eigenvector printing suppressed. @PUTMOS-I, Writing converged MOs to NEWMOS. @PUTMOS-I, Symmetry 1 Full 3 Partial 0 @PUTMOS-I, Symmetry 2 Full 1 Partial 0 @PUTMOS-I, Symmetry 3 Full 1 Partial 3 @PUTMOS-I, Symmetry 4 Full 0 Partial 2 @PUTMOS-I, NEWMOS already exists and will be deleted. @PRJDEN-I, Analyzing reference function density. Trace of projected alpha density matrix = 1.000000000 Alpha part of wavefunction is symmetric. ORBITAL EIGENVALUES (ALPHA) (1H = 27.2116089 eV) MO # E(hartree) E(eV) FULLSYM COMPSYM ---- -------------------- -------------------- ------- --------- 1 1 -20.5524587949 -559.2654703879 A1 A1 (1) 2 2 -1.3323690297 -36.2559049296 A1 A1 (1) 3 17 -0.6952872672 -18.9198851792 B2 B2 (3) 4 3 -0.5678669509 -15.4525733676 A1 A1 (1) 5 13 -0.4933885292 -13.4258956850 B1 B1 (2) +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ 6 4 0.1916373328 5.2147601484 A1 A1 (1) 7 18 0.2563268756 6.9750666850 B2 B2 (3) 8 19 0.7899235929 21.4950918597 B2 B2 (3) 9 5 0.8752277576 23.8163554256 A1 A1 (1) 10 6 1.1723702469 31.9020806279 A1 A1 (1) 11 14 1.2028092307 32.7303743502 B1 B1 (2) 12 20 1.2707640050 34.5795330910 B2 B2 (3) 13 7 1.5587492374 42.4160745995 A1 A1 (1) 14 24 1.6023979398 43.6038260182 A2 A2 (4) 15 15 1.8036584676 49.0804487852 B1 B1 (2) 16 8 2.0342644690 55.3556091035 A1 A1 (1) 17 21 2.0654188256 56.2033692695 B2 B2 (3) 18 22 2.5552945615 69.5336761990 B2 B2 (3) 19 9 2.6127138605 71.0961477053 A1 A1 (1) 20 16 3.3346457968 90.7410771983 B1 B1 (2) 21 25 3.3817238232 92.0221460404 A2 A2 (4) 22 10 3.5745331864 97.2687990205 A1 A1 (1) 23 11 3.9473097659 107.4126495039 A1 A1 (1) 24 23 4.2393848112 115.3604814016 B2 B2 (3) 25 12 26.0934429121 710.0445630310 A1 A1 (1) VSCF finished. @CHECKOUT-I, Total execution time : 0.0300 seconds. in runit xvscf 0 GETMEM: Allocated 24 MB of memory in. Full RHF integral transformation Transformation of IIII integrals : 1 pass through the AO integral file was required. 3047 AO integrals were read. 3548 MO integrals were written to HF2. Transformation of IIJJ integrals : 1 pass through the AO integral file was required. 3309 AO integrals were read. 3592 MO integrals were written to HF2. Transformation of IJIJ integrals : 1 pass through the AO integral file was required. 5200 AO integrals were read. 5593 MO integrals were written to HF2. Transformation of IJKL integrals : 1 pass through the AO integral file was required. 1891 AO integrals were read. 2016 MO integrals were written to HF2. Summary of active molecular orbitals: ------------------------------------------------------------------------ Index Eigenvalue Symmetry Index Eigenvalue Symmetry ------------------------------------------------------------------------ 1 -20.5524588 1 14 26.0934429 1 2 -1.3323690 1 15 1.2028092 2 3 -0.5678670 1 16 1.8036585 2 4 -0.4933885 2 17 3.3346458 2 5 -0.6952873 3 18 0.2563269 3 6 0.1916373 1 19 0.7899236 3 7 0.8752278 1 20 1.2707640 3 8 1.1723702 1 21 2.0654188 3 9 1.5587492 1 22 2.5552946 3 10 2.0342645 1 23 4.2393848 3 11 2.6127139 1 24 1.6023979 4 12 3.5745332 1 25 3.3817238 4 13 3.9473098 1 ------------------------------------------------------------------------ @CHECKOUT-I, Total execution time : 0.0100 seconds. in runit xvtran 0 GETMEM: Allocated 24 MB of memory in. Processing integrals for CCSD calculation. @GMOIAA-I, Processing MO integrals for spin case AA. @GMOIAA-I, Generation of integral list completed. TYPE NUMBER ---- -------- PPPP 6126 PPPH 5760 PPHH 1431 PHPH 933 PHHH 450 HHHH 49 TOTAL 14749 compressed abcd list will be used compressed abcd list will be used @FORMT2-I, Second-order MBPT correlation energies: ---------------------------------------------- E(SCF) = -76.014172272789 a.u. E2(AA) = -0.026006343520 a.u. E2(AB) = -0.165239417258 a.u. E2(TOT) = -0.217252104298 a.u. Total MBPT(2) energy = -76.231424377087 a.u. ---------------------------------------------- Largest T2 amplitudes for spin case AB: _ _ _ _ _ _ i j a b i j a b i j a b ----------------------------------------------------------------------------- [ 4 4 15 15]-0.04707 [ 3 3 8 8]-0.03247 [ 5 5 19 19]-0.03019 [ 4 3 15 8]-0.02937 [ 3 4 8 15]-0.02937 [ 5 5 18 18]-0.02687 [ 5 4 20 15]-0.02378 [ 4 5 15 20]-0.02378 [ 5 5 7 7]-0.02333 [ 5 4 18 15]-0.02309 [ 4 5 15 18]-0.02309 [ 5 5 20 20]-0.02208 [ 3 3 19 19]-0.02196 [ 5 3 18 8]-0.01880 [ 3 5 8 18]-0.01880 ----------------------------------------------------------------------------- Norm of T2AB vector ( 2762 symmetry allowed elements): 0.1939954916. ----------------------------------------------------------------------------- @CHECKOUT-I, Total execution time : 0.0100 seconds. in runit xintprc 0 GETMEM: Allocated 24 MB of memory in. CCSD energy will be calculated. Correlation energies computed from initial T amplitudes: Initial T amplitudes: Largest T2 amplitudes for spin case AB: _ _ _ _ _ _ i j a b i j a b i j a b ----------------------------------------------------------------------------- [ 4 4 15 15]-0.04707 [ 3 3 8 8]-0.03247 [ 5 5 19 19]-0.03019 [ 4 3 15 8]-0.02937 [ 3 4 8 15]-0.02937 [ 5 5 18 18]-0.02687 [ 5 4 20 15]-0.02378 [ 4 5 15 20]-0.02378 [ 5 5 7 7]-0.02333 [ 5 4 18 15]-0.02309 [ 4 5 15 18]-0.02309 [ 5 5 20 20]-0.02208 [ 3 3 19 19]-0.02196 [ 5 3 18 8]-0.01880 [ 3 5 8 18]-0.01880 ----------------------------------------------------------------------------- Norm of T2AB vector ( 2762 symmetry allowed elements): 0.1939954916. ----------------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0260063 a.u. The AB contribution to the correlation energy is: -0.1652394 a.u. The total correlation energy is -0.217252104298 a.u. W(mnij) AB contribution = 0.0285210033 a.u. W(abef) AB contribution = 0.0310845390 a.u. W(mbej) AB contribution = -0.0752178262 a.u. After 1 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0003444143 0.0058446177 5 22 T2 AA 0.0000207124 0.0034420609 4 3 15 8 T2 AB 0.0000084436-0.0036769021 5 5 19 19 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0239191 a.u. The AB contribution to the correlation energy is: -0.1747156 a.u. The total correlation energy is -0.222553898320 a.u. Convergence information after 1 iterations: Largest element of residual vector : 0.58446177E-02. Largest element of DIIS residual : 0.58446177E-02. W(mnij) AB contribution = 0.0325206537 a.u. W(abef) AB contribution = 0.0354954351 a.u. W(mbej) AB contribution = -0.0908504806 a.u. After 2 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000660009-0.0008851015 2 6 T2 AA 0.0000034457 0.0005412467 4 3 15 8 T2 AB 0.0000033052-0.0018197421 5 5 18 18 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0235327 a.u. The AB contribution to the correlation energy is: -0.1788140 a.u. The total correlation energy is -0.225879382572 a.u. Convergence information after 2 iterations: Largest element of residual vector : -0.18197421E-02. Largest element of DIIS residual : -0.21576761E-02. W(mnij) AB contribution = 0.0352251575 a.u. W(abef) AB contribution = 0.0383331976 a.u. W(mbej) AB contribution = -0.0998828965 a.u. After 3 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000326255 0.0008126064 3 6 T2 AA 0.0000015742 0.0002784453 5 4 18 15 T2 AB 0.0000007506-0.0003547658 5 5 19 18 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0232648 a.u. The AB contribution to the correlation energy is: -0.1802451 a.u. The total correlation energy is -0.226774697375 a.u. Convergence information after 3 iterations: Largest element of residual vector : 0.81260641E-03. Largest element of DIIS residual : 0.69968051E-03. W(mnij) AB contribution = 0.0357905360 a.u. W(abef) AB contribution = 0.0389192051 a.u. W(mbej) AB contribution = -0.1019789695 a.u. After 4 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000061795 0.0001615579 3 6 T2 AA 0.0000002352-0.0000352240 5 3 18 7 T2 AB 0.0000001783-0.0001306707 5 5 18 18 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0231872 a.u. The AB contribution to the correlation energy is: -0.1806746 a.u. The total correlation energy is -0.227048987782 a.u. Convergence information after 4 iterations: Largest element of residual vector : 0.16155792E-03. Largest element of DIIS residual : 0.93653758E-04. W(mnij) AB contribution = 0.0358596026 a.u. W(abef) AB contribution = 0.0389853620 a.u. W(mbej) AB contribution = -0.1022134781 a.u. After 5 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000033388 0.0001140758 3 6 T2 AA 0.0000000503-0.0000102962 5 3 18 7 T2 AB 0.0000000370 0.0000225193 5 5 6 6 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0231735 a.u. The AB contribution to the correlation energy is: -0.1807188 a.u. The total correlation energy is -0.227065750042 a.u. Convergence information after 5 iterations: Largest element of residual vector : 0.11407578E-03. Largest element of DIIS residual : 0.76851051E-04. Largest T1 amplitudes for spin case AA: i a i a i a ----------------------------------------------------------------------------- [ 5 22 ] 0.00708 [ 3 6 ] 0.00689 [ 5 18 ]-0.00581 [ 5 20 ] 0.00516 [ 3 11 ]-0.00474 [ 2 8 ]-0.00424 [ 2 6 ]-0.00380 [ 3 7 ] 0.00302 [ 4 16 ]-0.00295 [ 3 9 ] 0.00291 [ 2 11 ] 0.00282 [ 4 15 ]-0.00278 [ 2 10 ] 0.00235 [ 5 19 ]-0.00194 [ 2 13 ] 0.00087 ----------------------------------------------------------------------------- Norm of T1AA vector ( 36 symmetry allowed elements): 0.0163395505. ----------------------------------------------------------------------------- Largest T2 amplitudes for spin case AB: _ _ _ _ _ _ i j a b i j a b i j a b ----------------------------------------------------------------------------- [ 4 4 15 15]-0.05124 [ 5 5 19 19]-0.03617 [ 3 3 8 8]-0.03507 [ 5 5 18 18]-0.03012 [ 4 3 15 8]-0.02868 [ 3 4 8 15]-0.02868 [ 5 5 7 7]-0.02813 [ 3 3 19 19]-0.02591 [ 5 4 20 15]-0.02325 [ 4 5 15 20]-0.02325 [ 5 5 20 20]-0.02270 [ 5 4 18 15]-0.02173 [ 4 5 15 18]-0.02173 [ 5 3 7 19] 0.02159 [ 3 5 19 7] 0.02159 ----------------------------------------------------------------------------- Norm of T2AB vector ( 2762 symmetry allowed elements): 0.2161539209. ----------------------------------------------------------------------------- W(mnij) AB contribution = 0.0358694109 a.u. W(abef) AB contribution = 0.0389960986 a.u. W(mbej) AB contribution = -0.1022491252 a.u. After 6 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000011821 0.0000396230 3 6 T2 AA 0.0000000132-0.0000026311 5 3 18 7 T2 AB 0.0000000116 0.0000086695 5 5 6 6 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0231711 a.u. The AB contribution to the correlation energy is: -0.1807259 a.u. The total correlation energy is -0.227068140527 a.u. Convergence information after 6 iterations: Largest element of residual vector : 0.39622956E-04. Largest element of DIIS residual : 0.16789462E-04. W(mnij) AB contribution = 0.0358661520 a.u. W(abef) AB contribution = 0.0389929511 a.u. W(mbej) AB contribution = -0.1022381080 a.u. After 7 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000004320 0.0000148612 3 6 T2 AA 0.0000000049 0.0000010265 4 3 15 6 T2 AB 0.0000000026-0.0000016410 3 3 6 6 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0231716 a.u. The AB contribution to the correlation energy is: -0.1807243 a.u. The total correlation energy is -0.227067515714 a.u. Convergence information after 7 iterations: Largest element of residual vector : 0.14861223E-04. Largest element of DIIS residual : 0.39331364E-05. W(mnij) AB contribution = 0.0358669233 a.u. W(abef) AB contribution = 0.0389938494 a.u. W(mbej) AB contribution = -0.1022404329 a.u. After 8 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000625 0.0000021079 3 6 T2 AA 0.0000000019 0.0000004798 5 3 18 6 T2 AB 0.0000000011 0.0000010463 5 5 18 18 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0231716 a.u. The AB contribution to the correlation energy is: -0.1807245 a.u. The total correlation energy is -0.227067690268 a.u. Convergence information after 8 iterations: Largest element of residual vector : 0.21078715E-05. Largest element of DIIS residual : 0.70951198E-06. W(mnij) AB contribution = 0.0358666187 a.u. W(abef) AB contribution = 0.0389935308 a.u. W(mbej) AB contribution = -0.1022393855 a.u. After 9 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000113 0.0000003692 3 6 T2 AA 0.0000000005 0.0000001122 5 3 18 6 T2 AB 0.0000000003-0.0000002459 5 5 6 6 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0231717 a.u. The AB contribution to the correlation energy is: -0.1807243 a.u. The total correlation energy is -0.227067661666 a.u. Convergence information after 9 iterations: Largest element of residual vector : 0.36918690E-06. Largest element of DIIS residual : -0.15425694E-06. W(mnij) AB contribution = 0.0358665988 a.u. W(abef) AB contribution = 0.0389935086 a.u. W(mbej) AB contribution = -0.1022392814 a.u. After 10 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000023 0.0000000667 3 6 T2 AA 0.0000000001 0.0000000244 5 3 19 6 T2 AB 0.0000000001 0.0000000501 5 5 18 18 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0231717 a.u. The AB contribution to the correlation energy is: -0.1807243 a.u. The total correlation energy is -0.227067638272 a.u. Convergence information after 10 iterations: Largest element of residual vector : 0.66669580E-07. Largest element of DIIS residual : -0.50083219E-07. Largest T1 amplitudes for spin case AA: i a i a i a ----------------------------------------------------------------------------- [ 5 22 ] 0.00708 [ 3 6 ] 0.00699 [ 5 18 ]-0.00579 [ 5 20 ] 0.00516 [ 3 11 ]-0.00474 [ 2 8 ]-0.00424 [ 2 6 ]-0.00378 [ 3 7 ] 0.00303 [ 4 16 ]-0.00295 [ 3 9 ] 0.00291 [ 2 11 ] 0.00282 [ 4 15 ]-0.00277 [ 2 10 ] 0.00235 [ 5 19 ]-0.00193 [ 2 13 ] 0.00088 ----------------------------------------------------------------------------- Norm of T1AA vector ( 36 symmetry allowed elements): 0.0163735487. ----------------------------------------------------------------------------- Largest T2 amplitudes for spin case AB: _ _ _ _ _ _ i j a b i j a b i j a b ----------------------------------------------------------------------------- [ 4 4 15 15]-0.05124 [ 5 5 19 19]-0.03617 [ 3 3 8 8]-0.03506 [ 5 5 18 18]-0.03012 [ 4 3 15 8]-0.02868 [ 3 4 8 15]-0.02868 [ 5 5 7 7]-0.02813 [ 3 3 19 19]-0.02591 [ 5 4 20 15]-0.02325 [ 4 5 15 20]-0.02325 [ 5 5 20 20]-0.02270 [ 5 4 18 15]-0.02173 [ 4 5 15 18]-0.02173 [ 5 3 7 19] 0.02159 [ 3 5 19 7] 0.02159 ----------------------------------------------------------------------------- Norm of T2AB vector ( 2762 symmetry allowed elements): 0.2161467007. ----------------------------------------------------------------------------- W(mnij) AB contribution = 0.0358665753 a.u. W(abef) AB contribution = 0.0389934853 a.u. W(mbej) AB contribution = -0.1022392052 a.u. After 11 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000004-0.0000000111 3 6 T2 AA 0.0000000000 0.0000000032 5 3 18 6 T2 AB 0.0000000000-0.0000000101 3 3 18 18 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0231717 a.u. The AB contribution to the correlation energy is: -0.1807243 a.u. The total correlation energy is -0.227067633492 a.u. Convergence information after 11 iterations: Largest element of residual vector : -0.11053221E-07. Largest element of DIIS residual : -0.90704788E-08. W(mnij) AB contribution = 0.0358665757 a.u. W(abef) AB contribution = 0.0389934857 a.u. W(mbej) AB contribution = -0.1022392052 a.u. After 12 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000002 0.0000000036 3 6 T2 AA 0.0000000000 0.0000000007 5 3 18 6 T2 AB 0.0000000000 0.0000000029 3 3 6 6 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0231717 a.u. The AB contribution to the correlation energy is: -0.1807243 a.u. The total correlation energy is -0.227067632760 a.u. Convergence information after 12 iterations: Largest element of residual vector : 0.35733246E-08. Largest element of DIIS residual : 0.23792145E-08. W(mnij) AB contribution = 0.0358665752 a.u. W(abef) AB contribution = 0.0389934853 a.u. W(mbej) AB contribution = -0.1022392034 a.u. After 13 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000000 0.0000000007 3 6 T2 AA 0.0000000000 0.0000000001 3 2 8 6 T2 AB 0.0000000000-0.0000000006 3 3 18 18 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0231717 a.u. The AB contribution to the correlation energy is: -0.1807243 a.u. The total correlation energy is -0.227067632638 a.u. Convergence information after 13 iterations: Largest element of residual vector : 0.66149796E-09. Largest element of DIIS residual : -0.40113243E-09. W(mnij) AB contribution = 0.0358665752 a.u. W(abef) AB contribution = 0.0389934853 a.u. W(mbej) AB contribution = -0.1022392034 a.u. After 14 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000000 0.0000000006 3 6 T2 AA 0.0000000000 0.0000000000 5 2 19 6 T2 AB 0.0000000000 0.0000000001 5 5 6 6 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0231717 a.u. The AB contribution to the correlation energy is: -0.1807243 a.u. The total correlation energy is -0.227067632670 a.u. Convergence information after 14 iterations: Largest element of residual vector : 0.55160635E-09. Largest element of DIIS residual : 0.34633728E-09. W(mnij) AB contribution = 0.0358665752 a.u. W(abef) AB contribution = 0.0389934853 a.u. W(mbej) AB contribution = -0.1022392035 a.u. After 15 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000000 0.0000000002 3 6 T2 AA 0.0000000000 0.0000000000 5 3 18 7 T2 AB 0.0000000000 0.0000000000 5 3 6 18 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0231717 a.u. The AB contribution to the correlation energy is: -0.1807243 a.u. The total correlation energy is -0.227067632676 a.u. Convergence information after 15 iterations: Largest element of residual vector : 0.15630072E-09. Largest element of DIIS residual : 0.49101763E-10. Largest T1 amplitudes for spin case AA: i a i a i a ----------------------------------------------------------------------------- [ 5 22 ] 0.00708 [ 3 6 ] 0.00699 [ 5 18 ]-0.00579 [ 5 20 ] 0.00516 [ 3 11 ]-0.00474 [ 2 8 ]-0.00424 [ 2 6 ]-0.00378 [ 3 7 ] 0.00303 [ 4 16 ]-0.00295 [ 3 9 ] 0.00291 [ 2 11 ] 0.00282 [ 4 15 ]-0.00277 [ 2 10 ] 0.00235 [ 5 19 ]-0.00193 [ 2 13 ] 0.00088 ----------------------------------------------------------------------------- Norm of T1AA vector ( 36 symmetry allowed elements): 0.0163735386. ----------------------------------------------------------------------------- Largest T2 amplitudes for spin case AB: _ _ _ _ _ _ i j a b i j a b i j a b ----------------------------------------------------------------------------- [ 4 4 15 15]-0.05124 [ 5 5 19 19]-0.03617 [ 3 3 8 8]-0.03506 [ 5 5 18 18]-0.03012 [ 4 3 15 8]-0.02868 [ 3 4 8 15]-0.02868 [ 5 5 7 7]-0.02813 [ 3 3 19 19]-0.02591 [ 5 4 20 15]-0.02325 [ 4 5 15 20]-0.02325 [ 5 5 20 20]-0.02270 [ 5 4 18 15]-0.02173 [ 4 5 15 18]-0.02173 [ 5 3 7 19] 0.02159 [ 3 5 19 7] 0.02159 ----------------------------------------------------------------------------- Norm of T2AB vector ( 2762 symmetry allowed elements): 0.2161467004. ----------------------------------------------------------------------------- W(mnij) AB contribution = 0.0358665752 a.u. W(abef) AB contribution = 0.0389934853 a.u. W(mbej) AB contribution = -0.1022392036 a.u. After 16 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000000 0.0000000000 3 6 T2 AA 0.0000000000 0.0000000000 5 4 18 15 T2 AB 0.0000000000 0.0000000000 5 3 6 18 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0231717 a.u. The AB contribution to the correlation energy is: -0.1807243 a.u. The total correlation energy is -0.227067632685 a.u. Convergence information after 16 iterations: Largest element of residual vector : 0.42815787E-10. Largest element of DIIS residual : 0.15149579E-10. W(mnij) AB contribution = 0.0358665752 a.u. W(abef) AB contribution = 0.0389934853 a.u. W(mbej) AB contribution = -0.1022392036 a.u. After 17 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000000 0.0000000000 3 6 T2 AA 0.0000000000 0.0000000000 5 4 18 15 T2 AB 0.0000000000 0.0000000000 5 5 6 6 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0231717 a.u. The AB contribution to the correlation energy is: -0.1807243 a.u. The total correlation energy is -0.227067632686 a.u. Convergence information after 17 iterations: Largest element of residual vector : 0.63216654E-11. Largest element of DIIS residual : 0.26730936E-11. W(mnij) AB contribution = 0.0358665752 a.u. W(abef) AB contribution = 0.0389934853 a.u. W(mbej) AB contribution = -0.1022392036 a.u. After 18 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000000 0.0000000000 5 18 T2 AA 0.0000000000 0.0000000000 5 3 19 6 T2 AB 0.0000000000 0.0000000000 5 5 6 6 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0231717 a.u. The AB contribution to the correlation energy is: -0.1807243 a.u. The total correlation energy is -0.227067632687 a.u. Convergence information after 18 iterations: Largest element of residual vector : 0.13659308E-11. Largest element of DIIS residual : -0.82446626E-12. W(mnij) AB contribution = 0.0358665752 a.u. W(abef) AB contribution = 0.0389934853 a.u. W(mbej) AB contribution = -0.1022392036 a.u. After 19 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000000 0.0000000000 3 6 T2 AA 0.0000000000 0.0000000000 5 3 18 6 T2 AB 0.0000000000 0.0000000000 3 3 6 6 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0231717 a.u. The AB contribution to the correlation energy is: -0.1807243 a.u. The total correlation energy is -0.227067632687 a.u. Convergence information after 19 iterations: Largest element of residual vector : 0.57587182E-12. Largest element of DIIS residual : 0.36828606E-12. Amplitude equations converged in 19iterations. The AA contribution to the correlation energy is: -0.0231717 a.u. The AB contribution to the correlation energy is: -0.1807243 a.u. The total correlation energy is -0.227067632687 a.u. The CC iterations have converged. Summary of iterative solution of CC equations ----------------------------------------------------------- Correlation Total Iteration Energy Energy ----------------------------------------------------------- 0 -0.217252104298 -76.231424377087 DIIS 1 -0.222553898320 -76.236726171109 DIIS 2 -0.225879382572 -76.240051655361 DIIS 3 -0.226774697375 -76.240946970164 DIIS 4 -0.227048987782 -76.241221260571 DIIS 5 -0.227065750042 -76.241238022831 DIIS 6 -0.227068140527 -76.241240413316 DIIS 7 -0.227067515714 -76.241239788503 DIIS 8 -0.227067690268 -76.241239963057 DIIS 9 -0.227067661666 -76.241239934454 DIIS 10 -0.227067638272 -76.241239911061 DIIS 11 -0.227067633492 -76.241239906281 DIIS 12 -0.227067632760 -76.241239905549 DIIS 13 -0.227067632638 -76.241239905427 DIIS 14 -0.227067632670 -76.241239905459 DIIS 15 -0.227067632676 -76.241239905465 DIIS 16 -0.227067632685 -76.241239905474 DIIS 17 -0.227067632686 -76.241239905475 DIIS 18 -0.227067632687 -76.241239905476 DIIS 19 -0.227067632687 -76.241239905476 DIIS ----------------------------------------------------------- A miracle has come to pass. The CC iterations have converged. @CHECKOUT-I, Total execution time : 0.1400 seconds. in runit xvcc 0 GETMEM: Allocated 24 MB of memory in. there are 1 more gradients @CHECKOUT-I, Total execution time : 0.0000 seconds. in runit xsymcor 0 JODA beginning optimization cycle # 2. 1 O 8 15.99491 2 H 1 1.00783 3 H 1 1.00783 Rotational constants (in cm-1): 9.4881929279 14.7115031746 26.7235859616 Rotational constants (in MHz): 284448.9078346344 441039.8315459707 801153.0644399693 @SYMMETRY-I, Point group has changed to C2v . There are 25 basis functions. in runit xjoda 0 One- and two-electron integrals over symmetry-adapted AOs are calculated. Spherical harmonics are used. Integrals less than 0.10E-13 are neglected. Basis function not normalized: Center (as ordered in MOL file): 1 Angular Momentum type : s Offset within angular momentum : 1 : 1.2653122098 Basis function not normalized: Center (as ordered in MOL file): 1 Angular Momentum type : p Offset within angular momentum : 1 : 1.4399227038 Basis function not normalized: Center (as ordered in MOL file): 2 Angular Momentum type : s Offset within angular momentum : 1 : 1.7013118403 Nuclear repulsion energy : 9.1739433923 a.u. required memory for a1 array 4002504 words required memory for a2 array 2008856 words GETMEM: Allocated 30 MB of memory in. @MOLECU-I, One electron integrals required 0.00000 seconds. @TWOEL-I, 3047 integrals of symmetry type I I I I @TWOEL-I, 5200 integrals of symmetry type I J I J @TWOEL-I, 3309 integrals of symmetry type I I J J @TWOEL-I, 1891 integrals of symmetry type I J K L @TWOEL-I, Total number of 2-e integrals 13447. @MOLECU-I, Two electron integrals required 0.07000 seconds. @CHECKOUT-I, Total execution time : 0.0800 seconds. in runit xvmol 0 GETMEM: Allocated 24 MB of memory in. @CHECKOUT-I, Total execution time : 0.0000 seconds. in runit xvmol2ja 0 There are 25 functions in the AO basis. There are 4 irreducible representations. Irrep # of functions 1 12 2 4 3 7 4 2 Parameters for SCF calculation: SCF reference function: RHF Maximum number of iterations: 150 Full symmetry point group: C2v Computational point group: C2v Initial density matrix: MOREAD SCF convergence tolerance: 10**(-12) DIIS convergence acceleration: ON Latest start for DIIS: 8 DIIS order: 6 Memory information: 73338 words required. Fock matrices are constructed from AO integral file. GETMEM: Allocated 0 MB of memory in. Initialization and symmetry analysis required 0.000 seconds. @INITGES-I, Occupancies from core Hamiltonian: Alpha population by irrep: 3 1 1 0 Beta population by irrep: 3 1 1 0 -------------------------------------------------------------------- Iteration Total Energy Largest Density Difference -------------------------------------------------------------------- processed 3047 ao basis integrals from 6 buffers. processed 3309 ao basis integrals from 6 buffers. processed 5200 ao basis integrals from 9 buffers. 0 9.1739433923 0.0000000000D+00 current occupation vector 3 1 1 0 3 1 1 0 processed 3047 ao basis integrals from 6 buffers. processed 3309 ao basis integrals from 6 buffers. processed 5200 ao basis integrals from 9 buffers. 1 -67.9408958751 0.2682489117D+01 largest error matrix element: 0.3961783290D+01 norm of error vector: 0.1042510423D+02 current occupation vector 3 1 1 0 3 1 1 0 processed 3047 ao basis integrals from 6 buffers. processed 3309 ao basis integrals from 6 buffers. processed 5200 ao basis integrals from 9 buffers. 2 -69.7431637399 0.5496901858D+01 largest error matrix element: -0.1520559844D+01 norm of error vector: 0.5253986752D+01 current occupation vector 3 0 2 0 3 0 2 0 processed 3047 ao basis integrals from 6 buffers. processed 3309 ao basis integrals from 6 buffers. processed 5200 ao basis integrals from 9 buffers. 3 -73.1719283996 0.5492096386D+01 largest error matrix element: -0.1417555529D+01 norm of error vector: 0.5234457001D+01 current occupation vector 3 1 1 0 3 1 1 0 processed 3047 ao basis integrals from 6 buffers. processed 3309 ao basis integrals from 6 buffers. processed 5200 ao basis integrals from 9 buffers. 4 -73.3807800623 0.3025274405D+01 largest error matrix element: 0.1137433414D+01 norm of error vector: 0.3952052177D+01 current occupation vector 4 0 1 0 4 0 1 0 processed 3047 ao basis integrals from 6 buffers. processed 3309 ao basis integrals from 6 buffers. processed 5200 ao basis integrals from 9 buffers. 5 -74.6414899092 0.2912590004D+01 largest error matrix element: -0.1144008472D+01 norm of error vector: 0.3889973955D+01 current occupation vector 3 1 1 0 3 1 1 0 processed 3047 ao basis integrals from 6 buffers. processed 3309 ao basis integrals from 6 buffers. processed 5200 ao basis integrals from 9 buffers. 6 -75.4950420309 0.1088836817D+01 largest error matrix element: -0.7829096752D+00 norm of error vector: 0.2394102420D+01 current occupation vector 3 1 1 0 3 1 1 0 processed 3047 ao basis integrals from 6 buffers. processed 3309 ao basis integrals from 6 buffers. processed 5200 ao basis integrals from 9 buffers. 7 -75.8303166722 0.5922596686D+00 largest error matrix element: 0.4569368917D+00 norm of error vector: 0.1528756837D+01 current occupation vector 3 1 1 0 3 1 1 0 processed 3047 ao basis integrals from 6 buffers. processed 3309 ao basis integrals from 6 buffers. processed 5200 ao basis integrals from 9 buffers. 8 -75.9504857853 0.3740906362D+00 largest error matrix element: -0.2851302091D+00 norm of error vector: 0.8744689042D+00 current occupation vector 3 1 1 0 3 1 1 0 processed 3047 ao basis integrals from 6 buffers. processed 3309 ao basis integrals from 6 buffers. processed 5200 ao basis integrals from 9 buffers. 9 -76.0142409486 0.1369819375D+00 largest error matrix element: -0.2149759456D-02 norm of error vector: 0.6505085876D-02 current occupation vector 3 1 1 0 3 1 1 0 processed 3047 ao basis integrals from 6 buffers. processed 3309 ao basis integrals from 6 buffers. processed 5200 ao basis integrals from 9 buffers. 10 -76.0142508266 0.2125611256D-02 largest error matrix element: 0.1132760990D-02 norm of error vector: 0.2746913755D-02 current occupation vector 3 1 1 0 3 1 1 0 processed 3047 ao basis integrals from 6 buffers. processed 3309 ao basis integrals from 6 buffers. processed 5200 ao basis integrals from 9 buffers. 11 -76.0142521475 0.8871414728D-03 largest error matrix element: -0.1155772685D-03 norm of error vector: 0.3145125889D-03 current occupation vector 3 1 1 0 3 1 1 0 processed 3047 ao basis integrals from 6 buffers. processed 3309 ao basis integrals from 6 buffers. processed 5200 ao basis integrals from 9 buffers. 12 -76.0142521780 0.1383963017D-03 largest error matrix element: -0.1685006239D-04 norm of error vector: 0.4140985750D-04 current occupation vector 3 1 1 0 3 1 1 0 processed 3047 ao basis integrals from 6 buffers. processed 3309 ao basis integrals from 6 buffers. processed 5200 ao basis integrals from 9 buffers. 13 -76.0142521784 0.1688474325D-04 largest error matrix element: 0.2514826359D-05 norm of error vector: 0.6457343811D-05 current occupation vector 3 1 1 0 3 1 1 0 processed 3047 ao basis integrals from 6 buffers. processed 3309 ao basis integrals from 6 buffers. processed 5200 ao basis integrals from 9 buffers. 14 -76.0142521784 0.2768780598D-05 largest error matrix element: -0.4575928694D-06 norm of error vector: 0.1104631122D-05 current occupation vector 3 1 1 0 3 1 1 0 processed 3047 ao basis integrals from 6 buffers. processed 3309 ao basis integrals from 6 buffers. processed 5200 ao basis integrals from 9 buffers. 15 -76.0142521784 0.4698580718D-06 largest error matrix element: 0.9711975621D-07 norm of error vector: 0.2975952122D-06 current occupation vector 3 1 1 0 3 1 1 0 processed 3047 ao basis integrals from 6 buffers. processed 3309 ao basis integrals from 6 buffers. processed 5200 ao basis integrals from 9 buffers. 16 -76.0142521784 0.9522201760D-07 largest error matrix element: 0.1631036389D-07 norm of error vector: 0.5574304763D-07 current occupation vector 3 1 1 0 3 1 1 0 processed 3047 ao basis integrals from 6 buffers. processed 3309 ao basis integrals from 6 buffers. processed 5200 ao basis integrals from 9 buffers. 17 -76.0142521784 0.2796943044D-07 largest error matrix element: -0.2835734539D-08 norm of error vector: 0.9576565734D-08 current occupation vector 3 1 1 0 3 1 1 0 processed 3047 ao basis integrals from 6 buffers. processed 3309 ao basis integrals from 6 buffers. processed 5200 ao basis integrals from 9 buffers. 18 -76.0142521784 0.2987114778D-08 largest error matrix element: -0.1511532109D-08 norm of error vector: 0.4368058084D-08 current occupation vector 3 1 1 0 3 1 1 0 processed 3047 ao basis integrals from 6 buffers. processed 3309 ao basis integrals from 6 buffers. processed 5200 ao basis integrals from 9 buffers. 19 -76.0142521784 0.1107770875D-08 largest error matrix element: 0.1603961689D-09 norm of error vector: 0.4150109530D-09 current occupation vector 3 1 1 0 3 1 1 0 processed 3047 ao basis integrals from 6 buffers. processed 3309 ao basis integrals from 6 buffers. processed 5200 ao basis integrals from 9 buffers. 20 -76.0142521784 0.1213180667D-09 largest error matrix element: -0.2692677994D-10 norm of error vector: 0.9320266321D-10 current occupation vector 3 1 1 0 3 1 1 0 processed 3047 ao basis integrals from 6 buffers. processed 3309 ao basis integrals from 6 buffers. processed 5200 ao basis integrals from 9 buffers. 21 -76.0142521784 0.3292915940D-10 largest error matrix element: 0.8243911990D-11 norm of error vector: 0.2037581467D-10 current occupation vector 3 1 1 0 3 1 1 0 processed 3047 ao basis integrals from 6 buffers. processed 3309 ao basis integrals from 6 buffers. processed 5200 ao basis integrals from 9 buffers. 22 -76.0142521784 0.8856027023D-11 largest error matrix element: -0.1553763216D-11 norm of error vector: 0.3191044964D-11 current occupation vector 3 1 1 0 3 1 1 0 processed 3047 ao basis integrals from 6 buffers. processed 3309 ao basis integrals from 6 buffers. processed 5200 ao basis integrals from 9 buffers. 23 -76.0142521784 0.1695532603D-11 largest error matrix element: 0.2343398815D-12 norm of error vector: 0.5506661119D-12 current occupation vector 3 1 1 0 3 1 1 0 SCF has converged. processed 3047 ao basis integrals from 6 buffers. processed 3309 ao basis integrals from 6 buffers. processed 5200 ao basis integrals from 9 buffers. E(SCF)= -76.0142521784 0.2201572258D-12 Eigenvector printing suppressed. @PUTMOS-I, Writing converged MOs to NEWMOS. @PUTMOS-I, Symmetry 1 Full 3 Partial 0 @PUTMOS-I, Symmetry 2 Full 1 Partial 0 @PUTMOS-I, Symmetry 3 Full 1 Partial 3 @PUTMOS-I, Symmetry 4 Full 0 Partial 2 @PUTMOS-I, NEWMOS already exists and will be deleted. @PRJDEN-I, Analyzing reference function density. Trace of projected alpha density matrix = 1.000000000 Alpha part of wavefunction is symmetric. ORBITAL EIGENVALUES (ALPHA) (1H = 27.2116089 eV) MO # E(hartree) E(eV) FULLSYM COMPSYM ---- -------------------- -------------------- ------- --------- 1 1 -20.5521565783 -559.2572465870 A1 A1 (1) 2 2 -1.3328436868 -36.2688211123 A1 A1 (1) 3 17 -0.6962951163 -18.9473103744 B2 B2 (3) 4 3 -0.5677193663 -15.4485573538 A1 A1 (1) 5 13 -0.4934137818 -13.4265828501 B1 B1 (2) +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ 6 4 0.1919009862 5.2219345826 A1 A1 (1) 7 18 0.2564916042 6.9795492155 B2 B2 (3) 8 19 0.7914724879 21.5372397860 B2 B2 (3) 9 5 0.8756195246 23.8270160370 A1 A1 (1) 10 6 1.1719949693 31.8918687224 A1 A1 (1) 11 14 1.2028494692 32.7314693067 B1 B1 (2) 12 20 1.2705028610 34.5724269424 B2 B2 (3) 13 7 1.5604422453 42.4621440691 A1 A1 (1) 14 24 1.6020628710 43.5947082588 A2 A2 (4) 15 15 1.8049350958 49.1151878925 B1 B1 (2) 16 8 2.0343086632 55.3568116979 A1 A1 (1) 17 21 2.0655828954 56.2078338725 B2 B2 (3) 18 22 2.5588123517 69.6294009287 B2 B2 (3) 19 9 2.6155177652 71.1724464632 A1 A1 (1) 20 16 3.3348065263 90.7454509076 B1 B1 (2) 21 25 3.3837669918 92.0777439443 A2 A2 (4) 22 10 3.5756166146 97.2982808452 A1 A1 (1) 23 11 3.9503296993 107.4948267499 A1 A1 (1) 24 23 4.2396776236 115.3684492984 B2 B2 (3) 25 12 26.0950433698 710.0881140598 A1 A1 (1) VSCF finished. @CHECKOUT-I, Total execution time : 0.0300 seconds. in runit xvscf 0 GETMEM: Allocated 24 MB of memory in. Full RHF integral transformation Transformation of IIII integrals : 1 pass through the AO integral file was required. 3047 AO integrals were read. 3548 MO integrals were written to HF2. Transformation of IIJJ integrals : 1 pass through the AO integral file was required. 3309 AO integrals were read. 3592 MO integrals were written to HF2. Transformation of IJIJ integrals : 1 pass through the AO integral file was required. 5200 AO integrals were read. 5593 MO integrals were written to HF2. Transformation of IJKL integrals : 1 pass through the AO integral file was required. 1891 AO integrals were read. 2016 MO integrals were written to HF2. Summary of active molecular orbitals: ------------------------------------------------------------------------ Index Eigenvalue Symmetry Index Eigenvalue Symmetry ------------------------------------------------------------------------ 1 -20.5521566 1 14 26.0950434 1 2 -1.3328437 1 15 1.2028495 2 3 -0.5677194 1 16 1.8049351 2 4 -0.4934138 2 17 3.3348065 2 5 -0.6962951 3 18 0.2564916 3 6 0.1919010 1 19 0.7914725 3 7 0.8756195 1 20 1.2705029 3 8 1.1719950 1 21 2.0655829 3 9 1.5604422 1 22 2.5588124 3 10 2.0343087 1 23 4.2396776 3 11 2.6155178 1 24 1.6020629 4 12 3.5756166 1 25 3.3837670 4 13 3.9503297 1 ------------------------------------------------------------------------ @CHECKOUT-I, Total execution time : 0.0100 seconds. in runit xvtran 0 GETMEM: Allocated 24 MB of memory in. Processing integrals for CCSD calculation. @GMOIAA-I, Processing MO integrals for spin case AA. @GMOIAA-I, Generation of integral list completed. TYPE NUMBER ---- -------- PPPP 6126 PPPH 5760 PPHH 1431 PHPH 933 PHHH 450 HHHH 49 TOTAL 14749 compressed abcd list will be used compressed abcd list will be used @FORMT2-I, Second-order MBPT correlation energies: ---------------------------------------------- E(SCF) = -76.014252178360 a.u. E2(AA) = -0.025997812937 a.u. E2(AB) = -0.165158061603 a.u. E2(TOT) = -0.217153687476 a.u. Total MBPT(2) energy = -76.231405865835 a.u. ---------------------------------------------- Largest T2 amplitudes for spin case AB: _ _ _ _ _ _ i j a b i j a b i j a b ----------------------------------------------------------------------------- [ 4 4 15 15]-0.04706 [ 3 3 8 8]-0.03254 [ 5 5 19 19]-0.03017 [ 4 3 15 8]-0.02940 [ 3 4 8 15]-0.02940 [ 5 5 18 18]-0.02674 [ 5 4 20 15]-0.02377 [ 4 5 15 20]-0.02377 [ 5 5 7 7]-0.02338 [ 5 4 18 15]-0.02304 [ 4 5 15 18]-0.02304 [ 5 5 20 20]-0.02207 [ 3 3 19 19]-0.02195 [ 5 3 18 8]-0.01879 [ 3 5 8 18]-0.01879 ----------------------------------------------------------------------------- Norm of T2AB vector ( 2762 symmetry allowed elements): 0.1938371310. ----------------------------------------------------------------------------- @CHECKOUT-I, Total execution time : 0.0100 seconds. in runit xintprc 0 GETMEM: Allocated 24 MB of memory in. CCSD energy will be calculated. Correlation energies computed from initial T amplitudes: Initial T amplitudes: Largest T2 amplitudes for spin case AB: _ _ _ _ _ _ i j a b i j a b i j a b ----------------------------------------------------------------------------- [ 4 4 15 15]-0.04706 [ 3 3 8 8]-0.03254 [ 5 5 19 19]-0.03017 [ 4 3 15 8]-0.02940 [ 3 4 8 15]-0.02940 [ 5 5 18 18]-0.02674 [ 5 4 20 15]-0.02377 [ 4 5 15 20]-0.02377 [ 5 5 7 7]-0.02338 [ 5 4 18 15]-0.02304 [ 4 5 15 18]-0.02304 [ 5 5 20 20]-0.02207 [ 3 3 19 19]-0.02195 [ 5 3 18 8]-0.01879 [ 3 5 8 18]-0.01879 ----------------------------------------------------------------------------- Norm of T2AB vector ( 2762 symmetry allowed elements): 0.1938371310. ----------------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0259978 a.u. The AB contribution to the correlation energy is: -0.1651581 a.u. The total correlation energy is -0.217153687476 a.u. W(mnij) AB contribution = 0.0284893015 a.u. W(abef) AB contribution = 0.0310383812 a.u. W(mbej) AB contribution = -0.0751278840 a.u. After 1 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0003432683 0.0058300247 5 22 T2 AA 0.0000206566 0.0034416541 4 3 15 8 T2 AB 0.0000084281-0.0036725923 5 5 19 19 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0239171 a.u. The AB contribution to the correlation energy is: -0.1746379 a.u. The total correlation energy is -0.222472055547 a.u. Convergence information after 1 iterations: Largest element of residual vector : 0.58300247E-02. Largest element of DIIS residual : 0.58300247E-02. W(mnij) AB contribution = 0.0324855151 a.u. W(abef) AB contribution = 0.0354439980 a.u. W(mbej) AB contribution = -0.0907363201 a.u. After 2 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000657714-0.0008888535 2 6 T2 AA 0.0000034415 0.0005429863 4 3 15 8 T2 AB 0.0000032940-0.0018070995 5 5 18 18 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0235308 a.u. The AB contribution to the correlation energy is: -0.1787254 a.u. The total correlation energy is -0.225786984373 a.u. Convergence information after 2 iterations: Largest element of residual vector : -0.18070995E-02. Largest element of DIIS residual : -0.21448364E-02. W(mnij) AB contribution = 0.0351808199 a.u. W(abef) AB contribution = 0.0382707323 a.u. W(mbej) AB contribution = -0.0997367906 a.u. After 3 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000324206 0.0008056557 3 6 T2 AA 0.0000015662 0.0002769218 5 4 18 15 T2 AB 0.0000007464-0.0003518315 5 5 19 18 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0232636 a.u. The AB contribution to the correlation energy is: -0.1801530 a.u. The total correlation energy is -0.226680097845 a.u. Convergence information after 3 iterations: Largest element of residual vector : 0.80565573E-03. Largest element of DIIS residual : 0.69429888E-03. W(mnij) AB contribution = 0.0357420064 a.u. W(abef) AB contribution = 0.0388520196 a.u. W(mbej) AB contribution = -0.1018168753 a.u. After 4 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000061408 0.0001601867 3 6 T2 AA 0.0000002338-0.0000348224 5 3 18 7 T2 AB 0.0000001772-0.0001297918 5 5 18 18 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0231863 a.u. The AB contribution to the correlation energy is: -0.1805797 a.u. The total correlation energy is -0.226952341068 a.u. Convergence information after 4 iterations: Largest element of residual vector : 0.16018667E-03. Largest element of DIIS residual : 0.93039300E-04. W(mnij) AB contribution = 0.0358106286 a.u. W(abef) AB contribution = 0.0389176673 a.u. W(mbej) AB contribution = -0.1020497458 a.u. After 5 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000033092 0.0001130759 3 6 T2 AA 0.0000000500-0.0000101981 5 3 18 7 T2 AB 0.0000000368 0.0000223133 5 5 6 6 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0231727 a.u. The AB contribution to the correlation energy is: -0.1806236 a.u. The total correlation energy is -0.226969000196 a.u. Convergence information after 5 iterations: Largest element of residual vector : 0.11307595E-03. Largest element of DIIS residual : 0.76282499E-04. Largest T1 amplitudes for spin case AA: i a i a i a ----------------------------------------------------------------------------- [ 5 22 ] 0.00706 [ 3 6 ] 0.00684 [ 5 18 ]-0.00580 [ 5 20 ] 0.00512 [ 3 11 ]-0.00472 [ 2 8 ]-0.00423 [ 2 6 ]-0.00383 [ 3 7 ] 0.00299 [ 4 16 ]-0.00294 [ 3 9 ] 0.00291 [ 2 11 ] 0.00281 [ 4 15 ]-0.00276 [ 2 10 ] 0.00234 [ 5 19 ]-0.00192 [ 2 13 ] 0.00088 ----------------------------------------------------------------------------- Norm of T1AA vector ( 36 symmetry allowed elements): 0.0162793093. ----------------------------------------------------------------------------- Largest T2 amplitudes for spin case AB: _ _ _ _ _ _ i j a b i j a b i j a b ----------------------------------------------------------------------------- [ 4 4 15 15]-0.05124 [ 5 5 19 19]-0.03614 [ 3 3 8 8]-0.03514 [ 5 5 18 18]-0.02995 [ 4 3 15 8]-0.02871 [ 3 4 8 15]-0.02871 [ 5 5 7 7]-0.02818 [ 3 3 19 19]-0.02588 [ 5 4 20 15]-0.02324 [ 4 5 15 20]-0.02324 [ 5 5 20 20]-0.02269 [ 5 4 18 15]-0.02169 [ 4 5 15 18]-0.02169 [ 5 3 7 19] 0.02157 [ 3 5 19 7] 0.02157 ----------------------------------------------------------------------------- Norm of T2AB vector ( 2762 symmetry allowed elements): 0.2159467510. ----------------------------------------------------------------------------- W(mnij) AB contribution = 0.0358203567 a.u. W(abef) AB contribution = 0.0389283018 a.u. W(mbej) AB contribution = -0.1020850763 a.u. After 6 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000011730 0.0000393345 3 6 T2 AA 0.0000000131-0.0000026140 5 3 18 7 T2 AB 0.0000000115 0.0000085675 5 5 6 6 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0231704 a.u. The AB contribution to the correlation energy is: -0.1806306 a.u. The total correlation energy is -0.226971370862 a.u. Convergence information after 6 iterations: Largest element of residual vector : 0.39334532E-04. Largest element of DIIS residual : 0.16698276E-04. W(mnij) AB contribution = 0.0358171386 a.u. W(abef) AB contribution = 0.0389251983 a.u. W(mbej) AB contribution = -0.1020742056 a.u. After 7 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000004284 0.0000147415 3 6 T2 AA 0.0000000048 0.0000010194 4 3 15 6 T2 AB 0.0000000026-0.0000016166 3 3 6 6 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0231708 a.u. The AB contribution to the correlation energy is: -0.1806291 a.u. The total correlation energy is -0.226970753368 a.u. Convergence information after 7 iterations: Largest element of residual vector : 0.14741477E-04. Largest element of DIIS residual : 0.39106131E-05. W(mnij) AB contribution = 0.0358179015 a.u. W(abef) AB contribution = 0.0389260869 a.u. W(mbej) AB contribution = -0.1020765058 a.u. After 8 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000620 0.0000020923 3 6 T2 AA 0.0000000019 0.0000004739 5 3 18 6 T2 AB 0.0000000011 0.0000010324 5 5 18 18 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0231708 a.u. The AB contribution to the correlation energy is: -0.1806293 a.u. The total correlation energy is -0.226970925934 a.u. Convergence information after 8 iterations: Largest element of residual vector : 0.20923289E-05. Largest element of DIIS residual : 0.69961764E-06. W(mnij) AB contribution = 0.0358175998 a.u. W(abef) AB contribution = 0.0389257718 a.u. W(mbej) AB contribution = -0.1020754694 a.u. After 9 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000112 0.0000003656 3 6 T2 AA 0.0000000005 0.0000001106 5 3 18 6 T2 AB 0.0000000002-0.0000002429 5 5 6 6 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0231709 a.u. The AB contribution to the correlation energy is: -0.1806291 a.u. The total correlation energy is -0.226970897276 a.u. Convergence information after 9 iterations: Largest element of residual vector : 0.36563604E-06. Largest element of DIIS residual : -0.15224478E-06. W(mnij) AB contribution = 0.0358175799 a.u. W(abef) AB contribution = 0.0389257496 a.u. W(mbej) AB contribution = -0.1020753655 a.u. After 10 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000023 0.0000000652 3 6 T2 AA 0.0000000001 0.0000000241 5 3 19 6 T2 AB 0.0000000001 0.0000000492 5 5 18 18 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0231709 a.u. The AB contribution to the correlation energy is: -0.1806290 a.u. The total correlation energy is -0.226970874053 a.u. Convergence information after 10 iterations: Largest element of residual vector : 0.65224876E-07. Largest element of DIIS residual : -0.49902530E-07. Largest T1 amplitudes for spin case AA: i a i a i a ----------------------------------------------------------------------------- [ 5 22 ] 0.00706 [ 3 6 ] 0.00694 [ 5 18 ]-0.00579 [ 5 20 ] 0.00512 [ 3 11 ]-0.00472 [ 2 8 ]-0.00423 [ 2 6 ]-0.00382 [ 3 7 ] 0.00301 [ 4 16 ]-0.00294 [ 3 9 ] 0.00291 [ 2 11 ] 0.00281 [ 4 15 ]-0.00276 [ 2 10 ] 0.00234 [ 5 19 ]-0.00191 [ 2 13 ] 0.00088 ----------------------------------------------------------------------------- Norm of T1AA vector ( 36 symmetry allowed elements): 0.0163129014. ----------------------------------------------------------------------------- Largest T2 amplitudes for spin case AB: _ _ _ _ _ _ i j a b i j a b i j a b ----------------------------------------------------------------------------- [ 4 4 15 15]-0.05123 [ 5 5 19 19]-0.03614 [ 3 3 8 8]-0.03513 [ 5 5 18 18]-0.02995 [ 4 3 15 8]-0.02871 [ 3 4 8 15]-0.02871 [ 5 5 7 7]-0.02818 [ 3 3 19 19]-0.02588 [ 5 4 20 15]-0.02324 [ 4 5 15 20]-0.02324 [ 5 5 20 20]-0.02269 [ 5 4 18 15]-0.02169 [ 4 5 15 18]-0.02169 [ 5 3 7 19] 0.02157 [ 3 5 19 7] 0.02157 ----------------------------------------------------------------------------- Norm of T2AB vector ( 2762 symmetry allowed elements): 0.2159396209. ----------------------------------------------------------------------------- W(mnij) AB contribution = 0.0358175566 a.u. W(abef) AB contribution = 0.0389257265 a.u. W(mbej) AB contribution = -0.1020752901 a.u. After 11 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000004-0.0000000108 3 6 T2 AA 0.0000000000 0.0000000032 5 3 18 6 T2 AB 0.0000000000-0.0000000099 3 3 18 18 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0231709 a.u. The AB contribution to the correlation energy is: -0.1806290 a.u. The total correlation energy is -0.226970869283 a.u. Convergence information after 11 iterations: Largest element of residual vector : -0.10834429E-07. Largest element of DIIS residual : -0.89373351E-08. W(mnij) AB contribution = 0.0358175570 a.u. W(abef) AB contribution = 0.0389257269 a.u. W(mbej) AB contribution = -0.1020752900 a.u. After 12 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000002 0.0000000035 3 6 T2 AA 0.0000000000 0.0000000007 5 3 18 6 T2 AB 0.0000000000 0.0000000029 3 3 6 6 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0231709 a.u. The AB contribution to the correlation energy is: -0.1806290 a.u. The total correlation energy is -0.226970868558 a.u. Convergence information after 12 iterations: Largest element of residual vector : 0.35110567E-08. Largest element of DIIS residual : 0.23535171E-08. W(mnij) AB contribution = 0.0358175565 a.u. W(abef) AB contribution = 0.0389257265 a.u. W(mbej) AB contribution = -0.1020752882 a.u. After 13 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000000 0.0000000006 3 6 T2 AA 0.0000000000 0.0000000001 3 2 8 6 T2 AB 0.0000000000-0.0000000006 3 3 18 18 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0231709 a.u. The AB contribution to the correlation energy is: -0.1806290 a.u. The total correlation energy is -0.226970868438 a.u. Convergence information after 13 iterations: Largest element of residual vector : 0.64943452E-09. Largest element of DIIS residual : -0.39880501E-09. W(mnij) AB contribution = 0.0358175565 a.u. W(abef) AB contribution = 0.0389257265 a.u. W(mbej) AB contribution = -0.1020752883 a.u. After 14 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000000 0.0000000005 3 6 T2 AA 0.0000000000 0.0000000000 5 2 19 6 T2 AB 0.0000000000 0.0000000001 5 5 6 6 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0231709 a.u. The AB contribution to the correlation energy is: -0.1806290 a.u. The total correlation energy is -0.226970868469 a.u. Convergence information after 14 iterations: Largest element of residual vector : 0.54410325E-09. Largest element of DIIS residual : 0.34281323E-09. W(mnij) AB contribution = 0.0358175566 a.u. W(abef) AB contribution = 0.0389257265 a.u. W(mbej) AB contribution = -0.1020752884 a.u. After 15 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000000 0.0000000002 3 6 T2 AA 0.0000000000 0.0000000000 5 3 18 7 T2 AB 0.0000000000 0.0000000000 5 3 6 18 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0231709 a.u. The AB contribution to the correlation energy is: -0.1806290 a.u. The total correlation energy is -0.226970868476 a.u. Convergence information after 15 iterations: Largest element of residual vector : 0.15427787E-09. Largest element of DIIS residual : 0.48571991E-10. Largest T1 amplitudes for spin case AA: i a i a i a ----------------------------------------------------------------------------- [ 5 22 ] 0.00706 [ 3 6 ] 0.00694 [ 5 18 ]-0.00579 [ 5 20 ] 0.00512 [ 3 11 ]-0.00472 [ 2 8 ]-0.00423 [ 2 6 ]-0.00382 [ 3 7 ] 0.00301 [ 4 16 ]-0.00294 [ 3 9 ] 0.00291 [ 2 11 ] 0.00281 [ 4 15 ]-0.00276 [ 2 10 ] 0.00234 [ 5 19 ]-0.00191 [ 2 13 ] 0.00088 ----------------------------------------------------------------------------- Norm of T1AA vector ( 36 symmetry allowed elements): 0.0163128914. ----------------------------------------------------------------------------- Largest T2 amplitudes for spin case AB: _ _ _ _ _ _ i j a b i j a b i j a b ----------------------------------------------------------------------------- [ 4 4 15 15]-0.05123 [ 5 5 19 19]-0.03614 [ 3 3 8 8]-0.03513 [ 5 5 18 18]-0.02995 [ 4 3 15 8]-0.02871 [ 3 4 8 15]-0.02871 [ 5 5 7 7]-0.02818 [ 3 3 19 19]-0.02588 [ 5 4 20 15]-0.02324 [ 4 5 15 20]-0.02324 [ 5 5 20 20]-0.02269 [ 5 4 18 15]-0.02169 [ 4 5 15 18]-0.02169 [ 5 3 7 19] 0.02157 [ 3 5 19 7] 0.02157 ----------------------------------------------------------------------------- Norm of T2AB vector ( 2762 symmetry allowed elements): 0.2159396205. ----------------------------------------------------------------------------- W(mnij) AB contribution = 0.0358175566 a.u. W(abef) AB contribution = 0.0389257265 a.u. W(mbej) AB contribution = -0.1020752885 a.u. After 16 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000000 0.0000000000 3 6 T2 AA 0.0000000000 0.0000000000 5 4 18 15 T2 AB 0.0000000000 0.0000000000 5 3 6 18 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0231709 a.u. The AB contribution to the correlation energy is: -0.1806290 a.u. The total correlation energy is -0.226970868484 a.u. Convergence information after 16 iterations: Largest element of residual vector : 0.42460486E-10. Largest element of DIIS residual : 0.15054686E-10. W(mnij) AB contribution = 0.0358175566 a.u. W(abef) AB contribution = 0.0389257265 a.u. W(mbej) AB contribution = -0.1020752885 a.u. After 17 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000000 0.0000000000 3 6 T2 AA 0.0000000000 0.0000000000 5 4 18 15 T2 AB 0.0000000000 0.0000000000 5 5 6 6 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0231709 a.u. The AB contribution to the correlation energy is: -0.1806290 a.u. The total correlation energy is -0.226970868486 a.u. Convergence information after 17 iterations: Largest element of residual vector : 0.63086064E-11. Largest element of DIIS residual : 0.26539430E-11. W(mnij) AB contribution = 0.0358175566 a.u. W(abef) AB contribution = 0.0389257265 a.u. W(mbej) AB contribution = -0.1020752885 a.u. After 18 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000000 0.0000000000 5 18 T2 AA 0.0000000000 0.0000000000 5 3 19 6 T2 AB 0.0000000000 0.0000000000 5 5 6 6 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0231709 a.u. The AB contribution to the correlation energy is: -0.1806290 a.u. The total correlation energy is -0.226970868486 a.u. Convergence information after 18 iterations: Largest element of residual vector : 0.13583648E-11. Largest element of DIIS residual : -0.81744920E-12. W(mnij) AB contribution = 0.0358175566 a.u. W(abef) AB contribution = 0.0389257265 a.u. W(mbej) AB contribution = -0.1020752885 a.u. After 19 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000000 0.0000000000 3 6 T2 AA 0.0000000000 0.0000000000 5 3 18 6 T2 AB 0.0000000000 0.0000000000 3 3 6 6 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0231709 a.u. The AB contribution to the correlation energy is: -0.1806290 a.u. The total correlation energy is -0.226970868486 a.u. Convergence information after 19 iterations: Largest element of residual vector : 0.57288983E-12. Largest element of DIIS residual : 0.36497991E-12. Amplitude equations converged in 19iterations. The AA contribution to the correlation energy is: -0.0231709 a.u. The AB contribution to the correlation energy is: -0.1806290 a.u. The total correlation energy is -0.226970868486 a.u. The CC iterations have converged. Summary of iterative solution of CC equations ----------------------------------------------------------- Correlation Total Iteration Energy Energy ----------------------------------------------------------- 0 -0.217153687476 -76.231405865835 DIIS 1 -0.222472055547 -76.236724233906 DIIS 2 -0.225786984373 -76.240039162733 DIIS 3 -0.226680097845 -76.240932276205 DIIS 4 -0.226952341068 -76.241204519428 DIIS 5 -0.226969000196 -76.241221178555 DIIS 6 -0.226971370862 -76.241223549222 DIIS 7 -0.226970753368 -76.241222931728 DIIS 8 -0.226970925934 -76.241223104293 DIIS 9 -0.226970897276 -76.241223075636 DIIS 10 -0.226970874053 -76.241223052413 DIIS 11 -0.226970869283 -76.241223047642 DIIS 12 -0.226970868558 -76.241223046917 DIIS 13 -0.226970868438 -76.241223046797 DIIS 14 -0.226970868469 -76.241223046829 DIIS 15 -0.226970868476 -76.241223046835 DIIS 16 -0.226970868484 -76.241223046844 DIIS 17 -0.226970868486 -76.241223046845 DIIS 18 -0.226970868486 -76.241223046846 DIIS 19 -0.226970868486 -76.241223046846 DIIS ----------------------------------------------------------- A miracle has come to pass. The CC iterations have converged. @CHECKOUT-I, Total execution time : 0.1400 seconds. in runit xvcc 0 GETMEM: Allocated 24 MB of memory in. there are 1 more gradients @CHECKOUT-I, Total execution time : 0.0000 seconds. in runit xsymcor 0 JODA beginning optimization cycle # 2. 1 O 8 15.99491 2 H 1 1.00783 3 H 1 1.00783 Rotational constants (in cm-1): 9.4920788061 14.7479335812 26.6347823081 Rotational constants (in MHz): 284565.4035463365 442131.9878141312 798490.7975109785 @SYMMETRY-I, Point group has changed to C2v . There are 25 basis functions. in runit xjoda 0 One- and two-electron integrals over symmetry-adapted AOs are calculated. Spherical harmonics are used. Integrals less than 0.10E-13 are neglected. Basis function not normalized: Center (as ordered in MOL file): 1 Angular Momentum type : s Offset within angular momentum : 1 : 1.2653122098 Basis function not normalized: Center (as ordered in MOL file): 1 Angular Momentum type : p Offset within angular momentum : 1 : 1.4399227038 Basis function not normalized: Center (as ordered in MOL file): 2 Angular Momentum type : s Offset within angular momentum : 1 : 1.7013118403 Nuclear repulsion energy : 9.1754765557 a.u. required memory for a1 array 4002504 words required memory for a2 array 2008856 words GETMEM: Allocated 30 MB of memory in. @MOLECU-I, One electron integrals required 0.01000 seconds. @TWOEL-I, 3047 integrals of symmetry type I I I I @TWOEL-I, 5200 integrals of symmetry type I J I J @TWOEL-I, 3309 integrals of symmetry type I I J J @TWOEL-I, 1891 integrals of symmetry type I J K L @TWOEL-I, Total number of 2-e integrals 13447. @MOLECU-I, Two electron integrals required 0.07000 seconds. @CHECKOUT-I, Total execution time : 0.0800 seconds. in runit xvmol 0 GETMEM: Allocated 24 MB of memory in. @CHECKOUT-I, Total execution time : 0.0100 seconds. in runit xvmol2ja 0 There are 25 functions in the AO basis. There are 4 irreducible representations. Irrep # of functions 1 12 2 4 3 7 4 2 Parameters for SCF calculation: SCF reference function: RHF Maximum number of iterations: 150 Full symmetry point group: C2v Computational point group: C2v Initial density matrix: MOREAD SCF convergence tolerance: 10**(-12) DIIS convergence acceleration: ON Latest start for DIIS: 8 DIIS order: 6 Memory information: 73338 words required. Fock matrices are constructed from AO integral file. GETMEM: Allocated 0 MB of memory in. Initialization and symmetry analysis required 0.000 seconds. @INITGES-I, Occupancies from core Hamiltonian: Alpha population by irrep: 3 1 1 0 Beta population by irrep: 3 1 1 0 -------------------------------------------------------------------- Iteration Total Energy Largest Density Difference -------------------------------------------------------------------- processed 3047 ao basis integrals from 6 buffers. processed 3309 ao basis integrals from 6 buffers. processed 5200 ao basis integrals from 9 buffers. 0 9.1754765557 0.0000000000D+00 current occupation vector 3 1 1 0 3 1 1 0 processed 3047 ao basis integrals from 6 buffers. processed 3309 ao basis integrals from 6 buffers. processed 5200 ao basis integrals from 9 buffers. 1 -67.9402294501 0.2682577707D+01 largest error matrix element: 0.3961850327D+01 norm of error vector: 0.1042580426D+02 current occupation vector 3 1 1 0 3 1 1 0 processed 3047 ao basis integrals from 6 buffers. processed 3309 ao basis integrals from 6 buffers. processed 5200 ao basis integrals from 9 buffers. 2 -69.7402078814 0.5505860514D+01 largest error matrix element: -0.1520781685D+01 norm of error vector: 0.5255114741D+01 current occupation vector 3 0 2 0 3 0 2 0 processed 3047 ao basis integrals from 6 buffers. processed 3309 ao basis integrals from 6 buffers. processed 5200 ao basis integrals from 9 buffers. 3 -73.1710254084 0.5501055990D+01 largest error matrix element: -0.1417563736D+01 norm of error vector: 0.5235333576D+01 current occupation vector 3 1 1 0 3 1 1 0 processed 3047 ao basis integrals from 6 buffers. processed 3309 ao basis integrals from 6 buffers. processed 5200 ao basis integrals from 9 buffers. 4 -73.3795572654 0.3023756780D+01 largest error matrix element: -0.1136591440D+01 norm of error vector: 0.3952869510D+01 current occupation vector 4 0 1 0 4 0 1 0 processed 3047 ao basis integrals from 6 buffers. processed 3309 ao basis integrals from 6 buffers. processed 5200 ao basis integrals from 9 buffers. 5 -74.6408239528 0.2911025104D+01 largest error matrix element: -0.1144095278D+01 norm of error vector: 0.3890924735D+01 current occupation vector 3 1 1 0 3 1 1 0 processed 3047 ao basis integrals from 6 buffers. processed 3309 ao basis integrals from 6 buffers. processed 5200 ao basis integrals from 9 buffers. 6 -75.4946816630 0.1089017509D+01 largest error matrix element: -0.7830532663D+00 norm of error vector: 0.2394820329D+01 current occupation vector 3 1 1 0 3 1 1 0 processed 3047 ao basis integrals from 6 buffers. processed 3309 ao basis integrals from 6 buffers. processed 5200 ao basis integrals from 9 buffers. 7 -75.8301656863 0.5924186872D+00 largest error matrix element: 0.4570530111D+00 norm of error vector: 0.1529400260D+01 current occupation vector 3 1 1 0 3 1 1 0 processed 3047 ao basis integrals from 6 buffers. processed 3309 ao basis integrals from 6 buffers. processed 5200 ao basis integrals from 9 buffers. 8 -75.9504273778 0.3742165725D+00 largest error matrix element: 0.2852225578D+00 norm of error vector: 0.8748450228D+00 current occupation vector 3 1 1 0 3 1 1 0 processed 3047 ao basis integrals from 6 buffers. processed 3309 ao basis integrals from 6 buffers. processed 5200 ao basis integrals from 9 buffers. 9 -76.0142378055 0.1370371853D+00 largest error matrix element: -0.2149225088D-02 norm of error vector: 0.6507781816D-02 current occupation vector 3 1 1 0 3 1 1 0 processed 3047 ao basis integrals from 6 buffers. processed 3309 ao basis integrals from 6 buffers. processed 5200 ao basis integrals from 9 buffers. 10 -76.0142476729 0.2126524686D-02 largest error matrix element: 0.1132516516D-02 norm of error vector: 0.2746554807D-02 current occupation vector 3 1 1 0 3 1 1 0 processed 3047 ao basis integrals from 6 buffers. processed 3309 ao basis integrals from 6 buffers. processed 5200 ao basis integrals from 9 buffers. 11 -76.0142489923 0.8868007640D-03 largest error matrix element: 0.1157063803D-03 norm of error vector: 0.3152113034D-03 current occupation vector 3 1 1 0 3 1 1 0 processed 3047 ao basis integrals from 6 buffers. processed 3309 ao basis integrals from 6 buffers. processed 5200 ao basis integrals from 9 buffers. 12 -76.0142490229 0.1387204352D-03 largest error matrix element: -0.1686453537D-04 norm of error vector: 0.4156159140D-04 current occupation vector 3 1 1 0 3 1 1 0 processed 3047 ao basis integrals from 6 buffers. processed 3309 ao basis integrals from 6 buffers. processed 5200 ao basis integrals from 9 buffers. 13 -76.0142490233 0.1686467210D-04 largest error matrix element: 0.2510356355D-05 norm of error vector: 0.6452346307D-05 current occupation vector 3 1 1 0 3 1 1 0 processed 3047 ao basis integrals from 6 buffers. processed 3309 ao basis integrals from 6 buffers. processed 5200 ao basis integrals from 9 buffers. 14 -76.0142490233 0.2753313485D-05 largest error matrix element: -0.4540390885D-06 norm of error vector: 0.1099012684D-05 current occupation vector 3 1 1 0 3 1 1 0 processed 3047 ao basis integrals from 6 buffers. processed 3309 ao basis integrals from 6 buffers. processed 5200 ao basis integrals from 9 buffers. 15 -76.0142490233 0.4659107240D-06 largest error matrix element: -0.9684205690D-07 norm of error vector: 0.2963663537D-06 current occupation vector 3 1 1 0 3 1 1 0 processed 3047 ao basis integrals from 6 buffers. processed 3309 ao basis integrals from 6 buffers. processed 5200 ao basis integrals from 9 buffers. 16 -76.0142490233 0.9522494326D-07 largest error matrix element: -0.1645470657D-07 norm of error vector: 0.5597072251D-07 current occupation vector 3 1 1 0 3 1 1 0 processed 3047 ao basis integrals from 6 buffers. processed 3309 ao basis integrals from 6 buffers. processed 5200 ao basis integrals from 9 buffers. 17 -76.0142490233 0.2800642029D-07 largest error matrix element: -0.2863821923D-08 norm of error vector: 0.9629895609D-08 current occupation vector 3 1 1 0 3 1 1 0 processed 3047 ao basis integrals from 6 buffers. processed 3309 ao basis integrals from 6 buffers. processed 5200 ao basis integrals from 9 buffers. 18 -76.0142490233 0.3026920270D-08 largest error matrix element: 0.1521044893D-08 norm of error vector: 0.4381773141D-08 current occupation vector 3 1 1 0 3 1 1 0 processed 3047 ao basis integrals from 6 buffers. processed 3309 ao basis integrals from 6 buffers. processed 5200 ao basis integrals from 9 buffers. 19 -76.0142490233 0.1116203130D-08 largest error matrix element: 0.1614519404D-09 norm of error vector: 0.4179516191D-09 current occupation vector 3 1 1 0 3 1 1 0 processed 3047 ao basis integrals from 6 buffers. processed 3309 ao basis integrals from 6 buffers. processed 5200 ao basis integrals from 9 buffers. 20 -76.0142490233 0.1227850599D-09 largest error matrix element: 0.2711018893D-10 norm of error vector: 0.9419196022D-10 current occupation vector 3 1 1 0 3 1 1 0 processed 3047 ao basis integrals from 6 buffers. processed 3309 ao basis integrals from 6 buffers. processed 5200 ao basis integrals from 9 buffers. 21 -76.0142490233 0.3332534249D-10 largest error matrix element: 0.8268892923D-11 norm of error vector: 0.2045268307D-10 current occupation vector 3 1 1 0 3 1 1 0 processed 3047 ao basis integrals from 6 buffers. processed 3309 ao basis integrals from 6 buffers. processed 5200 ao basis integrals from 9 buffers. 22 -76.0142490233 0.8834932785D-11 largest error matrix element: -0.1568402324D-11 norm of error vector: 0.3221898357D-11 current occupation vector 3 1 1 0 3 1 1 0 processed 3047 ao basis integrals from 6 buffers. processed 3309 ao basis integrals from 6 buffers. processed 5200 ao basis integrals from 9 buffers. 23 -76.0142490233 0.1712852082D-11 largest error matrix element: 0.2247651754D-12 norm of error vector: 0.5380671978D-12 current occupation vector 3 1 1 0 3 1 1 0 SCF has converged. processed 3047 ao basis integrals from 6 buffers. processed 3309 ao basis integrals from 6 buffers. processed 5200 ao basis integrals from 9 buffers. E(SCF)= -76.0142490233 0.2247091402D-12 Eigenvector printing suppressed. @PUTMOS-I, Writing converged MOs to NEWMOS. @PUTMOS-I, Symmetry 1 Full 3 Partial 0 @PUTMOS-I, Symmetry 2 Full 1 Partial 0 @PUTMOS-I, Symmetry 3 Full 1 Partial 3 @PUTMOS-I, Symmetry 4 Full 0 Partial 2 @PUTMOS-I, NEWMOS already exists and will be deleted. @PRJDEN-I, Analyzing reference function density. Trace of projected alpha density matrix = 1.000000000 Alpha part of wavefunction is symmetric. ORBITAL EIGENVALUES (ALPHA) (1H = 27.2116089 eV) MO # E(hartree) E(eV) FULLSYM COMPSYM ---- -------------------- -------------------- ------- --------- 1 1 -20.5522224134 -559.2590380660 A1 A1 (1) 2 2 -1.3330346935 -36.2740187116 A1 A1 (1) 3 17 -0.6960477233 -18.9405784134 B2 B2 (3) 4 3 -0.5680712248 -15.4581319879 A1 A1 (1) 5 13 -0.4934798817 -13.4283815336 B1 B1 (2) +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ 6 4 0.1918833584 5.2214549007 A1 A1 (1) 7 18 0.2565278392 6.9805352298 B2 B2 (3) 8 19 0.7909899619 21.5241094777 B2 B2 (3) 9 5 0.8764905615 23.8507183524 A1 A1 (1) 10 6 1.1721158516 31.8951581238 A1 A1 (1) 11 14 1.2028081390 32.7303446443 B1 B1 (2) 12 20 1.2706421473 34.5762171469 B2 B2 (3) 13 7 1.5587358983 42.4157116223 A1 A1 (1) 14 24 1.6026384067 43.6103695100 A2 A2 (4) 15 15 1.8040454012 49.0909778720 B1 B1 (2) 16 8 2.0339738827 55.3477017807 A1 A1 (1) 17 21 2.0668280821 56.2417174068 B2 B2 (3) 18 22 2.5587095950 69.6266047538 B2 B2 (3) 19 9 2.6160562817 71.1871003641 A1 A1 (1) 20 16 3.3358067575 90.7726688061 B1 B1 (2) 21 25 3.3832357079 92.0632868542 A2 A2 (4) 22 10 3.5764213754 97.3201796805 A1 A1 (1) 23 11 3.9491654804 107.4631464814 A1 A1 (1) 24 23 4.2407796672 115.3984376779 B2 B2 (3) 25 12 26.0950785951 710.0890725973 A1 A1 (1) VSCF finished. @CHECKOUT-I, Total execution time : 0.0300 seconds. in runit xvscf 0 GETMEM: Allocated 24 MB of memory in. Full RHF integral transformation Transformation of IIII integrals : 1 pass through the AO integral file was required. 3047 AO integrals were read. 3548 MO integrals were written to HF2. Transformation of IIJJ integrals : 1 pass through the AO integral file was required. 3309 AO integrals were read. 3592 MO integrals were written to HF2. Transformation of IJIJ integrals : 1 pass through the AO integral file was required. 5200 AO integrals were read. 5593 MO integrals were written to HF2. Transformation of IJKL integrals : 1 pass through the AO integral file was required. 1891 AO integrals were read. 2016 MO integrals were written to HF2. Summary of active molecular orbitals: ------------------------------------------------------------------------ Index Eigenvalue Symmetry Index Eigenvalue Symmetry ------------------------------------------------------------------------ 1 -20.5522224 1 14 26.0950786 1 2 -1.3330347 1 15 1.2028081 2 3 -0.5680712 1 16 1.8040454 2 4 -0.4934799 2 17 3.3358068 2 5 -0.6960477 3 18 0.2565278 3 6 0.1918834 1 19 0.7909900 3 7 0.8764906 1 20 1.2706421 3 8 1.1721159 1 21 2.0668281 3 9 1.5587359 1 22 2.5587096 3 10 2.0339739 1 23 4.2407797 3 11 2.6160563 1 24 1.6026384 4 12 3.5764214 1 25 3.3832357 4 13 3.9491655 1 ------------------------------------------------------------------------ @CHECKOUT-I, Total execution time : 0.0100 seconds. in runit xvtran 0 GETMEM: Allocated 24 MB of memory in. Processing integrals for CCSD calculation. @GMOIAA-I, Processing MO integrals for spin case AA. @GMOIAA-I, Generation of integral list completed. TYPE NUMBER ---- -------- PPPP 6126 PPPH 5760 PPHH 1431 PHPH 933 PHHH 450 HHHH 49 TOTAL 14749 compressed abcd list will be used compressed abcd list will be used @FORMT2-I, Second-order MBPT correlation energies: ---------------------------------------------- E(SCF) = -76.014249023294 a.u. E2(AA) = -0.025999469044 a.u. E2(AB) = -0.165163085365 a.u. E2(TOT) = -0.217162023453 a.u. Total MBPT(2) energy = -76.231411046747 a.u. ---------------------------------------------- Largest T2 amplitudes for spin case AB: _ _ _ _ _ _ i j a b i j a b i j a b ----------------------------------------------------------------------------- [ 4 4 15 15]-0.04706 [ 3 3 8 8]-0.03246 [ 5 5 19 19]-0.03017 [ 4 3 15 8]-0.02937 [ 3 4 8 15]-0.02937 [ 5 5 18 18]-0.02676 [ 5 4 20 15]-0.02378 [ 4 5 15 20]-0.02378 [ 5 5 7 7]-0.02332 [ 5 4 18 15]-0.02305 [ 4 5 15 18]-0.02305 [ 5 5 20 20]-0.02208 [ 3 3 19 19]-0.02196 [ 5 3 18 8]-0.01876 [ 3 5 8 18]-0.01876 ----------------------------------------------------------------------------- Norm of T2AB vector ( 2762 symmetry allowed elements): 0.1938389330. ----------------------------------------------------------------------------- @CHECKOUT-I, Total execution time : 0.0100 seconds. in runit xintprc 0 GETMEM: Allocated 24 MB of memory in. CCSD energy will be calculated. Correlation energies computed from initial T amplitudes: Initial T amplitudes: Largest T2 amplitudes for spin case AB: _ _ _ _ _ _ i j a b i j a b i j a b ----------------------------------------------------------------------------- [ 4 4 15 15]-0.04706 [ 3 3 8 8]-0.03246 [ 5 5 19 19]-0.03017 [ 4 3 15 8]-0.02937 [ 3 4 8 15]-0.02937 [ 5 5 18 18]-0.02676 [ 5 4 20 15]-0.02378 [ 4 5 15 20]-0.02378 [ 5 5 7 7]-0.02332 [ 5 4 18 15]-0.02305 [ 4 5 15 18]-0.02305 [ 5 5 20 20]-0.02208 [ 3 3 19 19]-0.02196 [ 5 3 18 8]-0.01876 [ 3 5 8 18]-0.01876 ----------------------------------------------------------------------------- Norm of T2AB vector ( 2762 symmetry allowed elements): 0.1938389330. ----------------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0259995 a.u. The AB contribution to the correlation energy is: -0.1651631 a.u. The total correlation energy is -0.217162023453 a.u. W(mnij) AB contribution = 0.0284899491 a.u. W(abef) AB contribution = 0.0310394509 a.u. W(mbej) AB contribution = -0.0751289410 a.u. After 1 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0003433716 0.0058303269 5 22 T2 AA 0.0000206569 0.0034361867 4 3 15 8 T2 AB 0.0000084271-0.0036738411 5 5 19 19 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0239186 a.u. The AB contribution to the correlation energy is: -0.1746417 a.u. The total correlation energy is -0.222478867994 a.u. Convergence information after 1 iterations: Largest element of residual vector : 0.58303269E-02. Largest element of DIIS residual : 0.58303269E-02. W(mnij) AB contribution = 0.0324851667 a.u. W(abef) AB contribution = 0.0354439530 a.u. W(mbej) AB contribution = -0.0907343475 a.u. After 2 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000657296-0.0008871350 2 6 T2 AA 0.0000034409 0.0005417778 4 3 15 8 T2 AB 0.0000032937-0.0018093818 5 5 18 18 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0235324 a.u. The AB contribution to the correlation energy is: -0.1787291 a.u. The total correlation energy is -0.225793890365 a.u. Convergence information after 2 iterations: Largest element of residual vector : -0.18093818E-02. Largest element of DIIS residual : -0.21470461E-02. W(mnij) AB contribution = 0.0351797101 a.u. W(abef) AB contribution = 0.0382700298 a.u. W(mbej) AB contribution = -0.0997321405 a.u. After 3 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000324101 0.0008046614 3 6 T2 AA 0.0000015667 0.0002770953 5 4 18 15 T2 AB 0.0000007465-0.0003523196 5 5 19 18 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0232652 a.u. The AB contribution to the correlation energy is: -0.1801561 a.u. The total correlation energy is -0.226686562671 a.u. Convergence information after 3 iterations: Largest element of residual vector : 0.80466141E-03. Largest element of DIIS residual : 0.69325344E-03. W(mnij) AB contribution = 0.0357410061 a.u. W(abef) AB contribution = 0.0388514906 a.u. W(mbej) AB contribution = -0.1018126903 a.u. After 4 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000061181 0.0001593591 3 6 T2 AA 0.0000002339-0.0000349023 5 3 18 7 T2 AB 0.0000001772-0.0001299965 5 5 18 18 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0231880 a.u. The AB contribution to the correlation energy is: -0.1805829 a.u. The total correlation energy is -0.226958873443 a.u. Convergence information after 4 iterations: Largest element of residual vector : 0.15935913E-03. Largest element of DIIS residual : 0.92505622E-04. W(mnij) AB contribution = 0.0358095972 a.u. W(abef) AB contribution = 0.0389171170 a.u. W(mbej) AB contribution = -0.1020454771 a.u. After 5 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000032978 0.0001126771 3 6 T2 AA 0.0000000500-0.0000102120 5 3 18 7 T2 AB 0.0000000367 0.0000222541 5 5 6 6 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0231743 a.u. The AB contribution to the correlation energy is: -0.1806268 a.u. The total correlation energy is -0.226975521513 a.u. Convergence information after 5 iterations: Largest element of residual vector : 0.11267709E-03. Largest element of DIIS residual : 0.76037633E-04. Largest T1 amplitudes for spin case AA: i a i a i a ----------------------------------------------------------------------------- [ 5 22 ] 0.00706 [ 3 6 ] 0.00684 [ 5 18 ]-0.00581 [ 5 20 ] 0.00512 [ 3 11 ]-0.00472 [ 2 8 ]-0.00423 [ 2 6 ]-0.00382 [ 3 7 ] 0.00299 [ 4 16 ]-0.00294 [ 3 9 ] 0.00290 [ 2 11 ] 0.00282 [ 4 15 ]-0.00276 [ 2 10 ] 0.00233 [ 5 19 ]-0.00193 [ 2 13 ] 0.00088 ----------------------------------------------------------------------------- Norm of T1AA vector ( 36 symmetry allowed elements): 0.0162800337. ----------------------------------------------------------------------------- Largest T2 amplitudes for spin case AB: _ _ _ _ _ _ i j a b i j a b i j a b ----------------------------------------------------------------------------- [ 4 4 15 15]-0.05124 [ 5 5 19 19]-0.03614 [ 3 3 8 8]-0.03506 [ 5 5 18 18]-0.02997 [ 4 3 15 8]-0.02868 [ 3 4 8 15]-0.02868 [ 5 5 7 7]-0.02812 [ 3 3 19 19]-0.02590 [ 5 4 20 15]-0.02326 [ 4 5 15 20]-0.02326 [ 5 5 20 20]-0.02271 [ 5 4 18 15]-0.02170 [ 4 5 15 18]-0.02170 [ 5 3 7 19] 0.02155 [ 3 5 19 7] 0.02155 ----------------------------------------------------------------------------- Norm of T2AB vector ( 2762 symmetry allowed elements): 0.2159438511. ----------------------------------------------------------------------------- W(mnij) AB contribution = 0.0358193353 a.u. W(abef) AB contribution = 0.0389277614 a.u. W(mbej) AB contribution = -0.1020808431 a.u. After 6 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000011687 0.0000391900 3 6 T2 AA 0.0000000131-0.0000026139 5 3 18 7 T2 AB 0.0000000115 0.0000085608 5 5 6 6 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0231720 a.u. The AB contribution to the correlation energy is: -0.1806338 a.u. The total correlation energy is -0.226977892828 a.u. Convergence information after 6 iterations: Largest element of residual vector : 0.39190011E-04. Largest element of DIIS residual : 0.16673374E-04. W(mnij) AB contribution = 0.0358161311 a.u. W(abef) AB contribution = 0.0389246705 a.u. W(mbej) AB contribution = -0.1020700204 a.u. After 7 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000004277 0.0000147156 3 6 T2 AA 0.0000000048 0.0000010145 4 3 15 6 T2 AB 0.0000000026-0.0000016203 3 3 6 6 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0231725 a.u. The AB contribution to the correlation energy is: -0.1806324 a.u. The total correlation energy is -0.226977277966 a.u. Convergence information after 7 iterations: Largest element of residual vector : 0.14715580E-04. Largest element of DIIS residual : 0.39114430E-05. W(mnij) AB contribution = 0.0358168931 a.u. W(abef) AB contribution = 0.0389255580 a.u. W(mbej) AB contribution = -0.1020723188 a.u. After 8 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000620 0.0000020921 3 6 T2 AA 0.0000000019 0.0000004728 5 3 18 6 T2 AB 0.0000000011 0.0000010319 5 5 18 18 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0231725 a.u. The AB contribution to the correlation energy is: -0.1806325 a.u. The total correlation energy is -0.226977450297 a.u. Convergence information after 8 iterations: Largest element of residual vector : 0.20921359E-05. Largest element of DIIS residual : 0.70011282E-06. W(mnij) AB contribution = 0.0358165922 a.u. W(abef) AB contribution = 0.0389252436 a.u. W(mbej) AB contribution = -0.1020712848 a.u. After 9 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000112 0.0000003661 3 6 T2 AA 0.0000000005 0.0000001104 5 3 18 6 T2 AB 0.0000000002-0.0000002423 5 5 6 6 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0231725 a.u. The AB contribution to the correlation energy is: -0.1806323 a.u. The total correlation energy is -0.226977421844 a.u. Convergence information after 9 iterations: Largest element of residual vector : 0.36609749E-06. Largest element of DIIS residual : -0.15219530E-06. W(mnij) AB contribution = 0.0358165723 a.u. W(abef) AB contribution = 0.0389252215 a.u. W(mbej) AB contribution = -0.1020711813 a.u. After 10 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000023 0.0000000653 3 6 T2 AA 0.0000000001 0.0000000241 5 3 19 6 T2 AB 0.0000000001 0.0000000493 5 5 18 18 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0231725 a.u. The AB contribution to the correlation energy is: -0.1806323 a.u. The total correlation energy is -0.226977398699 a.u. Convergence information after 10 iterations: Largest element of residual vector : 0.65262787E-07. Largest element of DIIS residual : -0.49672337E-07. Largest T1 amplitudes for spin case AA: i a i a i a ----------------------------------------------------------------------------- [ 5 22 ] 0.00706 [ 3 6 ] 0.00693 [ 5 18 ]-0.00580 [ 5 20 ] 0.00513 [ 3 11 ]-0.00472 [ 2 8 ]-0.00422 [ 2 6 ]-0.00380 [ 3 7 ] 0.00301 [ 4 16 ]-0.00294 [ 3 9 ] 0.00291 [ 2 11 ] 0.00282 [ 4 15 ]-0.00276 [ 2 10 ] 0.00234 [ 5 19 ]-0.00192 [ 2 13 ] 0.00088 ----------------------------------------------------------------------------- Norm of T1AA vector ( 36 symmetry allowed elements): 0.0163134427. ----------------------------------------------------------------------------- Largest T2 amplitudes for spin case AB: _ _ _ _ _ _ i j a b i j a b i j a b ----------------------------------------------------------------------------- [ 4 4 15 15]-0.05123 [ 5 5 19 19]-0.03614 [ 3 3 8 8]-0.03506 [ 5 5 18 18]-0.02997 [ 4 3 15 8]-0.02868 [ 3 4 8 15]-0.02868 [ 5 5 7 7]-0.02811 [ 3 3 19 19]-0.02590 [ 5 4 20 15]-0.02326 [ 4 5 15 20]-0.02326 [ 5 5 20 20]-0.02271 [ 5 4 18 15]-0.02170 [ 4 5 15 18]-0.02170 [ 5 3 7 19] 0.02155 [ 3 5 19 7] 0.02155 ----------------------------------------------------------------------------- Norm of T2AB vector ( 2762 symmetry allowed elements): 0.2159367636. ----------------------------------------------------------------------------- W(mnij) AB contribution = 0.0358165491 a.u. W(abef) AB contribution = 0.0389251985 a.u. W(mbej) AB contribution = -0.1020711061 a.u. After 11 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000004-0.0000000108 3 6 T2 AA 0.0000000000 0.0000000032 5 3 18 6 T2 AB 0.0000000000-0.0000000099 3 3 18 18 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0231725 a.u. The AB contribution to the correlation energy is: -0.1806323 a.u. The total correlation energy is -0.226977393943 a.u. Convergence information after 11 iterations: Largest element of residual vector : -0.10800169E-07. Largest element of DIIS residual : -0.89209235E-08. W(mnij) AB contribution = 0.0358165495 a.u. W(abef) AB contribution = 0.0389251989 a.u. W(mbej) AB contribution = -0.1020711059 a.u. After 12 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000002 0.0000000035 3 6 T2 AA 0.0000000000 0.0000000007 5 3 18 6 T2 AB 0.0000000000 0.0000000029 3 3 6 6 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0231725 a.u. The AB contribution to the correlation energy is: -0.1806323 a.u. The total correlation energy is -0.226977393220 a.u. Convergence information after 12 iterations: Largest element of residual vector : 0.35124614E-08. Largest element of DIIS residual : 0.23570184E-08. W(mnij) AB contribution = 0.0358165490 a.u. W(abef) AB contribution = 0.0389251984 a.u. W(mbej) AB contribution = -0.1020711042 a.u. After 13 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000000 0.0000000006 3 6 T2 AA 0.0000000000 0.0000000001 3 2 8 6 T2 AB 0.0000000000-0.0000000006 3 3 18 18 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0231725 a.u. The AB contribution to the correlation energy is: -0.1806323 a.u. The total correlation energy is -0.226977393100 a.u. Convergence information after 13 iterations: Largest element of residual vector : 0.64950759E-09. Largest element of DIIS residual : -0.39815341E-09. W(mnij) AB contribution = 0.0358165490 a.u. W(abef) AB contribution = 0.0389251985 a.u. W(mbej) AB contribution = -0.1020711043 a.u. After 14 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000000 0.0000000005 3 6 T2 AA 0.0000000000 0.0000000000 5 2 19 6 T2 AB 0.0000000000 0.0000000001 5 5 6 6 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0231725 a.u. The AB contribution to the correlation energy is: -0.1806323 a.u. The total correlation energy is -0.226977393131 a.u. Convergence information after 14 iterations: Largest element of residual vector : 0.54445271E-09. Largest element of DIIS residual : 0.34329797E-09. W(mnij) AB contribution = 0.0358165491 a.u. W(abef) AB contribution = 0.0389251985 a.u. W(mbej) AB contribution = -0.1020711043 a.u. After 15 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000000 0.0000000002 3 6 T2 AA 0.0000000000 0.0000000000 5 3 18 7 T2 AB 0.0000000000 0.0000000000 5 3 6 18 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0231725 a.u. The AB contribution to the correlation energy is: -0.1806323 a.u. The total correlation energy is -0.226977393137 a.u. Convergence information after 15 iterations: Largest element of residual vector : 0.15460547E-09. Largest element of DIIS residual : 0.48600051E-10. Largest T1 amplitudes for spin case AA: i a i a i a ----------------------------------------------------------------------------- [ 5 22 ] 0.00706 [ 3 6 ] 0.00693 [ 5 18 ]-0.00580 [ 5 20 ] 0.00513 [ 3 11 ]-0.00472 [ 2 8 ]-0.00422 [ 2 6 ]-0.00380 [ 3 7 ] 0.00301 [ 4 16 ]-0.00294 [ 3 9 ] 0.00291 [ 2 11 ] 0.00282 [ 4 15 ]-0.00276 [ 2 10 ] 0.00234 [ 5 19 ]-0.00192 [ 2 13 ] 0.00088 ----------------------------------------------------------------------------- Norm of T1AA vector ( 36 symmetry allowed elements): 0.0163134328. ----------------------------------------------------------------------------- Largest T2 amplitudes for spin case AB: _ _ _ _ _ _ i j a b i j a b i j a b ----------------------------------------------------------------------------- [ 4 4 15 15]-0.05123 [ 5 5 19 19]-0.03614 [ 3 3 8 8]-0.03506 [ 5 5 18 18]-0.02997 [ 4 3 15 8]-0.02868 [ 3 4 8 15]-0.02868 [ 5 5 7 7]-0.02811 [ 3 3 19 19]-0.02590 [ 5 4 20 15]-0.02326 [ 4 5 15 20]-0.02326 [ 5 5 20 20]-0.02271 [ 5 4 18 15]-0.02170 [ 4 5 15 18]-0.02170 [ 5 3 7 19] 0.02155 [ 3 5 19 7] 0.02155 ----------------------------------------------------------------------------- Norm of T2AB vector ( 2762 symmetry allowed elements): 0.2159367632. ----------------------------------------------------------------------------- W(mnij) AB contribution = 0.0358165491 a.u. W(abef) AB contribution = 0.0389251985 a.u. W(mbej) AB contribution = -0.1020711044 a.u. After 16 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000000 0.0000000000 3 6 T2 AA 0.0000000000 0.0000000000 5 4 18 15 T2 AB 0.0000000000 0.0000000000 5 3 6 18 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0231725 a.u. The AB contribution to the correlation energy is: -0.1806323 a.u. The total correlation energy is -0.226977393145 a.u. Convergence information after 16 iterations: Largest element of residual vector : 0.42515508E-10. Largest element of DIIS residual : 0.15052614E-10. W(mnij) AB contribution = 0.0358165491 a.u. W(abef) AB contribution = 0.0389251985 a.u. W(mbej) AB contribution = -0.1020711044 a.u. After 17 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000000 0.0000000000 3 6 T2 AA 0.0000000000 0.0000000000 5 4 18 15 T2 AB 0.0000000000 0.0000000000 5 5 6 6 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0231725 a.u. The AB contribution to the correlation energy is: -0.1806323 a.u. The total correlation energy is -0.226977393147 a.u. Convergence information after 17 iterations: Largest element of residual vector : 0.63138583E-11. Largest element of DIIS residual : 0.26474023E-11. W(mnij) AB contribution = 0.0358165491 a.u. W(abef) AB contribution = 0.0389251985 a.u. W(mbej) AB contribution = -0.1020711044 a.u. After 18 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000000 0.0000000000 5 18 T2 AA 0.0000000000 0.0000000000 5 3 19 6 T2 AB 0.0000000000 0.0000000000 5 5 6 6 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0231725 a.u. The AB contribution to the correlation energy is: -0.1806323 a.u. The total correlation energy is -0.226977393148 a.u. Convergence information after 18 iterations: Largest element of residual vector : 0.13533862E-11. Largest element of DIIS residual : -0.81902739E-12. W(mnij) AB contribution = 0.0358165491 a.u. W(abef) AB contribution = 0.0389251985 a.u. W(mbej) AB contribution = -0.1020711044 a.u. After 19 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000000 0.0000000000 3 6 T2 AA 0.0000000000 0.0000000000 5 3 18 6 T2 AB 0.0000000000 0.0000000000 3 3 6 6 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0231725 a.u. The AB contribution to the correlation energy is: -0.1806323 a.u. The total correlation energy is -0.226977393148 a.u. Convergence information after 19 iterations: Largest element of residual vector : 0.57078300E-12. Largest element of DIIS residual : 0.36300107E-12. Amplitude equations converged in 19iterations. The AA contribution to the correlation energy is: -0.0231725 a.u. The AB contribution to the correlation energy is: -0.1806323 a.u. The total correlation energy is -0.226977393148 a.u. The CC iterations have converged. Summary of iterative solution of CC equations ----------------------------------------------------------- Correlation Total Iteration Energy Energy ----------------------------------------------------------- 0 -0.217162023453 -76.231411046747 DIIS 1 -0.222478867994 -76.236727891288 DIIS 2 -0.225793890365 -76.240042913659 DIIS 3 -0.226686562671 -76.240935585965 DIIS 4 -0.226958873443 -76.241207896737 DIIS 5 -0.226975521513 -76.241224544806 DIIS 6 -0.226977892828 -76.241226916122 DIIS 7 -0.226977277966 -76.241226301260 DIIS 8 -0.226977450297 -76.241226473591 DIIS 9 -0.226977421844 -76.241226445137 DIIS 10 -0.226977398699 -76.241226421993 DIIS 11 -0.226977393943 -76.241226417237 DIIS 12 -0.226977393220 -76.241226416513 DIIS 13 -0.226977393100 -76.241226416393 DIIS 14 -0.226977393131 -76.241226416424 DIIS 15 -0.226977393137 -76.241226416431 DIIS 16 -0.226977393145 -76.241226416439 DIIS 17 -0.226977393147 -76.241226416441 DIIS 18 -0.226977393148 -76.241226416441 DIIS 19 -0.226977393148 -76.241226416441 DIIS ----------------------------------------------------------- A miracle has come to pass. The CC iterations have converged. @CHECKOUT-I, Total execution time : 0.1400 seconds. in runit xvcc 0 GETMEM: Allocated 24 MB of memory in. there are 1 more gradients @CHECKOUT-I, Total execution time : 0.0100 seconds. in runit xsymcor 0 JODA beginning optimization cycle # 2. 1 O 8 15.99491 2 H 1 1.00783 3 H 1 1.00783 Rotational constants (in cm-1): 9.4618991775 14.6752075872 26.6347823081 Rotational constants (in MHz): 283660.6409160520 439951.7170586930 798490.7975109785 @SYMMETRY-I, Point group has changed to C2v . There are 25 basis functions. in runit xjoda 0 One- and two-electron integrals over symmetry-adapted AOs are calculated. Spherical harmonics are used. Integrals less than 0.10E-13 are neglected. Basis function not normalized: Center (as ordered in MOL file): 1 Angular Momentum type : s Offset within angular momentum : 1 : 1.2653122098 Basis function not normalized: Center (as ordered in MOL file): 1 Angular Momentum type : p Offset within angular momentum : 1 : 1.4399227038 Basis function not normalized: Center (as ordered in MOL file): 2 Angular Momentum type : s Offset within angular momentum : 1 : 1.7013118403 Nuclear repulsion energy : 9.1611720834 a.u. required memory for a1 array 4002504 words required memory for a2 array 2008856 words GETMEM: Allocated 30 MB of memory in. @MOLECU-I, One electron integrals required 0.00000 seconds. @TWOEL-I, 3047 integrals of symmetry type I I I I @TWOEL-I, 5200 integrals of symmetry type I J I J @TWOEL-I, 3309 integrals of symmetry type I I J J @TWOEL-I, 1891 integrals of symmetry type I J K L @TWOEL-I, Total number of 2-e integrals 13447. @MOLECU-I, Two electron integrals required 0.07000 seconds. @CHECKOUT-I, Total execution time : 0.0800 seconds. in runit xvmol 0 GETMEM: Allocated 24 MB of memory in. @CHECKOUT-I, Total execution time : 0.0100 seconds. in runit xvmol2ja 0 There are 25 functions in the AO basis. There are 4 irreducible representations. Irrep # of functions 1 12 2 4 3 7 4 2 Parameters for SCF calculation: SCF reference function: RHF Maximum number of iterations: 150 Full symmetry point group: C2v Computational point group: C2v Initial density matrix: MOREAD SCF convergence tolerance: 10**(-12) DIIS convergence acceleration: ON Latest start for DIIS: 8 DIIS order: 6 Memory information: 73338 words required. Fock matrices are constructed from AO integral file. GETMEM: Allocated 0 MB of memory in. Initialization and symmetry analysis required 0.010 seconds. @INITGES-I, Occupancies from core Hamiltonian: Alpha population by irrep: 3 1 1 0 Beta population by irrep: 3 1 1 0 -------------------------------------------------------------------- Iteration Total Energy Largest Density Difference -------------------------------------------------------------------- processed 3047 ao basis integrals from 6 buffers. processed 3309 ao basis integrals from 6 buffers. processed 5200 ao basis integrals from 9 buffers. 0 9.1611720834 0.0000000000D+00 current occupation vector 3 1 1 0 3 1 1 0 processed 3047 ao basis integrals from 6 buffers. processed 3309 ao basis integrals from 6 buffers. processed 5200 ao basis integrals from 9 buffers. 1 -67.9429341987 0.2682392381D+01 largest error matrix element: 0.3961258671D+01 norm of error vector: 0.1041990501D+02 current occupation vector 3 1 1 0 3 1 1 0 processed 3047 ao basis integrals from 6 buffers. processed 3309 ao basis integrals from 6 buffers. processed 5200 ao basis integrals from 9 buffers. 2 -69.7402224979 0.5486068937D+01 largest error matrix element: -0.1521052653D+01 norm of error vector: 0.5255106040D+01 current occupation vector 3 0 2 0 3 0 2 0 processed 3047 ao basis integrals from 6 buffers. processed 3309 ao basis integrals from 6 buffers. processed 5200 ao basis integrals from 9 buffers. 3 -73.1674741094 0.5481285714D+01 largest error matrix element: -0.1418827401D+01 norm of error vector: 0.5235627363D+01 current occupation vector 3 1 1 0 3 1 1 0 processed 3047 ao basis integrals from 6 buffers. processed 3309 ao basis integrals from 6 buffers. processed 5200 ao basis integrals from 9 buffers. 4 -73.3764062944 0.3023297469D+01 largest error matrix element: 0.1137856950D+01 norm of error vector: 0.3955072622D+01 current occupation vector 4 0 1 0 4 0 1 0 processed 3047 ao basis integrals from 6 buffers. processed 3309 ao basis integrals from 6 buffers. processed 5200 ao basis integrals from 9 buffers. 5 -74.6367590112 0.2910645110D+01 largest error matrix element: -0.1145817655D+01 norm of error vector: 0.3894701795D+01 current occupation vector 3 1 1 0 3 1 1 0 processed 3047 ao basis integrals from 6 buffers. processed 3309 ao basis integrals from 6 buffers. processed 5200 ao basis integrals from 9 buffers. 6 -75.4913617236 0.1090390587D+01 largest error matrix element: -0.7855544873D+00 norm of error vector: 0.2400732359D+01 current occupation vector 3 1 1 0 3 1 1 0 processed 3047 ao basis integrals from 6 buffers. processed 3309 ao basis integrals from 6 buffers. processed 5200 ao basis integrals from 9 buffers. 7 -75.8283741936 0.5941578834D+00 largest error matrix element: 0.4591893840D+00 norm of error vector: 0.1535956728D+01 current occupation vector 3 1 1 0 3 1 1 0 processed 3047 ao basis integrals from 6 buffers. processed 3309 ao basis integrals from 6 buffers. processed 5200 ao basis integrals from 9 buffers. 8 -75.9495782717 0.3759028870D+00 largest error matrix element: 0.2870637889D+00 norm of error vector: 0.8797473354D+00 current occupation vector 3 1 1 0 3 1 1 0 processed 3047 ao basis integrals from 6 buffers. processed 3309 ao basis integrals from 6 buffers. processed 5200 ao basis integrals from 9 buffers. 9 -76.0141629672 0.1377977598D+00 largest error matrix element: -0.2185714246D-02 norm of error vector: 0.6610828268D-02 current occupation vector 3 1 1 0 3 1 1 0 processed 3047 ao basis integrals from 6 buffers. processed 3309 ao basis integrals from 6 buffers. processed 5200 ao basis integrals from 9 buffers. 10 -76.0141731836 0.2158758087D-02 largest error matrix element: -0.1149311300D-02 norm of error vector: 0.2781815388D-02 current occupation vector 3 1 1 0 3 1 1 0 processed 3047 ao basis integrals from 6 buffers. processed 3309 ao basis integrals from 6 buffers. processed 5200 ao basis integrals from 9 buffers. 11 -76.0141745437 0.9015152508D-03 largest error matrix element: 0.1183572174D-03 norm of error vector: 0.3213024537D-03 current occupation vector 3 1 1 0 3 1 1 0 processed 3047 ao basis integrals from 6 buffers. processed 3309 ao basis integrals from 6 buffers. processed 5200 ao basis integrals from 9 buffers. 12 -76.0141745756 0.1418223245D-03 largest error matrix element: 0.1726900519D-04 norm of error vector: 0.4237667062D-04 current occupation vector 3 1 1 0 3 1 1 0 processed 3047 ao basis integrals from 6 buffers. processed 3309 ao basis integrals from 6 buffers. processed 5200 ao basis integrals from 9 buffers. 13 -76.0141745760 0.1727873548D-04 largest error matrix element: -0.2557485074D-05 norm of error vector: 0.6604036308D-05 current occupation vector 3 1 1 0 3 1 1 0 processed 3047 ao basis integrals from 6 buffers. processed 3309 ao basis integrals from 6 buffers. processed 5200 ao basis integrals from 9 buffers. 14 -76.0141745760 0.2827351197D-05 largest error matrix element: -0.4796535281D-06 norm of error vector: 0.1156046100D-05 current occupation vector 3 1 1 0 3 1 1 0 processed 3047 ao basis integrals from 6 buffers. processed 3309 ao basis integrals from 6 buffers. processed 5200 ao basis integrals from 9 buffers. 15 -76.0141745760 0.4949377815D-06 largest error matrix element: -0.1007306782D-06 norm of error vector: 0.3103109874D-06 current occupation vector 3 1 1 0 3 1 1 0 processed 3047 ao basis integrals from 6 buffers. processed 3309 ao basis integrals from 6 buffers. processed 5200 ao basis integrals from 9 buffers. 16 -76.0141745760 0.9949083879D-07 largest error matrix element: -0.1695412604D-07 norm of error vector: 0.5844668202D-07 current occupation vector 3 1 1 0 3 1 1 0 processed 3047 ao basis integrals from 6 buffers. processed 3309 ao basis integrals from 6 buffers. processed 5200 ao basis integrals from 9 buffers. 17 -76.0141745760 0.2901639851D-07 largest error matrix element: -0.2994516461D-08 norm of error vector: 0.1017347635D-07 current occupation vector 3 1 1 0 3 1 1 0 processed 3047 ao basis integrals from 6 buffers. processed 3309 ao basis integrals from 6 buffers. processed 5200 ao basis integrals from 9 buffers. 18 -76.0141745760 0.3274854166D-08 largest error matrix element: 0.1592394282D-08 norm of error vector: 0.4589250037D-08 current occupation vector 3 1 1 0 3 1 1 0 processed 3047 ao basis integrals from 6 buffers. processed 3309 ao basis integrals from 6 buffers. processed 5200 ao basis integrals from 9 buffers. 19 -76.0141745760 0.1168189989D-08 largest error matrix element: 0.1662588213D-09 norm of error vector: 0.4319109361D-09 current occupation vector 3 1 1 0 3 1 1 0 processed 3047 ao basis integrals from 6 buffers. processed 3309 ao basis integrals from 6 buffers. processed 5200 ao basis integrals from 9 buffers. 20 -76.0141745760 0.1298922081D-09 largest error matrix element: -0.2862346485D-10 norm of error vector: 0.9997052091D-10 current occupation vector 3 1 1 0 3 1 1 0 processed 3047 ao basis integrals from 6 buffers. processed 3309 ao basis integrals from 6 buffers. processed 5200 ao basis integrals from 9 buffers. 21 -76.0141745760 0.3575090224D-10 largest error matrix element: 0.8577986845D-11 norm of error vector: 0.2100920875D-10 current occupation vector 3 1 1 0 3 1 1 0 processed 3047 ao basis integrals from 6 buffers. processed 3309 ao basis integrals from 6 buffers. processed 5200 ao basis integrals from 9 buffers. 22 -76.0141745760 0.9173661830D-11 largest error matrix element: -0.1658130337D-11 norm of error vector: 0.3358510183D-11 current occupation vector 3 1 1 0 3 1 1 0 processed 3047 ao basis integrals from 6 buffers. processed 3309 ao basis integrals from 6 buffers. processed 5200 ao basis integrals from 9 buffers. 23 -76.0141745760 0.1767697100D-11 largest error matrix element: -0.2172270107D-12 norm of error vector: 0.5462524600D-12 current occupation vector 3 1 1 0 3 1 1 0 SCF has converged. processed 3047 ao basis integrals from 6 buffers. processed 3309 ao basis integrals from 6 buffers. processed 5200 ao basis integrals from 9 buffers. E(SCF)= -76.0141745760 0.2399191956D-12 Eigenvector printing suppressed. @PUTMOS-I, Writing converged MOs to NEWMOS. @PUTMOS-I, Symmetry 1 Full 3 Partial 0 @PUTMOS-I, Symmetry 2 Full 1 Partial 0 @PUTMOS-I, Symmetry 3 Full 1 Partial 3 @PUTMOS-I, Symmetry 4 Full 0 Partial 2 @PUTMOS-I, NEWMOS already exists and will be deleted. @PRJDEN-I, Analyzing reference function density. Trace of projected alpha density matrix = 1.000000000 Alpha part of wavefunction is symmetric. ORBITAL EIGENVALUES (ALPHA) (1H = 27.2116089 eV) MO # E(hartree) E(eV) FULLSYM COMPSYM ---- -------------------- -------------------- ------- --------- 1 1 -20.5523928348 -559.2636755072 A1 A1 (1) 2 2 -1.3321788680 -36.2507303238 A1 A1 (1) 3 17 -0.6955337375 -18.9265920315 B2 B2 (3) 4 3 -0.5675157881 -15.4430176642 A1 A1 (1) 5 13 -0.4933224459 -13.4240974517 B1 B1 (2) +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ 6 4 0.1916545899 5.2152297415 A1 A1 (1) 7 18 0.2562910126 6.9740907956 B2 B2 (3) 8 19 0.7904042961 21.5081725692 B2 B2 (3) 9 5 0.8743604342 23.7927541621 A1 A1 (1) 10 6 1.1722493048 31.8987895987 A1 A1 (1) 11 14 1.2028505024 32.7314974200 B1 B1 (2) 12 20 1.2706248395 34.5757461738 B2 B2 (3) 13 7 1.5604541972 42.4624693008 A1 A1 (1) 14 24 1.6018244264 43.5882197977 A2 A2 (4) 15 15 1.8045449792 49.1045721920 B1 B1 (2) 16 8 2.0345985067 55.3646988062 A1 A1 (1) 17 21 2.0641786589 56.1696223375 B2 B2 (3) 18 22 2.5553943924 69.5363927578 B2 B2 (3) 19 9 2.6121792337 71.0815996499 A1 A1 (1) 20 16 3.3336507754 90.7140010644 B1 B1 (2) 21 25 3.3822529859 92.0365454095 A2 A2 (4) 22 10 3.5737351448 97.2470830239 A1 A1 (1) 23 11 3.9484635386 107.4440455150 A1 A1 (1) 24 23 4.2382887355 115.3306554203 B2 B2 (3) 25 12 26.0934072336 710.0435921632 A1 A1 (1) VSCF finished. @CHECKOUT-I, Total execution time : 0.0400 seconds. in runit xvscf 0 GETMEM: Allocated 24 MB of memory in. Full RHF integral transformation Transformation of IIII integrals : 1 pass through the AO integral file was required. 3047 AO integrals were read. 3548 MO integrals were written to HF2. Transformation of IIJJ integrals : 1 pass through the AO integral file was required. 3309 AO integrals were read. 3592 MO integrals were written to HF2. Transformation of IJIJ integrals : 1 pass through the AO integral file was required. 5200 AO integrals were read. 5593 MO integrals were written to HF2. Transformation of IJKL integrals : 1 pass through the AO integral file was required. 1891 AO integrals were read. 2016 MO integrals were written to HF2. Summary of active molecular orbitals: ------------------------------------------------------------------------ Index Eigenvalue Symmetry Index Eigenvalue Symmetry ------------------------------------------------------------------------ 1 -20.5523928 1 14 26.0934072 1 2 -1.3321789 1 15 1.2028505 2 3 -0.5675158 1 16 1.8045450 2 4 -0.4933224 2 17 3.3336508 2 5 -0.6955337 3 18 0.2562910 3 6 0.1916546 1 19 0.7904043 3 7 0.8743604 1 20 1.2706248 3 8 1.1722493 1 21 2.0641787 3 9 1.5604542 1 22 2.5553944 3 10 2.0345985 1 23 4.2382887 3 11 2.6121792 1 24 1.6018244 4 12 3.5737351 1 25 3.3822530 4 13 3.9484635 1 ------------------------------------------------------------------------ @CHECKOUT-I, Total execution time : 0.0100 seconds. in runit xvtran 0 GETMEM: Allocated 24 MB of memory in. Processing integrals for CCSD calculation. @GMOIAA-I, Processing MO integrals for spin case AA. @GMOIAA-I, Generation of integral list completed. TYPE NUMBER ---- -------- PPPP 6126 PPPH 5760 PPHH 1431 PHPH 933 PHHH 450 HHHH 49 TOTAL 14749 compressed abcd list will be used compressed abcd list will be used @FORMT2-I, Second-order MBPT correlation energies: ---------------------------------------------- E(SCF) = -76.014174575962 a.u. E2(AA) = -0.026004680384 a.u. E2(AB) = -0.165234354439 a.u. E2(TOT) = -0.217243715207 a.u. Total MBPT(2) energy = -76.231418291169 a.u. ---------------------------------------------- Largest T2 amplitudes for spin case AB: _ _ _ _ _ _ i j a b i j a b i j a b ----------------------------------------------------------------------------- [ 4 4 15 15]-0.04707 [ 3 3 8 8]-0.03255 [ 5 5 19 19]-0.03019 [ 4 3 15 8]-0.02941 [ 3 4 8 15]-0.02941 [ 5 5 18 18]-0.02686 [ 5 4 20 15]-0.02377 [ 4 5 15 20]-0.02377 [ 5 5 7 7]-0.02339 [ 5 4 18 15]-0.02309 [ 4 5 15 18]-0.02309 [ 5 5 20 20]-0.02207 [ 3 3 19 19]-0.02194 [ 5 3 18 8]-0.01883 [ 3 5 8 18]-0.01883 ----------------------------------------------------------------------------- Norm of T2AB vector ( 2762 symmetry allowed elements): 0.1939936252. ----------------------------------------------------------------------------- @CHECKOUT-I, Total execution time : 0.0100 seconds. in runit xintprc 0 GETMEM: Allocated 24 MB of memory in. CCSD energy will be calculated. Correlation energies computed from initial T amplitudes: Initial T amplitudes: Largest T2 amplitudes for spin case AB: _ _ _ _ _ _ i j a b i j a b i j a b ----------------------------------------------------------------------------- [ 4 4 15 15]-0.04707 [ 3 3 8 8]-0.03255 [ 5 5 19 19]-0.03019 [ 4 3 15 8]-0.02941 [ 3 4 8 15]-0.02941 [ 5 5 18 18]-0.02686 [ 5 4 20 15]-0.02377 [ 4 5 15 20]-0.02377 [ 5 5 7 7]-0.02339 [ 5 4 18 15]-0.02309 [ 4 5 15 18]-0.02309 [ 5 5 20 20]-0.02207 [ 3 3 19 19]-0.02194 [ 5 3 18 8]-0.01883 [ 3 5 8 18]-0.01883 ----------------------------------------------------------------------------- Norm of T2AB vector ( 2762 symmetry allowed elements): 0.1939936252. ----------------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0260047 a.u. The AB contribution to the correlation energy is: -0.1652344 a.u. The total correlation energy is -0.217243715207 a.u. W(mnij) AB contribution = 0.0285203427 a.u. W(abef) AB contribution = 0.0310834534 a.u. W(mbej) AB contribution = -0.0752167384 a.u. After 1 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0003443108 0.0058443178 5 22 T2 AA 0.0000207120 0.0034475003 4 3 15 8 T2 AB 0.0000084446-0.0036756597 5 5 19 19 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0239176 a.u. The AB contribution to the correlation energy is: -0.1747119 a.u. The total correlation energy is -0.222547046872 a.u. Convergence information after 1 iterations: Largest element of residual vector : 0.58443178E-02. Largest element of DIIS residual : 0.58443178E-02. W(mnij) AB contribution = 0.0325209940 a.u. W(abef) AB contribution = 0.0354954685 a.u. W(mbej) AB contribution = -0.0908524305 a.u. After 2 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000660431-0.0008868242 2 6 T2 AA 0.0000034463 0.0005424499 4 3 15 8 T2 AB 0.0000033056-0.0018174444 5 5 18 18 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0235311 a.u. The AB contribution to the correlation energy is: -0.1788103 a.u. The total correlation energy is -0.225872433469 a.u. Convergence information after 2 iterations: Largest element of residual vector : -0.18174444E-02. Largest element of DIIS residual : -0.21554518E-02. W(mnij) AB contribution = 0.0352262611 a.u. W(abef) AB contribution = 0.0383338903 a.u. W(mbej) AB contribution = -0.0998875311 a.u. After 3 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000326364 0.0008136202 3 6 T2 AA 0.0000015737 0.0002782706 5 4 18 15 T2 AB 0.0000007505-0.0003542745 5 5 19 18 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0232631 a.u. The AB contribution to the correlation energy is: -0.1802419 a.u. The total correlation energy is -0.226768191185 a.u. Convergence information after 3 iterations: Largest element of residual vector : 0.81362018E-03. Largest element of DIIS residual : 0.70074390E-03. W(mnij) AB contribution = 0.0357915287 a.u. W(abef) AB contribution = 0.0389197223 a.u. W(mbej) AB contribution = -0.1019831332 a.u. After 4 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000062025 0.0001623975 3 6 T2 AA 0.0000002350-0.0000351437 5 3 18 7 T2 AB 0.0000001784-0.0001304641 5 5 18 18 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0231855 a.u. The AB contribution to the correlation energy is: -0.1806713 a.u. The total correlation energy is -0.227042413326 a.u. Convergence information after 4 iterations: Largest element of residual vector : 0.16239747E-03. Largest element of DIIS residual : 0.94193370E-04. W(mnij) AB contribution = 0.0358606268 a.u. W(abef) AB contribution = 0.0389859010 a.u. W(mbej) AB contribution = -0.1022177270 a.u. After 5 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000033503 0.0001144804 3 6 T2 AA 0.0000000503-0.0000102823 5 3 18 7 T2 AB 0.0000000371 0.0000225794 5 5 6 6 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0231718 a.u. The AB contribution to the correlation energy is: -0.1807155 a.u. The total correlation energy is -0.227059186813 a.u. Convergence information after 5 iterations: Largest element of residual vector : 0.11448043E-03. Largest element of DIIS residual : 0.77098367E-04. Largest T1 amplitudes for spin case AA: i a i a i a ----------------------------------------------------------------------------- [ 5 22 ] 0.00708 [ 3 6 ] 0.00690 [ 5 18 ]-0.00580 [ 5 20 ] 0.00515 [ 3 11 ]-0.00474 [ 2 8 ]-0.00424 [ 2 6 ]-0.00381 [ 3 7 ] 0.00302 [ 4 16 ]-0.00295 [ 3 9 ] 0.00291 [ 2 11 ] 0.00282 [ 4 15 ]-0.00277 [ 2 10 ] 0.00235 [ 5 19 ]-0.00193 [ 2 13 ] 0.00087 ----------------------------------------------------------------------------- Norm of T1AA vector ( 36 symmetry allowed elements): 0.0163388712. ----------------------------------------------------------------------------- Largest T2 amplitudes for spin case AB: _ _ _ _ _ _ i j a b i j a b i j a b ----------------------------------------------------------------------------- [ 4 4 15 15]-0.05124 [ 5 5 19 19]-0.03617 [ 3 3 8 8]-0.03514 [ 5 5 18 18]-0.03009 [ 4 3 15 8]-0.02872 [ 3 4 8 15]-0.02872 [ 5 5 7 7]-0.02820 [ 3 3 19 19]-0.02589 [ 5 4 20 15]-0.02324 [ 4 5 15 20]-0.02324 [ 5 5 20 20]-0.02269 [ 5 4 18 15]-0.02173 [ 4 5 15 18]-0.02173 [ 5 3 7 19] 0.02160 [ 3 5 19 7] 0.02160 ----------------------------------------------------------------------------- Norm of T2AB vector ( 2762 symmetry allowed elements): 0.2161567767. ----------------------------------------------------------------------------- W(mnij) AB contribution = 0.0358704249 a.u. W(abef) AB contribution = 0.0389966275 a.u. W(mbej) AB contribution = -0.1022533380 a.u. After 6 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000011865 0.0000397687 3 6 T2 AA 0.0000000133-0.0000026312 5 3 18 7 T2 AB 0.0000000116 0.0000086763 5 5 6 6 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0231695 a.u. The AB contribution to the correlation energy is: -0.1807226 a.u. The total correlation energy is -0.227061576662 a.u. Convergence information after 6 iterations: Largest element of residual vector : 0.39768744E-04. Largest element of DIIS residual : 0.16814126E-04. W(mnij) AB contribution = 0.0358671520 a.u. W(abef) AB contribution = 0.0389934672 a.u. W(mbej) AB contribution = -0.1022422719 a.u. After 7 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000004327 0.0000148872 3 6 T2 AA 0.0000000049 0.0000010315 4 3 15 6 T2 AB 0.0000000026-0.0000016371 3 3 6 6 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0231700 a.u. The AB contribution to the correlation energy is: -0.1807210 a.u. The total correlation energy is -0.227060949172 a.u. Convergence information after 7 iterations: Largest element of residual vector : 0.14887198E-04. Largest element of DIIS residual : 0.39322918E-05. W(mnij) AB contribution = 0.0358679241 a.u. W(abef) AB contribution = 0.0389943666 a.u. W(mbej) AB contribution = -0.1022445987 a.u. After 8 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000625 0.0000021081 3 6 T2 AA 0.0000000019 0.0000004811 5 3 18 6 T2 AB 0.0000000011 0.0000010468 5 5 18 18 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0231700 a.u. The AB contribution to the correlation energy is: -0.1807212 a.u. The total correlation energy is -0.227061123964 a.u. Convergence information after 8 iterations: Largest element of residual vector : 0.21080586E-05. Largest element of DIIS residual : 0.70901609E-06. W(mnij) AB contribution = 0.0358676187 a.u. W(abef) AB contribution = 0.0389940472 a.u. W(mbej) AB contribution = -0.1022435488 a.u. After 9 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000113 0.0000003687 3 6 T2 AA 0.0000000005 0.0000001125 5 3 18 6 T2 AB 0.0000000003-0.0000002465 5 5 6 6 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0231700 a.u. The AB contribution to the correlation energy is: -0.1807210 a.u. The total correlation energy is -0.227061095156 a.u. Convergence information after 9 iterations: Largest element of residual vector : 0.36871964E-06. Largest element of DIIS residual : -0.15430882E-06. W(mnij) AB contribution = 0.0358675987 a.u. W(abef) AB contribution = 0.0389940249 a.u. W(mbej) AB contribution = -0.1022434443 a.u. After 10 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000023 0.0000000666 3 6 T2 AA 0.0000000001 0.0000000244 5 3 19 6 T2 AB 0.0000000001 0.0000000500 5 5 18 18 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0231700 a.u. The AB contribution to the correlation energy is: -0.1807210 a.u. The total correlation energy is -0.227061071683 a.u. Convergence information after 10 iterations: Largest element of residual vector : 0.66631707E-07. Largest element of DIIS residual : -0.50314978E-07. Largest T1 amplitudes for spin case AA: i a i a i a ----------------------------------------------------------------------------- [ 5 22 ] 0.00708 [ 3 6 ] 0.00700 [ 5 18 ]-0.00579 [ 5 20 ] 0.00515 [ 3 11 ]-0.00474 [ 2 8 ]-0.00424 [ 2 6 ]-0.00380 [ 3 7 ] 0.00303 [ 4 16 ]-0.00295 [ 3 9 ] 0.00291 [ 2 11 ] 0.00282 [ 4 15 ]-0.00277 [ 2 10 ] 0.00235 [ 5 19 ]-0.00192 [ 2 13 ] 0.00087 ----------------------------------------------------------------------------- Norm of T1AA vector ( 36 symmetry allowed elements): 0.0163730558. ----------------------------------------------------------------------------- Largest T2 amplitudes for spin case AB: _ _ _ _ _ _ i j a b i j a b i j a b ----------------------------------------------------------------------------- [ 4 4 15 15]-0.05124 [ 5 5 19 19]-0.03617 [ 3 3 8 8]-0.03514 [ 5 5 18 18]-0.03009 [ 4 3 15 8]-0.02871 [ 3 4 8 15]-0.02871 [ 5 5 7 7]-0.02820 [ 3 3 19 19]-0.02589 [ 5 4 20 15]-0.02324 [ 4 5 15 20]-0.02324 [ 5 5 20 20]-0.02269 [ 5 4 18 15]-0.02173 [ 4 5 15 18]-0.02173 [ 5 3 7 19] 0.02160 [ 3 5 19 7] 0.02160 ----------------------------------------------------------------------------- Norm of T2AB vector ( 2762 symmetry allowed elements): 0.2161495131. ----------------------------------------------------------------------------- W(mnij) AB contribution = 0.0358675752 a.u. W(abef) AB contribution = 0.0389940016 a.u. W(mbej) AB contribution = -0.1022433680 a.u. After 11 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000004-0.0000000111 3 6 T2 AA 0.0000000000 0.0000000032 5 3 18 6 T2 AB 0.0000000000-0.0000000101 3 3 18 18 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0231700 a.u. The AB contribution to the correlation energy is: -0.1807210 a.u. The total correlation energy is -0.227061066889 a.u. Convergence information after 11 iterations: Largest element of residual vector : -0.11088250E-07. Largest element of DIIS residual : -0.90873618E-08. W(mnij) AB contribution = 0.0358675756 a.u. W(abef) AB contribution = 0.0389940020 a.u. W(mbej) AB contribution = -0.1022433679 a.u. After 12 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000002 0.0000000036 3 6 T2 AA 0.0000000000 0.0000000007 5 3 18 6 T2 AB 0.0000000000 0.0000000029 3 3 6 6 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0231700 a.u. The AB contribution to the correlation energy is: -0.1807210 a.u. The total correlation energy is -0.227061066156 a.u. Convergence information after 12 iterations: Largest element of residual vector : 0.35719222E-08. Largest element of DIIS residual : 0.23755515E-08. W(mnij) AB contribution = 0.0358675751 a.u. W(abef) AB contribution = 0.0389940016 a.u. W(mbej) AB contribution = -0.1022433661 a.u. After 13 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000000 0.0000000007 3 6 T2 AA 0.0000000000 0.0000000001 3 2 8 6 T2 AB 0.0000000000-0.0000000006 3 3 18 18 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0231700 a.u. The AB contribution to the correlation energy is: -0.1807210 a.u. The total correlation energy is -0.227061066034 a.u. Convergence information after 13 iterations: Largest element of residual vector : 0.66135416E-09. Largest element of DIIS residual : -0.40178708E-09. W(mnij) AB contribution = 0.0358675751 a.u. W(abef) AB contribution = 0.0389940016 a.u. W(mbej) AB contribution = -0.1022433662 a.u. After 14 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000000 0.0000000006 3 6 T2 AA 0.0000000000 0.0000000000 5 2 19 6 T2 AB 0.0000000000 0.0000000001 5 5 6 6 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0231700 a.u. The AB contribution to the correlation energy is: -0.1807210 a.u. The total correlation energy is -0.227061066065 a.u. Convergence information after 14 iterations: Largest element of residual vector : 0.55122300E-09. Largest element of DIIS residual : 0.34583229E-09. W(mnij) AB contribution = 0.0358675751 a.u. W(abef) AB contribution = 0.0389940016 a.u. W(mbej) AB contribution = -0.1022433663 a.u. After 15 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000000 0.0000000002 3 6 T2 AA 0.0000000000 0.0000000000 5 3 18 7 T2 AB 0.0000000000 0.0000000000 5 3 6 18 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0231700 a.u. The AB contribution to the correlation energy is: -0.1807210 a.u. The total correlation energy is -0.227061066072 a.u. Convergence information after 15 iterations: Largest element of residual vector : 0.15596743E-09. Largest element of DIIS residual : 0.49073577E-10. Largest T1 amplitudes for spin case AA: i a i a i a ----------------------------------------------------------------------------- [ 5 22 ] 0.00708 [ 3 6 ] 0.00700 [ 5 18 ]-0.00579 [ 5 20 ] 0.00515 [ 3 11 ]-0.00474 [ 2 8 ]-0.00424 [ 2 6 ]-0.00380 [ 3 7 ] 0.00303 [ 4 16 ]-0.00295 [ 3 9 ] 0.00291 [ 2 11 ] 0.00282 [ 4 15 ]-0.00277 [ 2 10 ] 0.00235 [ 5 19 ]-0.00192 [ 2 13 ] 0.00087 ----------------------------------------------------------------------------- Norm of T1AA vector ( 36 symmetry allowed elements): 0.0163730457. ----------------------------------------------------------------------------- Largest T2 amplitudes for spin case AB: _ _ _ _ _ _ i j a b i j a b i j a b ----------------------------------------------------------------------------- [ 4 4 15 15]-0.05124 [ 5 5 19 19]-0.03617 [ 3 3 8 8]-0.03514 [ 5 5 18 18]-0.03009 [ 4 3 15 8]-0.02871 [ 3 4 8 15]-0.02871 [ 5 5 7 7]-0.02820 [ 3 3 19 19]-0.02589 [ 5 4 20 15]-0.02324 [ 4 5 15 20]-0.02324 [ 5 5 20 20]-0.02269 [ 5 4 18 15]-0.02173 [ 4 5 15 18]-0.02173 [ 5 3 7 19] 0.02160 [ 3 5 19 7] 0.02160 ----------------------------------------------------------------------------- Norm of T2AB vector ( 2762 symmetry allowed elements): 0.2161495127. ----------------------------------------------------------------------------- W(mnij) AB contribution = 0.0358675752 a.u. W(abef) AB contribution = 0.0389940016 a.u. W(mbej) AB contribution = -0.1022433663 a.u. After 16 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000000 0.0000000000 3 6 T2 AA 0.0000000000 0.0000000000 5 4 18 15 T2 AB 0.0000000000 0.0000000000 5 3 6 18 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0231700 a.u. The AB contribution to the correlation energy is: -0.1807210 a.u. The total correlation energy is -0.227061066080 a.u. Convergence information after 16 iterations: Largest element of residual vector : 0.42762323E-10. Largest element of DIIS residual : 0.15151373E-10. W(mnij) AB contribution = 0.0358675752 a.u. W(abef) AB contribution = 0.0389940016 a.u. W(mbej) AB contribution = -0.1022433664 a.u. After 17 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000000 0.0000000000 3 6 T2 AA 0.0000000000 0.0000000000 5 4 18 15 T2 AB 0.0000000000 0.0000000000 5 5 6 6 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0231700 a.u. The AB contribution to the correlation energy is: -0.1807210 a.u. The total correlation energy is -0.227061066082 a.u. Convergence information after 17 iterations: Largest element of residual vector : 0.63166477E-11. Largest element of DIIS residual : 0.26797737E-11. W(mnij) AB contribution = 0.0358675752 a.u. W(abef) AB contribution = 0.0389940016 a.u. W(mbej) AB contribution = -0.1022433664 a.u. After 18 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000000 0.0000000000 5 18 T2 AA 0.0000000000 0.0000000000 5 3 19 6 T2 AB 0.0000000000 0.0000000000 5 5 6 6 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0231700 a.u. The AB contribution to the correlation energy is: -0.1807210 a.u. The total correlation energy is -0.227061066083 a.u. Convergence information after 18 iterations: Largest element of residual vector : 0.13710023E-11. Largest element of DIIS residual : -0.82277918E-12. W(mnij) AB contribution = 0.0358675752 a.u. W(abef) AB contribution = 0.0389940016 a.u. W(mbej) AB contribution = -0.1022433664 a.u. After 19 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000000 0.0000000000 3 6 T2 AA 0.0000000000 0.0000000000 5 3 18 6 T2 AB 0.0000000000 0.0000000000 3 3 6 6 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0231700 a.u. The AB contribution to the correlation energy is: -0.1807210 a.u. The total correlation energy is -0.227061066083 a.u. Convergence information after 19 iterations: Largest element of residual vector : 0.57799685E-12. Largest element of DIIS residual : 0.37027068E-12. Amplitude equations converged in 19iterations. The AA contribution to the correlation energy is: -0.0231700 a.u. The AB contribution to the correlation energy is: -0.1807210 a.u. The total correlation energy is -0.227061066083 a.u. The CC iterations have converged. Summary of iterative solution of CC equations ----------------------------------------------------------- Correlation Total Iteration Energy Energy ----------------------------------------------------------- 0 -0.217243715207 -76.231418291169 DIIS 1 -0.222547046872 -76.236721622834 DIIS 2 -0.225872433469 -76.240047009431 DIIS 3 -0.226768191185 -76.240942767147 DIIS 4 -0.227042413326 -76.241216989287 DIIS 5 -0.227059186813 -76.241233762775 DIIS 6 -0.227061576662 -76.241236152624 DIIS 7 -0.227060949172 -76.241235525133 DIIS 8 -0.227061123964 -76.241235699926 DIIS 9 -0.227061095156 -76.241235671118 DIIS 10 -0.227061071683 -76.241235647645 DIIS 11 -0.227061066889 -76.241235642851 DIIS 12 -0.227061066156 -76.241235642117 DIIS 13 -0.227061066034 -76.241235641995 DIIS 14 -0.227061066065 -76.241235642027 DIIS 15 -0.227061066072 -76.241235642034 DIIS 16 -0.227061066080 -76.241235642042 DIIS 17 -0.227061066082 -76.241235642044 DIIS 18 -0.227061066083 -76.241235642044 DIIS 19 -0.227061066083 -76.241235642044 DIIS ----------------------------------------------------------- A miracle has come to pass. The CC iterations have converged. @CHECKOUT-I, Total execution time : 0.1300 seconds. in runit xvcc 0 GETMEM: Allocated 24 MB of memory in. there are 0 more gradients @CHECKOUT-I, Total execution time : 0.0000 seconds. in runit xsymcor 0 JODA beginning optimization cycle # 2. Retrieving information from last optimization cycle. OriVec is 0.00000000000000D+000 -1.00000000000000 7.79200258704632D-017 -2 Internal coordinate forces and energy gradients (atomic units): R dV/dR R dV/dR R dV/dR [R ] 1.81459 -0.0024252 [R ] 1.81459 -0.0024252 [A ] 1.80605 0.0017420 Hessian from cycle 1 read. BFGS update using last two gradients and previous step. @EFOL-I, Current internal coordinate Hessian written to FCMINT. There are 2 independent internal coordinates which will be optimized. Hessian matrix in totally symmetric symmetry coordinates: R A R 0.788646 0.123780 A 0.123780 0.193978 The eigenvectors of the Hessian matrix: 1 2 R 0.195962 0.980611 A -0.980611 0.195962 The eigenvalues of the Hessian matrix: 0.16924 0.81338 Gradients along Hessian eigenvectors: -0.00238 -0.00302 There are 0 negative eigenvalues. Shift Parameter Lambda(n)=-0.0000447. MANR scale factor for NR step is 1.008 for R . Summary of Optimization Cycle: The maximum unscaled step is: 0.01383. Scale factor set to: 1.00000. Forces are in hartree/bohr and hartree/radian. Parameter values are in Angstroms and degrees. -------------------------------------------------------------------------- Parameter dV/dR Step Rold Rnew -------------------------------------------------------------------------- R -0.0024251917 0.0024128856 0.9602415598 0.9626544455 A 0.0017420253 -0.7483068900 103.4788256623 102.7305187723 -------------------------------------------------------------------------- Minimum force: 0.001742025 / RMS force: 0.002111422 9 150 1 Updating structure... Rotational constants (in cm-1): 9.4365439200 14.7904213055 26.0690430867 Rotational constants (in MHz): 282900.5093128238 443405.7379230574 781530.3599565321 ---------------------------------------------------------------- Z-matrix Atomic Coordinates (in bohr) Symbol Number X Y Z ---------------------------------------------------------------- O 8 0.00000000 0.00000000 0.12711232 H 1 0.00000000 -1.42101739 -1.00868235 H 1 0.00000000 1.42101739 -1.00868235 ---------------------------------------------------------------- Interatomic distance matrix (Angstroms) O H H [ 1] [ 2] [ 3] O [ 1] 0.00000 H [ 2] 0.96265 0.00000 H [ 3] 0.96265 1.50394 0.00000 Rotational constants (in cm-1): 9.4365439200 26.0690430867 14.7904213055 Rotational constants (in MHz): 282900.5093128238 781530.3599565323 443405.7379230575 There are 25 basis functions. GETMEM: Allocated 24 MB of memory in. @CHRTABLE-I, There are 4 unique irreducible representations. @CHRTABLE-I, There are 4 unique irreducible representations. @VIBINF-I, Symmetries species for nuclear motions: Irrep Label Total Vibrations Translations Rotations 1 A1 3.00 2.00 1.00 0.00 2 A2 1.00 0.00 0.00 1.00 3 B1 2.00 0.00 1.00 1.00 4 B2 3.00 1.00 1.00 1.00 @SETPTS-I, FCM evaluation limited to the following symmetries : 1 Total number of calculations required : 4 Number of single-point energy calculations : 4 Number of energy gradient calculations : 0 there are 1 more gradients @CHECKOUT-I, Total execution time : 0.0000 seconds. in runit xsymcor 0 JODA beginning optimization cycle # 3. 1 O 8 15.99491 2 H 1 1.00783 3 H 1 1.00783 Rotational constants (in cm-1): 9.4253088477 14.7904213055 25.9834793560 Rotational constants (in MHz): 282563.6902711078 443405.7379230575 778965.2234846071 @SYMMETRY-I, Point group has changed to C2v . There are 25 basis functions. in runit xjoda 0 One- and two-electron integrals over symmetry-adapted AOs are calculated. Spherical harmonics are used. Integrals less than 0.10E-13 are neglected. Basis function not normalized: Center (as ordered in MOL file): 1 Angular Momentum type : s Offset within angular momentum : 1 : 1.2653122098 Basis function not normalized: Center (as ordered in MOL file): 1 Angular Momentum type : p Offset within angular momentum : 1 : 1.4399227038 Basis function not normalized: Center (as ordered in MOL file): 2 Angular Momentum type : s Offset within angular momentum : 1 : 1.7013118403 Nuclear repulsion energy : 9.1415197916 a.u. required memory for a1 array 4002504 words required memory for a2 array 2008856 words GETMEM: Allocated 30 MB of memory in. @MOLECU-I, One electron integrals required 0.01000 seconds. @TWOEL-I, 3047 integrals of symmetry type I I I I @TWOEL-I, 5200 integrals of symmetry type I J I J @TWOEL-I, 3309 integrals of symmetry type I I J J @TWOEL-I, 1891 integrals of symmetry type I J K L @TWOEL-I, Total number of 2-e integrals 13447. @MOLECU-I, Two electron integrals required 0.07000 seconds. @CHECKOUT-I, Total execution time : 0.0900 seconds. in runit xvmol 0 GETMEM: Allocated 24 MB of memory in. @CHECKOUT-I, Total execution time : 0.0000 seconds. in runit xvmol2ja 0 There are 25 functions in the AO basis. There are 4 irreducible representations. Irrep # of functions 1 12 2 4 3 7 4 2 Parameters for SCF calculation: SCF reference function: RHF Maximum number of iterations: 150 Full symmetry point group: C2v Computational point group: C2v Initial density matrix: MOREAD SCF convergence tolerance: 10**(-12) DIIS convergence acceleration: ON Latest start for DIIS: 8 DIIS order: 6 Memory information: 73338 words required. Fock matrices are constructed from AO integral file. GETMEM: Allocated 0 MB of memory in. Initialization and symmetry analysis required 0.000 seconds. @INITGES-I, Occupancies from core Hamiltonian: Alpha population by irrep: 3 1 1 0 Beta population by irrep: 3 1 1 0 -------------------------------------------------------------------- Iteration Total Energy Largest Density Difference -------------------------------------------------------------------- processed 3047 ao basis integrals from 6 buffers. processed 3309 ao basis integrals from 6 buffers. processed 5200 ao basis integrals from 9 buffers. 0 9.1415197916 0.0000000000D+00 current occupation vector 3 1 1 0 3 1 1 0 processed 3047 ao basis integrals from 6 buffers. processed 3309 ao basis integrals from 6 buffers. processed 5200 ao basis integrals from 9 buffers. 1 -67.9438444855 0.2682655529D+01 largest error matrix element: 0.3960472897D+01 norm of error vector: 0.1041227181D+02 current occupation vector 3 1 1 0 3 1 1 0 processed 3047 ao basis integrals from 6 buffers. processed 3309 ao basis integrals from 6 buffers. processed 5200 ao basis integrals from 9 buffers. 2 -69.7178387144 0.5510258534D+01 largest error matrix element: -0.1523307051D+01 norm of error vector: 0.5263596434D+01 current occupation vector 3 0 2 0 3 0 2 0 processed 3047 ao basis integrals from 6 buffers. processed 3309 ao basis integrals from 6 buffers. processed 5200 ao basis integrals from 9 buffers. 3 -73.1528355803 0.5505531086D+01 largest error matrix element: -0.1421646620D+01 norm of error vector: 0.5242842169D+01 current occupation vector 3 1 1 0 3 1 1 0 processed 3047 ao basis integrals from 6 buffers. processed 3309 ao basis integrals from 6 buffers. processed 5200 ao basis integrals from 9 buffers. 4 -73.3600953816 0.3010989614D+01 largest error matrix element: -0.1134272899D+01 norm of error vector: 0.3966083703D+01 current occupation vector 4 0 1 0 4 0 1 0 processed 3047 ao basis integrals from 6 buffers. processed 3309 ao basis integrals from 6 buffers. processed 5200 ao basis integrals from 9 buffers. 5 -74.6226874683 0.2898164939D+01 largest error matrix element: -0.1150254395D+01 norm of error vector: 0.3910181552D+01 current occupation vector 3 1 1 0 3 1 1 0 processed 3047 ao basis integrals from 6 buffers. processed 3309 ao basis integrals from 6 buffers. processed 5200 ao basis integrals from 9 buffers. 6 -75.4811582126 0.1094773914D+01 largest error matrix element: 0.7921664340D+00 norm of error vector: 0.2419267004D+01 current occupation vector 3 1 1 0 3 1 1 0 processed 3047 ao basis integrals from 6 buffers. processed 3309 ao basis integrals from 6 buffers. processed 5200 ao basis integrals from 9 buffers. 7 -75.8231612795 0.5992068676D+00 largest error matrix element: 0.4648202333D+00 norm of error vector: 0.1555452009D+01 current occupation vector 3 1 1 0 3 1 1 0 processed 3047 ao basis integrals from 6 buffers. processed 3309 ao basis integrals from 6 buffers. processed 5200 ao basis integrals from 9 buffers. 8 -75.9471862153 0.3806121235D+00 largest error matrix element: 0.2918749555D+00 norm of error vector: 0.8935553743D+00 current occupation vector 3 1 1 0 3 1 1 0 processed 3047 ao basis integrals from 6 buffers. processed 3309 ao basis integrals from 6 buffers. processed 5200 ao basis integrals from 9 buffers. 9 -76.0139477712 0.1399131003D+00 largest error matrix element: 0.2263334539D-02 norm of error vector: 0.6864499065D-02 current occupation vector 3 1 1 0 3 1 1 0 processed 3047 ao basis integrals from 6 buffers. processed 3309 ao basis integrals from 6 buffers. processed 5200 ao basis integrals from 9 buffers. 10 -76.0139587083 0.2238371234D-02 largest error matrix element: -0.1185136557D-02 norm of error vector: 0.2858231733D-02 current occupation vector 3 1 1 0 3 1 1 0 processed 3047 ao basis integrals from 6 buffers. processed 3309 ao basis integrals from 6 buffers. processed 5200 ao basis integrals from 9 buffers. 11 -76.0139601498 0.9318142201D-03 largest error matrix element: 0.1253221885D-03 norm of error vector: 0.3407048566D-03 current occupation vector 3 1 1 0 3 1 1 0 processed 3047 ao basis integrals from 6 buffers. processed 3309 ao basis integrals from 6 buffers. processed 5200 ao basis integrals from 9 buffers. 12 -76.0139601857 0.1514337608D-03 largest error matrix element: -0.1832920436D-04 norm of error vector: 0.4553409518D-04 current occupation vector 3 1 1 0 3 1 1 0 processed 3047 ao basis integrals from 6 buffers. processed 3309 ao basis integrals from 6 buffers. processed 5200 ao basis integrals from 9 buffers. 13 -76.0139601861 0.1809241649D-04 largest error matrix element: 0.2629697563D-05 norm of error vector: 0.6919837348D-05 current occupation vector 3 1 1 0 3 1 1 0 processed 3047 ao basis integrals from 6 buffers. processed 3309 ao basis integrals from 6 buffers. processed 5200 ao basis integrals from 9 buffers. 14 -76.0139601861 0.2880327352D-05 largest error matrix element: 0.5087620449D-06 norm of error vector: 0.1241626596D-05 current occupation vector 3 1 1 0 3 1 1 0 processed 3047 ao basis integrals from 6 buffers. processed 3309 ao basis integrals from 6 buffers. processed 5200 ao basis integrals from 9 buffers. 15 -76.0139601861 0.5278614505D-06 largest error matrix element: -0.1077779575D-06 norm of error vector: 0.3333525606D-06 current occupation vector 3 1 1 0 3 1 1 0 processed 3047 ao basis integrals from 6 buffers. processed 3309 ao basis integrals from 6 buffers. processed 5200 ao basis integrals from 9 buffers. 16 -76.0139601861 0.1096481037D-06 largest error matrix element: -0.1903436244D-07 norm of error vector: 0.6544101280D-07 current occupation vector 3 1 1 0 3 1 1 0 processed 3047 ao basis integrals from 6 buffers. processed 3309 ao basis integrals from 6 buffers. processed 5200 ao basis integrals from 9 buffers. 17 -76.0139601861 0.3118596636D-07 largest error matrix element: -0.3407383102D-08 norm of error vector: 0.1149179750D-07 current occupation vector 3 1 1 0 3 1 1 0 processed 3047 ao basis integrals from 6 buffers. processed 3309 ao basis integrals from 6 buffers. processed 5200 ao basis integrals from 9 buffers. 18 -76.0139601861 0.4281320187D-08 largest error matrix element: 0.1761624976D-08 norm of error vector: 0.5014054706D-08 current occupation vector 3 1 1 0 3 1 1 0 processed 3047 ao basis integrals from 6 buffers. processed 3309 ao basis integrals from 6 buffers. processed 5200 ao basis integrals from 9 buffers. 19 -76.0139601861 0.1303655406D-08 largest error matrix element: -0.1796188318D-09 norm of error vector: 0.4777854192D-09 current occupation vector 3 1 1 0 3 1 1 0 processed 3047 ao basis integrals from 6 buffers. processed 3309 ao basis integrals from 6 buffers. processed 5200 ao basis integrals from 9 buffers. 20 -76.0139601861 0.1505243152D-09 largest error matrix element: -0.3419484177D-10 norm of error vector: 0.1150791279D-09 current occupation vector 3 1 1 0 3 1 1 0 processed 3047 ao basis integrals from 6 buffers. processed 3309 ao basis integrals from 6 buffers. processed 5200 ao basis integrals from 9 buffers. 21 -76.0139601861 0.4125533248D-10 largest error matrix element: -0.8964059892D-11 norm of error vector: 0.2210706487D-10 current occupation vector 3 1 1 0 3 1 1 0 processed 3047 ao basis integrals from 6 buffers. processed 3309 ao basis integrals from 6 buffers. processed 5200 ao basis integrals from 9 buffers. 22 -76.0139601861 0.9432232773D-11 largest error matrix element: -0.1791023561D-11 norm of error vector: 0.3579617911D-11 current occupation vector 3 1 1 0 3 1 1 0 processed 3047 ao basis integrals from 6 buffers. processed 3309 ao basis integrals from 6 buffers. processed 5200 ao basis integrals from 9 buffers. 23 -76.0139601861 0.1796895965D-11 largest error matrix element: 0.2419646100D-12 norm of error vector: 0.5690133325D-12 current occupation vector 3 1 1 0 3 1 1 0 SCF has converged. processed 3047 ao basis integrals from 6 buffers. processed 3309 ao basis integrals from 6 buffers. processed 5200 ao basis integrals from 9 buffers. E(SCF)= -76.0139601861 0.2428057755D-12 Eigenvector printing suppressed. @PUTMOS-I, Writing converged MOs to NEWMOS. @PUTMOS-I, Symmetry 1 Full 3 Partial 0 @PUTMOS-I, Symmetry 2 Full 1 Partial 0 @PUTMOS-I, Symmetry 3 Full 1 Partial 3 @PUTMOS-I, Symmetry 4 Full 0 Partial 2 @PUTMOS-I, NEWMOS already exists and will be deleted. @PRJDEN-I, Analyzing reference function density. Trace of projected alpha density matrix = 1.000000000 Alpha part of wavefunction is symmetric. ORBITAL EIGENVALUES (ALPHA) (1H = 27.2116089 eV) MO # E(hartree) E(eV) FULLSYM COMPSYM ---- -------------------- -------------------- ------- --------- 1 1 -20.5532569857 -559.2871904440 A1 A1 (1) 2 2 -1.3317427014 -36.2388615275 A1 A1 (1) 3 17 -0.6925675280 -18.8458766997 B2 B2 (3) 4 3 -0.5689356554 -15.4816545357 A1 A1 (1) 5 13 -0.4934759089 -13.4282734284 B1 B1 (2) +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ 6 4 0.1910225720 5.1980315183 A1 A1 (1) 7 18 0.2560372254 6.9671848394 B2 B2 (3) 8 19 0.7855779636 21.3768402952 B2 B2 (3) 9 5 0.8761790052 23.8422404052 A1 A1 (1) 10 6 1.1734840790 31.9323897912 A1 A1 (1) 11 14 1.2026267232 32.7254080287 B1 B1 (2) 12 20 1.2716384073 34.6033269853 B2 B2 (3) 13 7 1.5513577643 42.2149407247 A1 A1 (1) 14 24 1.6043738324 43.6575932364 A2 A2 (4) 15 15 1.7989865567 48.9533185732 B1 B1 (2) 16 8 2.0334836932 55.3343629367 A1 A1 (1) 17 21 2.0676968778 56.2653587348 B2 B2 (3) 18 22 2.5475590197 69.3231796607 B2 B2 (3) 19 9 2.6077565472 70.9612512347 A1 A1 (1) 20 16 3.3363534215 90.7875444124 B1 B1 (2) 21 25 3.3761713173 91.8710534196 A2 A2 (4) 22 10 3.5734567693 97.2395079811 A1 A1 (1) 23 11 3.9386424247 107.1767972058 A1 A1 (1) 24 23 4.2409678796 115.4035592396 B2 B2 (3) 25 12 26.0900889869 709.9532973325 A1 A1 (1) VSCF finished. @CHECKOUT-I, Total execution time : 0.0400 seconds. in runit xvscf 0 GETMEM: Allocated 24 MB of memory in. Full RHF integral transformation Transformation of IIII integrals : 1 pass through the AO integral file was required. 3047 AO integrals were read. 3548 MO integrals were written to HF2. Transformation of IIJJ integrals : 1 pass through the AO integral file was required. 3309 AO integrals were read. 3592 MO integrals were written to HF2. Transformation of IJIJ integrals : 1 pass through the AO integral file was required. 5200 AO integrals were read. 5593 MO integrals were written to HF2. Transformation of IJKL integrals : 1 pass through the AO integral file was required. 1891 AO integrals were read. 2016 MO integrals were written to HF2. Summary of active molecular orbitals: ------------------------------------------------------------------------ Index Eigenvalue Symmetry Index Eigenvalue Symmetry ------------------------------------------------------------------------ 1 -20.5532570 1 14 26.0900890 1 2 -1.3317427 1 15 1.2026267 2 3 -0.5689357 1 16 1.7989866 2 4 -0.4934759 2 17 3.3363534 2 5 -0.6925675 3 18 0.2560372 3 6 0.1910226 1 19 0.7855780 3 7 0.8761790 1 20 1.2716384 3 8 1.1734841 1 21 2.0676969 3 9 1.5513578 1 22 2.5475590 3 10 2.0334837 1 23 4.2409679 3 11 2.6077565 1 24 1.6043738 4 12 3.5734568 1 25 3.3761713 4 13 3.9386424 1 ------------------------------------------------------------------------ @CHECKOUT-I, Total execution time : 0.0100 seconds. in runit xvtran 0 GETMEM: Allocated 24 MB of memory in. Processing integrals for CCSD calculation. @GMOIAA-I, Processing MO integrals for spin case AA. @GMOIAA-I, Generation of integral list completed. TYPE NUMBER ---- -------- PPPP 6126 PPPH 5760 PPHH 1431 PHPH 933 PHHH 450 HHHH 49 TOTAL 14749 compressed abcd list will be used compressed abcd list will be used @FORMT2-I, Second-order MBPT correlation energies: ---------------------------------------------- E(SCF) = -76.013960186104 a.u. E2(AA) = -0.026028972460 a.u. E2(AB) = -0.165429174006 a.u. E2(TOT) = -0.217487118927 a.u. Total MBPT(2) energy = -76.231447305031 a.u. ---------------------------------------------- Largest T2 amplitudes for spin case AB: _ _ _ _ _ _ i j a b i j a b i j a b ----------------------------------------------------------------------------- [ 4 4 15 15]-0.04708 [ 3 3 8 8]-0.03219 [ 5 5 19 19]-0.03026 [ 4 3 15 8]-0.02923 [ 3 4 8 15]-0.02923 [ 5 5 18 18]-0.02721 [ 5 4 20 15]-0.02384 [ 4 5 15 20]-0.02384 [ 5 4 18 15]-0.02321 [ 4 5 15 18]-0.02321 [ 5 5 7 7]-0.02308 [ 5 5 20 20]-0.02214 [ 3 3 19 19]-0.02200 [ 5 3 18 8]-0.01875 [ 3 5 8 18]-0.01875 ----------------------------------------------------------------------------- Norm of T2AB vector ( 2762 symmetry allowed elements): 0.1943474329. ----------------------------------------------------------------------------- @CHECKOUT-I, Total execution time : 0.0100 seconds. in runit xintprc 0 GETMEM: Allocated 24 MB of memory in. CCSD energy will be calculated. Correlation energies computed from initial T amplitudes: Initial T amplitudes: Largest T2 amplitudes for spin case AB: _ _ _ _ _ _ i j a b i j a b i j a b ----------------------------------------------------------------------------- [ 4 4 15 15]-0.04708 [ 3 3 8 8]-0.03219 [ 5 5 19 19]-0.03026 [ 4 3 15 8]-0.02923 [ 3 4 8 15]-0.02923 [ 5 5 18 18]-0.02721 [ 5 4 20 15]-0.02384 [ 4 5 15 20]-0.02384 [ 5 4 18 15]-0.02321 [ 4 5 15 18]-0.02321 [ 5 5 7 7]-0.02308 [ 5 5 20 20]-0.02214 [ 3 3 19 19]-0.02200 [ 5 3 18 8]-0.01875 [ 3 5 8 18]-0.01875 ----------------------------------------------------------------------------- Norm of T2AB vector ( 2762 symmetry allowed elements): 0.1943474329. ----------------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0260290 a.u. The AB contribution to the correlation energy is: -0.1654292 a.u. The total correlation energy is -0.217487118927 a.u. W(mnij) AB contribution = 0.0285921460 a.u. W(abef) AB contribution = 0.0311882132 a.u. W(mbej) AB contribution = -0.0754175328 a.u. After 1 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0003471701 0.0058760300 5 22 T2 AA 0.0000208363 0.0034495027 5 4 18 15 T2 AB 0.0000084754-0.0036881292 5 5 19 19 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0239272 a.u. The AB contribution to the correlation energy is: -0.1748943 a.u. The total correlation energy is -0.222748692657 a.u. Convergence information after 1 iterations: Largest element of residual vector : 0.58760300E-02. Largest element of DIIS residual : 0.58760300E-02. W(mnij) AB contribution = 0.0325970109 a.u. W(abef) AB contribution = 0.0356080591 a.u. W(mbej) AB contribution = -0.0910963537 a.u. After 2 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000664135-0.0008732037 2 6 T2 AA 0.0000034535 0.0005348329 4 3 15 8 T2 AB 0.0000033293-0.0018527462 5 5 18 18 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0235406 a.u. The AB contribution to the correlation energy is: -0.1790164 a.u. The total correlation energy is -0.226097657223 a.u. Convergence information after 2 iterations: Largest element of residual vector : -0.18527462E-02. Largest element of DIIS residual : -0.21909674E-02. W(mnij) AB contribution = 0.0353200868 a.u. W(abef) AB contribution = 0.0384686307 a.u. W(mbej) AB contribution = -0.1001931459 a.u. After 3 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000330532 0.0008255011 3 6 T2 AA 0.0000015926 0.0002821857 5 4 18 15 T2 AB 0.0000007602-0.0003622980 5 5 19 18 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0232713 a.u. The AB contribution to the correlation energy is: -0.1804542 a.u. The total correlation energy is -0.226996813888 a.u. Convergence information after 3 iterations: Largest element of residual vector : 0.82550107E-03. Largest element of DIIS residual : 0.70900937E-03. W(mnij) AB contribution = 0.0358950196 a.u. W(abef) AB contribution = 0.0390655045 a.u. W(mbej) AB contribution = -0.1023257560 a.u. After 4 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000062127 0.0001626455 3 6 T2 AA 0.0000002384-0.0000362886 5 3 18 7 T2 AB 0.0000001806-0.0001330748 5 5 18 18 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0231928 a.u. The AB contribution to the correlation energy is: -0.1808903 a.u. The total correlation energy is -0.227275797132 a.u. Convergence information after 4 iterations: Largest element of residual vector : 0.16264551E-03. Largest element of DIIS residual : 0.93765888E-04. W(mnij) AB contribution = 0.0359649979 a.u. W(abef) AB contribution = 0.0391327367 a.u. W(mbej) AB contribution = -0.1025636931 a.u. After 5 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000033773 0.0001153501 3 6 T2 AA 0.0000000512-0.0000105437 5 3 18 7 T2 AB 0.0000000376 0.0000228386 5 5 6 6 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0231789 a.u. The AB contribution to the correlation energy is: -0.1809349 a.u. The total correlation energy is -0.227292761879 a.u. Convergence information after 5 iterations: Largest element of residual vector : 0.11535008E-03. Largest element of DIIS residual : 0.77537244E-04. Largest T1 amplitudes for spin case AA: i a i a i a ----------------------------------------------------------------------------- [ 5 22 ] 0.00712 [ 3 6 ] 0.00699 [ 5 18 ]-0.00584 [ 5 20 ] 0.00526 [ 3 11 ]-0.00480 [ 2 8 ]-0.00426 [ 2 6 ]-0.00371 [ 3 7 ] 0.00307 [ 4 16 ]-0.00298 [ 3 9 ] 0.00290 [ 2 11 ] 0.00284 [ 4 15 ]-0.00282 [ 2 10 ] 0.00237 [ 5 19 ]-0.00200 [ 2 13 ] 0.00087 ----------------------------------------------------------------------------- Norm of T1AA vector ( 36 symmetry allowed elements): 0.0164738806. ----------------------------------------------------------------------------- Largest T2 amplitudes for spin case AB: _ _ _ _ _ _ i j a b i j a b i j a b ----------------------------------------------------------------------------- [ 4 4 15 15]-0.05125 [ 5 5 19 19]-0.03627 [ 3 3 8 8]-0.03475 [ 5 5 18 18]-0.03053 [ 4 3 15 8]-0.02854 [ 3 4 8 15]-0.02854 [ 5 5 7 7]-0.02787 [ 3 3 19 19]-0.02598 [ 5 4 20 15]-0.02330 [ 4 5 15 20]-0.02330 [ 5 5 20 20]-0.02275 [ 5 4 18 15]-0.02183 [ 4 5 15 18]-0.02183 [ 5 3 7 19] 0.02160 [ 3 5 19 7] 0.02160 ----------------------------------------------------------------------------- Norm of T2AB vector ( 2762 symmetry allowed elements): 0.2166027521. ----------------------------------------------------------------------------- W(mnij) AB contribution = 0.0359750070 a.u. W(abef) AB contribution = 0.0391437217 a.u. W(mbej) AB contribution = -0.1026001246 a.u. After 6 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000011923 0.0000399266 3 6 T2 AA 0.0000000134-0.0000026694 5 3 18 7 T2 AB 0.0000000118 0.0000088805 5 5 6 6 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0231766 a.u. The AB contribution to the correlation energy is: -0.1809421 a.u. The total correlation energy is -0.227295197534 a.u. Convergence information after 6 iterations: Largest element of residual vector : 0.39926618E-04. Largest element of DIIS residual : 0.16937314E-04. W(mnij) AB contribution = 0.0359716909 a.u. W(abef) AB contribution = 0.0391405068 a.u. W(mbej) AB contribution = -0.1025888964 a.u. After 7 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000004381 0.0000150675 3 6 T2 AA 0.0000000049 0.0000010311 4 3 15 6 T2 AB 0.0000000027-0.0000017046 3 3 6 6 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0231770 a.u. The AB contribution to the correlation energy is: -0.1809405 a.u. The total correlation energy is -0.227294562731 a.u. Convergence information after 7 iterations: Largest element of residual vector : 0.15067462E-04. Largest element of DIIS residual : 0.39859043E-05. W(mnij) AB contribution = 0.0359724791 a.u. W(abef) AB contribution = 0.0391414243 a.u. W(mbej) AB contribution = -0.1025912722 a.u. After 8 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000636 0.0000021429 3 6 T2 AA 0.0000000019 0.0000004902 5 3 18 6 T2 AB 0.0000000011 0.0000010758 5 5 18 18 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0231770 a.u. The AB contribution to the correlation energy is: -0.1809407 a.u. The total correlation energy is -0.227294741144 a.u. Convergence information after 8 iterations: Largest element of residual vector : 0.21428646E-05. Largest element of DIIS residual : 0.73244661E-06. W(mnij) AB contribution = 0.0359721693 a.u. W(abef) AB contribution = 0.0391410993 a.u. W(mbej) AB contribution = -0.1025902059 a.u. After 9 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000116 0.0000003783 3 6 T2 AA 0.0000000005 0.0000001153 5 3 18 6 T2 AB 0.0000000003-0.0000002509 5 5 6 6 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0231771 a.u. The AB contribution to the correlation energy is: -0.1809405 a.u. The total correlation energy is -0.227294713145 a.u. Convergence information after 9 iterations: Largest element of residual vector : 0.37830084E-06. Largest element of DIIS residual : -0.15856905E-06. W(mnij) AB contribution = 0.0359721499 a.u. W(abef) AB contribution = 0.0391410777 a.u. W(mbej) AB contribution = -0.1025901026 a.u. After 10 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000024 0.0000000700 3 6 T2 AA 0.0000000001 0.0000000251 5 3 19 6 T2 AB 0.0000000001 0.0000000524 5 5 18 18 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0231771 a.u. The AB contribution to the correlation energy is: -0.1809405 a.u. The total correlation energy is -0.227294689552 a.u. Convergence information after 10 iterations: Largest element of residual vector : 0.70030718E-07. Largest element of DIIS residual : -0.49962438E-07. Largest T1 amplitudes for spin case AA: i a i a i a ----------------------------------------------------------------------------- [ 5 22 ] 0.00712 [ 3 6 ] 0.00709 [ 5 18 ]-0.00582 [ 5 20 ] 0.00526 [ 3 11 ]-0.00479 [ 2 8 ]-0.00426 [ 2 6 ]-0.00369 [ 3 7 ] 0.00308 [ 4 16 ]-0.00298 [ 3 9 ] 0.00290 [ 2 11 ] 0.00284 [ 4 15 ]-0.00282 [ 2 10 ] 0.00237 [ 5 19 ]-0.00199 [ 2 13 ] 0.00087 ----------------------------------------------------------------------------- Norm of T1AA vector ( 36 symmetry allowed elements): 0.0165083437. ----------------------------------------------------------------------------- Largest T2 amplitudes for spin case AB: _ _ _ _ _ _ i j a b i j a b i j a b ----------------------------------------------------------------------------- [ 4 4 15 15]-0.05124 [ 5 5 19 19]-0.03627 [ 3 3 8 8]-0.03474 [ 5 5 18 18]-0.03053 [ 4 3 15 8]-0.02854 [ 3 4 8 15]-0.02854 [ 5 5 7 7]-0.02787 [ 3 3 19 19]-0.02599 [ 5 4 20 15]-0.02330 [ 4 5 15 20]-0.02330 [ 5 5 20 20]-0.02275 [ 5 4 18 15]-0.02183 [ 4 5 15 18]-0.02183 [ 5 3 7 19] 0.02160 [ 3 5 19 7] 0.02160 ----------------------------------------------------------------------------- Norm of T2AB vector ( 2762 symmetry allowed elements): 0.2165954341. ----------------------------------------------------------------------------- W(mnij) AB contribution = 0.0359721259 a.u. W(abef) AB contribution = 0.0391410539 a.u. W(mbej) AB contribution = -0.1025900250 a.u. After 11 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000005-0.0000000115 3 6 T2 AA 0.0000000000 0.0000000033 5 3 18 6 T2 AB 0.0000000000-0.0000000105 3 3 18 18 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0231771 a.u. The AB contribution to the correlation energy is: -0.1809405 a.u. The total correlation energy is -0.227294684784 a.u. Convergence information after 11 iterations: Largest element of residual vector : -0.11465757E-07. Largest element of DIIS residual : -0.93259120E-08. W(mnij) AB contribution = 0.0359721264 a.u. W(abef) AB contribution = 0.0391410544 a.u. W(mbej) AB contribution = -0.1025900251 a.u. After 12 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000002 0.0000000037 3 6 T2 AA 0.0000000000 0.0000000007 5 3 18 6 T2 AB 0.0000000000 0.0000000030 3 3 6 6 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0231771 a.u. The AB contribution to the correlation energy is: -0.1809405 a.u. The total correlation energy is -0.227294684041 a.u. Convergence information after 12 iterations: Largest element of residual vector : 0.37161436E-08. Largest element of DIIS residual : 0.24438042E-08. W(mnij) AB contribution = 0.0359721258 a.u. W(abef) AB contribution = 0.0391410539 a.u. W(mbej) AB contribution = -0.1025900232 a.u. After 13 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000000 0.0000000007 3 6 T2 AA 0.0000000000 0.0000000001 3 2 8 6 T2 AB 0.0000000000-0.0000000006 3 3 18 18 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0231771 a.u. The AB contribution to the correlation energy is: -0.1809405 a.u. The total correlation energy is -0.227294683914 a.u. Convergence information after 13 iterations: Largest element of residual vector : 0.68826568E-09. Largest element of DIIS residual : -0.40474428E-09. W(mnij) AB contribution = 0.0359721258 a.u. W(abef) AB contribution = 0.0391410539 a.u. W(mbej) AB contribution = -0.1025900233 a.u. After 14 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000000 0.0000000006 3 6 T2 AA 0.0000000000 0.0000000000 5 2 19 6 T2 AB 0.0000000000 0.0000000001 5 5 6 6 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0231771 a.u. The AB contribution to the correlation energy is: -0.1809405 a.u. The total correlation energy is -0.227294683945 a.u. Convergence information after 14 iterations: Largest element of residual vector : 0.56903947E-09. Largest element of DIIS residual : 0.35515428E-09. W(mnij) AB contribution = 0.0359721259 a.u. W(abef) AB contribution = 0.0391410540 a.u. W(mbej) AB contribution = -0.1025900234 a.u. After 15 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000000 0.0000000002 3 6 T2 AA 0.0000000000 0.0000000000 5 3 18 7 T2 AB 0.0000000000 0.0000000000 5 3 6 18 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0231771 a.u. The AB contribution to the correlation energy is: -0.1809405 a.u. The total correlation energy is -0.227294683951 a.u. Convergence information after 15 iterations: Largest element of residual vector : 0.16157914E-09. Largest element of DIIS residual : 0.50327540E-10. Largest T1 amplitudes for spin case AA: i a i a i a ----------------------------------------------------------------------------- [ 5 22 ] 0.00712 [ 3 6 ] 0.00709 [ 5 18 ]-0.00582 [ 5 20 ] 0.00526 [ 3 11 ]-0.00479 [ 2 8 ]-0.00426 [ 2 6 ]-0.00369 [ 3 7 ] 0.00308 [ 4 16 ]-0.00298 [ 3 9 ] 0.00290 [ 2 11 ] 0.00284 [ 4 15 ]-0.00282 [ 2 10 ] 0.00237 [ 5 19 ]-0.00199 [ 2 13 ] 0.00087 ----------------------------------------------------------------------------- Norm of T1AA vector ( 36 symmetry allowed elements): 0.0165083332. ----------------------------------------------------------------------------- Largest T2 amplitudes for spin case AB: _ _ _ _ _ _ i j a b i j a b i j a b ----------------------------------------------------------------------------- [ 4 4 15 15]-0.05124 [ 5 5 19 19]-0.03627 [ 3 3 8 8]-0.03474 [ 5 5 18 18]-0.03053 [ 4 3 15 8]-0.02854 [ 3 4 8 15]-0.02854 [ 5 5 7 7]-0.02787 [ 3 3 19 19]-0.02599 [ 5 4 20 15]-0.02330 [ 4 5 15 20]-0.02330 [ 5 5 20 20]-0.02275 [ 5 4 18 15]-0.02183 [ 4 5 15 18]-0.02183 [ 5 3 7 19] 0.02160 [ 3 5 19 7] 0.02160 ----------------------------------------------------------------------------- Norm of T2AB vector ( 2762 symmetry allowed elements): 0.2165954338. ----------------------------------------------------------------------------- W(mnij) AB contribution = 0.0359721259 a.u. W(abef) AB contribution = 0.0391410540 a.u. W(mbej) AB contribution = -0.1025900234 a.u. After 16 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000000 0.0000000000 3 6 T2 AA 0.0000000000 0.0000000000 5 4 18 15 T2 AB 0.0000000000 0.0000000000 5 3 6 18 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0231771 a.u. The AB contribution to the correlation energy is: -0.1809405 a.u. The total correlation energy is -0.227294683959 a.u. Convergence information after 16 iterations: Largest element of residual vector : 0.43739365E-10. Largest element of DIIS residual : 0.15351809E-10. W(mnij) AB contribution = 0.0359721259 a.u. W(abef) AB contribution = 0.0391410540 a.u. W(mbej) AB contribution = -0.1025900235 a.u. After 17 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000000 0.0000000000 3 6 T2 AA 0.0000000000 0.0000000000 5 4 18 15 T2 AB 0.0000000000 0.0000000000 5 5 6 6 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0231771 a.u. The AB contribution to the correlation energy is: -0.1809405 a.u. The total correlation energy is -0.227294683961 a.u. Convergence information after 17 iterations: Largest element of residual vector : 0.63738346E-11. Largest element of DIIS residual : 0.27045465E-11. W(mnij) AB contribution = 0.0359721259 a.u. W(abef) AB contribution = 0.0391410540 a.u. W(mbej) AB contribution = -0.1025900235 a.u. After 18 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000000 0.0000000000 5 18 T2 AA 0.0000000000 0.0000000000 5 3 19 6 T2 AB 0.0000000000 0.0000000000 5 5 6 6 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0231771 a.u. The AB contribution to the correlation energy is: -0.1809405 a.u. The total correlation energy is -0.227294683962 a.u. Convergence information after 18 iterations: Largest element of residual vector : 0.13718358E-11. Largest element of DIIS residual : -0.84418954E-12. W(mnij) AB contribution = 0.0359721259 a.u. W(abef) AB contribution = 0.0391410540 a.u. W(mbej) AB contribution = -0.1025900235 a.u. After 19 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000000 0.0000000000 3 6 T2 AA 0.0000000000 0.0000000000 5 3 18 6 T2 AB 0.0000000000 0.0000000000 3 3 6 6 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0231771 a.u. The AB contribution to the correlation energy is: -0.1809405 a.u. The total correlation energy is -0.227294683962 a.u. Convergence information after 19 iterations: Largest element of residual vector : 0.57839063E-12. Largest element of DIIS residual : 0.37119916E-12. Amplitude equations converged in 19iterations. The AA contribution to the correlation energy is: -0.0231771 a.u. The AB contribution to the correlation energy is: -0.1809405 a.u. The total correlation energy is -0.227294683962 a.u. The CC iterations have converged. Summary of iterative solution of CC equations ----------------------------------------------------------- Correlation Total Iteration Energy Energy ----------------------------------------------------------- 0 -0.217487118927 -76.231447305031 DIIS 1 -0.222748692657 -76.236708878761 DIIS 2 -0.226097657223 -76.240057843326 DIIS 3 -0.226996813888 -76.240956999992 DIIS 4 -0.227275797132 -76.241235983236 DIIS 5 -0.227292761879 -76.241252947983 DIIS 6 -0.227295197534 -76.241255383638 DIIS 7 -0.227294562731 -76.241254748835 DIIS 8 -0.227294741144 -76.241254927248 DIIS 9 -0.227294713145 -76.241254899249 DIIS 10 -0.227294689552 -76.241254875656 DIIS 11 -0.227294684784 -76.241254870888 DIIS 12 -0.227294684041 -76.241254870144 DIIS 13 -0.227294683914 -76.241254870018 DIIS 14 -0.227294683945 -76.241254870048 DIIS 15 -0.227294683951 -76.241254870054 DIIS 16 -0.227294683959 -76.241254870063 DIIS 17 -0.227294683961 -76.241254870065 DIIS 18 -0.227294683962 -76.241254870065 DIIS 19 -0.227294683962 -76.241254870065 DIIS ----------------------------------------------------------- A miracle has come to pass. The CC iterations have converged. @CHECKOUT-I, Total execution time : 0.1500 seconds. in runit xvcc 0 GETMEM: Allocated 24 MB of memory in. there are 1 more gradients @CHECKOUT-I, Total execution time : 0.0100 seconds. in runit xsymcor 0 JODA beginning optimization cycle # 3. 1 O 8 15.99491 2 H 1 1.00783 3 H 1 1.00783 Rotational constants (in cm-1): 9.4477872746 14.7904213055 26.1550301570 Rotational constants (in MHz): 283237.5766519408 443405.7379230575 784108.1878333326 @SYMMETRY-I, Point group has changed to C2v . There are 25 basis functions. in runit xjoda 0 One- and two-electron integrals over symmetry-adapted AOs are calculated. Spherical harmonics are used. Integrals less than 0.10E-13 are neglected. Basis function not normalized: Center (as ordered in MOL file): 1 Angular Momentum type : s Offset within angular momentum : 1 : 1.2653122098 Basis function not normalized: Center (as ordered in MOL file): 1 Angular Momentum type : p Offset within angular momentum : 1 : 1.4399227038 Basis function not normalized: Center (as ordered in MOL file): 2 Angular Momentum type : s Offset within angular momentum : 1 : 1.7013118403 Nuclear repulsion energy : 9.1528007648 a.u. required memory for a1 array 4002504 words required memory for a2 array 2008856 words GETMEM: Allocated 30 MB of memory in. @MOLECU-I, One electron integrals required 0.00000 seconds. @TWOEL-I, 3047 integrals of symmetry type I I I I @TWOEL-I, 5200 integrals of symmetry type I J I J @TWOEL-I, 3309 integrals of symmetry type I I J J @TWOEL-I, 1891 integrals of symmetry type I J K L @TWOEL-I, Total number of 2-e integrals 13447. @MOLECU-I, Two electron integrals required 0.08000 seconds. @CHECKOUT-I, Total execution time : 0.0900 seconds. in runit xvmol 0 GETMEM: Allocated 24 MB of memory in. @CHECKOUT-I, Total execution time : 0.0000 seconds. in runit xvmol2ja 0 There are 25 functions in the AO basis. There are 4 irreducible representations. Irrep # of functions 1 12 2 4 3 7 4 2 Parameters for SCF calculation: SCF reference function: RHF Maximum number of iterations: 150 Full symmetry point group: C2v Computational point group: C2v Initial density matrix: MOREAD SCF convergence tolerance: 10**(-12) DIIS convergence acceleration: ON Latest start for DIIS: 8 DIIS order: 6 Memory information: 73338 words required. Fock matrices are constructed from AO integral file. GETMEM: Allocated 0 MB of memory in. Initialization and symmetry analysis required 0.000 seconds. @INITGES-I, Occupancies from core Hamiltonian: Alpha population by irrep: 3 1 1 0 Beta population by irrep: 3 1 1 0 -------------------------------------------------------------------- Iteration Total Energy Largest Density Difference -------------------------------------------------------------------- processed 3047 ao basis integrals from 6 buffers. processed 3309 ao basis integrals from 6 buffers. processed 5200 ao basis integrals from 9 buffers. 0 9.1528007648 0.0000000000D+00 current occupation vector 3 1 1 0 3 1 1 0 processed 3047 ao basis integrals from 6 buffers. processed 3309 ao basis integrals from 6 buffers. processed 5200 ao basis integrals from 9 buffers. 1 -67.9424657203 0.2682660555D+01 largest error matrix element: -0.3960930385D+01 norm of error vector: 0.1041679386D+02 current occupation vector 3 1 1 0 3 1 1 0 processed 3047 ao basis integrals from 6 buffers. processed 3309 ao basis integrals from 6 buffers. processed 5200 ao basis integrals from 9 buffers. 2 -69.7238588472 0.5512163091D+01 largest error matrix element: -0.1522594022D+01 norm of error vector: 0.5261327823D+01 current occupation vector 3 0 2 0 3 0 2 0 processed 3047 ao basis integrals from 6 buffers. processed 3309 ao basis integrals from 6 buffers. processed 5200 ao basis integrals from 9 buffers. 3 -73.1582739234 0.5507411300D+01 largest error matrix element: -0.1420359993D+01 norm of error vector: 0.5240793333D+01 current occupation vector 3 1 1 0 3 1 1 0 processed 3047 ao basis integrals from 6 buffers. processed 3309 ao basis integrals from 6 buffers. processed 5200 ao basis integrals from 9 buffers. 4 -73.3658428584 0.3014463755D+01 largest error matrix element: 0.1134701790D+01 norm of error vector: 0.3962201623D+01 current occupation vector 4 0 1 0 4 0 1 0 processed 3047 ao basis integrals from 6 buffers. processed 3309 ao basis integrals from 6 buffers. processed 5200 ao basis integrals from 9 buffers. 5 -74.6282167109 0.2901649775D+01 largest error matrix element: -0.1148335137D+01 norm of error vector: 0.3904427923D+01 current occupation vector 3 1 1 0 3 1 1 0 processed 3047 ao basis integrals from 6 buffers. processed 3309 ao basis integrals from 6 buffers. processed 5200 ao basis integrals from 9 buffers. 6 -75.4853590160 0.1093015664D+01 largest error matrix element: 0.7893208414D+00 norm of error vector: 0.2411753147D+01 current occupation vector 3 1 1 0 3 1 1 0 processed 3047 ao basis integrals from 6 buffers. processed 3309 ao basis integrals from 6 buffers. processed 5200 ao basis integrals from 9 buffers. 7 -75.8253613154 0.5971062320D+00 largest error matrix element: 0.4623847436D+00 norm of error vector: 0.1547371654D+01 current occupation vector 3 1 1 0 3 1 1 0 processed 3047 ao basis integrals from 6 buffers. processed 3309 ao basis integrals from 6 buffers. processed 5200 ao basis integrals from 9 buffers. 8 -75.9482144562 0.3786171521D+00 largest error matrix element: -0.2897813368D+00 norm of error vector: 0.8877116836D+00 current occupation vector 3 1 1 0 3 1 1 0 processed 3047 ao basis integrals from 6 buffers. processed 3309 ao basis integrals from 6 buffers. processed 5200 ao basis integrals from 9 buffers. 9 -76.0140453474 0.1390145501D+00 largest error matrix element: 0.2226487851D-02 norm of error vector: 0.6750294543D-02 current occupation vector 3 1 1 0 3 1 1 0 processed 3047 ao basis integrals from 6 buffers. processed 3309 ao basis integrals from 6 buffers. processed 5200 ao basis integrals from 9 buffers. 10 -76.0140559293 0.2202710634D-02 largest error matrix element: 0.1168075274D-02 norm of error vector: 0.2822094429D-02 current occupation vector 3 1 1 0 3 1 1 0 processed 3047 ao basis integrals from 6 buffers. processed 3309 ao basis integrals from 6 buffers. processed 5200 ao basis integrals from 9 buffers. 11 -76.0140573303 0.9171888341D-03 largest error matrix element: 0.1222588996D-03 norm of error vector: 0.3326707455D-03 current occupation vector 3 1 1 0 3 1 1 0 processed 3047 ao basis integrals from 6 buffers. processed 3309 ao basis integrals from 6 buffers. processed 5200 ao basis integrals from 9 buffers. 12 -76.0140573644 0.1474202198D-03 largest error matrix element: 0.1785133752D-04 norm of error vector: 0.4427804927D-04 current occupation vector 3 1 1 0 3 1 1 0 processed 3047 ao basis integrals from 6 buffers. processed 3309 ao basis integrals from 6 buffers. processed 5200 ao basis integrals from 9 buffers. 13 -76.0140573648 0.1767873826D-04 largest error matrix element: 0.2589028805D-05 norm of error vector: 0.6763364763D-05 current occupation vector 3 1 1 0 3 1 1 0 processed 3047 ao basis integrals from 6 buffers. processed 3309 ao basis integrals from 6 buffers. processed 5200 ao basis integrals from 9 buffers. 14 -76.0140573648 0.2831675381D-05 largest error matrix element: 0.4897223645D-06 norm of error vector: 0.1193233886D-05 current occupation vector 3 1 1 0 3 1 1 0 processed 3047 ao basis integrals from 6 buffers. processed 3309 ao basis integrals from 6 buffers. processed 5200 ao basis integrals from 9 buffers. 15 -76.0140573648 0.5065247860D-06 largest error matrix element: 0.1040019397D-06 norm of error vector: 0.3206006984D-06 current occupation vector 3 1 1 0 3 1 1 0 processed 3047 ao basis integrals from 6 buffers. processed 3309 ao basis integrals from 6 buffers. processed 5200 ao basis integrals from 9 buffers. 16 -76.0140573648 0.1048287536D-06 largest error matrix element: -0.1829791183D-07 norm of error vector: 0.6255039038D-07 current occupation vector 3 1 1 0 3 1 1 0 processed 3047 ao basis integrals from 6 buffers. processed 3309 ao basis integrals from 6 buffers. processed 5200 ao basis integrals from 9 buffers. 17 -76.0140573648 0.3025934059D-07 largest error matrix element: -0.3270163781D-08 norm of error vector: 0.1099037669D-07 current occupation vector 3 1 1 0 3 1 1 0 processed 3047 ao basis integrals from 6 buffers. processed 3309 ao basis integrals from 6 buffers. processed 5200 ao basis integrals from 9 buffers. 18 -76.0140573648 0.3863528719D-08 largest error matrix element: 0.1703216671D-08 norm of error vector: 0.4849549525D-08 current occupation vector 3 1 1 0 3 1 1 0 processed 3047 ao basis integrals from 6 buffers. processed 3309 ao basis integrals from 6 buffers. processed 5200 ao basis integrals from 9 buffers. 19 -76.0140573648 0.1257941973D-08 largest error matrix element: -0.1754776082D-09 norm of error vector: 0.4621550340D-09 current occupation vector 3 1 1 0 3 1 1 0 processed 3047 ao basis integrals from 6 buffers. processed 3309 ao basis integrals from 6 buffers. processed 5200 ao basis integrals from 9 buffers. 20 -76.0140573648 0.1438326125D-09 largest error matrix element: 0.3198428162D-10 norm of error vector: 0.1100186656D-09 current occupation vector 3 1 1 0 3 1 1 0 processed 3047 ao basis integrals from 6 buffers. processed 3309 ao basis integrals from 6 buffers. processed 5200 ao basis integrals from 9 buffers. 21 -76.0140573648 0.3952083105D-10 largest error matrix element: 0.8868005430D-11 norm of error vector: 0.2177362791D-10 current occupation vector 3 1 1 0 3 1 1 0 processed 3047 ao basis integrals from 6 buffers. processed 3309 ao basis integrals from 6 buffers. processed 5200 ao basis integrals from 9 buffers. 22 -76.0140573648 0.9324652162D-11 largest error matrix element: -0.1741562892D-11 norm of error vector: 0.3479929930D-11 current occupation vector 3 1 1 0 3 1 1 0 processed 3047 ao basis integrals from 6 buffers. processed 3309 ao basis integrals from 6 buffers. processed 5200 ao basis integrals from 9 buffers. 23 -76.0140573648 0.1771249813D-11 largest error matrix element: 0.2311489236D-12 norm of error vector: 0.5661941430D-12 current occupation vector 3 1 1 0 3 1 1 0 SCF has converged. processed 3047 ao basis integrals from 6 buffers. processed 3309 ao basis integrals from 6 buffers. processed 5200 ao basis integrals from 9 buffers. E(SCF)= -76.0140573648 0.2449151992D-12 Eigenvector printing suppressed. @PUTMOS-I, Writing converged MOs to NEWMOS. @PUTMOS-I, Symmetry 1 Full 3 Partial 0 @PUTMOS-I, Symmetry 2 Full 1 Partial 0 @PUTMOS-I, Symmetry 3 Full 1 Partial 3 @PUTMOS-I, Symmetry 4 Full 0 Partial 2 @PUTMOS-I, NEWMOS already exists and will be deleted. @PRJDEN-I, Analyzing reference function density. Trace of projected alpha density matrix = 1.000000000 Alpha part of wavefunction is symmetric. ORBITAL EIGENVALUES (ALPHA) (1H = 27.2116089 eV) MO # E(hartree) E(eV) FULLSYM COMPSYM ---- -------------------- -------------------- ------- --------- 1 1 -20.5529540538 -559.2789471774 A1 A1 (1) 2 2 -1.3322208927 -36.2518738840 A1 A1 (1) 3 17 -0.6935738650 -18.8732607478 B2 B2 (3) 4 3 -0.5687933299 -15.4777816300 A1 A1 (1) 5 13 -0.4935009090 -13.4289537219 B1 B1 (2) +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ 6 4 0.1912885419 5.2052689869 A1 A1 (1) 7 18 0.2562077781 6.9718258509 B2 B2 (3) 8 19 0.7871021381 21.4183155347 B2 B2 (3) 9 5 0.8766036907 23.8537967809 A1 A1 (1) 10 6 1.1730942677 31.9217823993 A1 A1 (1) 11 14 1.2026713086 32.7266212701 B1 B1 (2) 12 20 1.2713731111 34.5961078485 B2 B2 (3) 13 7 1.5530595604 42.2612493354 A1 A1 (1) 14 24 1.6040374437 43.6484395568 A2 A2 (4) 15 15 1.8002498259 48.9876941609 B1 B1 (2) 16 8 2.0335107862 55.3351001809 A1 A1 (1) 17 21 2.0678867313 56.2705249551 B2 B2 (3) 18 22 2.5510278616 69.4175724303 B2 B2 (3) 19 9 2.6105795538 71.0380697844 A1 A1 (1) 20 16 3.3365607049 90.7931849288 B1 B1 (2) 21 25 3.3782021335 91.9263151961 A2 A2 (4) 22 10 3.5747268019 97.2740676096 A1 A1 (1) 23 11 3.9414957493 107.2544407591 A1 A1 (1) 24 23 4.2413321940 115.4134728216 B2 B2 (3) 25 12 26.0916620335 709.9961024587 A1 A1 (1) VSCF finished. @CHECKOUT-I, Total execution time : 0.0300 seconds. in runit xvscf 0 GETMEM: Allocated 24 MB of memory in. Full RHF integral transformation Transformation of IIII integrals : 1 pass through the AO integral file was required. 3047 AO integrals were read. 3548 MO integrals were written to HF2. Transformation of IIJJ integrals : 1 pass through the AO integral file was required. 3309 AO integrals were read. 3592 MO integrals were written to HF2. Transformation of IJIJ integrals : 1 pass through the AO integral file was required. 5200 AO integrals were read. 5593 MO integrals were written to HF2. Transformation of IJKL integrals : 1 pass through the AO integral file was required. 1891 AO integrals were read. 2016 MO integrals were written to HF2. Summary of active molecular orbitals: ------------------------------------------------------------------------ Index Eigenvalue Symmetry Index Eigenvalue Symmetry ------------------------------------------------------------------------ 1 -20.5529541 1 14 26.0916620 1 2 -1.3322209 1 15 1.2026713 2 3 -0.5687933 1 16 1.8002498 2 4 -0.4935009 2 17 3.3365607 2 5 -0.6935739 3 18 0.2562078 3 6 0.1912885 1 19 0.7871021 3 7 0.8766037 1 20 1.2713731 3 8 1.1730943 1 21 2.0678867 3 9 1.5530596 1 22 2.5510279 3 10 2.0335108 1 23 4.2413322 3 11 2.6105796 1 24 1.6040374 4 12 3.5747268 1 25 3.3782021 4 13 3.9414957 1 ------------------------------------------------------------------------ @CHECKOUT-I, Total execution time : 0.0200 seconds. in runit xvtran 0 GETMEM: Allocated 24 MB of memory in. Processing integrals for CCSD calculation. @GMOIAA-I, Processing MO integrals for spin case AA. @GMOIAA-I, Generation of integral list completed. TYPE NUMBER ---- -------- PPPP 6126 PPPH 5760 PPHH 1431 PHPH 933 PHHH 450 HHHH 49 TOTAL 14749 compressed abcd list will be used compressed abcd list will be used @FORMT2-I, Second-order MBPT correlation energies: ---------------------------------------------- E(SCF) = -76.014057364832 a.u. E2(AA) = -0.026020207964 a.u. E2(AB) = -0.165346619480 a.u. E2(TOT) = -0.217387035408 a.u. Total MBPT(2) energy = -76.231444400240 a.u. ---------------------------------------------- Largest T2 amplitudes for spin case AB: _ _ _ _ _ _ i j a b i j a b i j a b ----------------------------------------------------------------------------- [ 4 4 15 15]-0.04707 [ 3 3 8 8]-0.03225 [ 5 5 19 19]-0.03023 [ 4 3 15 8]-0.02926 [ 3 4 8 15]-0.02926 [ 5 5 18 18]-0.02707 [ 5 4 20 15]-0.02383 [ 4 5 15 20]-0.02383 [ 5 4 18 15]-0.02316 [ 4 5 15 18]-0.02316 [ 5 5 7 7]-0.02313 [ 5 5 20 20]-0.02212 [ 3 3 19 19]-0.02199 [ 5 3 18 8]-0.01874 [ 3 5 8 18]-0.01874 ----------------------------------------------------------------------------- Norm of T2AB vector ( 2762 symmetry allowed elements): 0.1941867279. ----------------------------------------------------------------------------- @CHECKOUT-I, Total execution time : 0.0100 seconds. in runit xintprc 0 GETMEM: Allocated 24 MB of memory in. CCSD energy will be calculated. Correlation energies computed from initial T amplitudes: Initial T amplitudes: Largest T2 amplitudes for spin case AB: _ _ _ _ _ _ i j a b i j a b i j a b ----------------------------------------------------------------------------- [ 4 4 15 15]-0.04707 [ 3 3 8 8]-0.03225 [ 5 5 19 19]-0.03023 [ 4 3 15 8]-0.02926 [ 3 4 8 15]-0.02926 [ 5 5 18 18]-0.02707 [ 5 4 20 15]-0.02383 [ 4 5 15 20]-0.02383 [ 5 4 18 15]-0.02316 [ 4 5 15 18]-0.02316 [ 5 5 7 7]-0.02313 [ 5 5 20 20]-0.02212 [ 3 3 19 19]-0.02199 [ 5 3 18 8]-0.01874 [ 3 5 8 18]-0.01874 ----------------------------------------------------------------------------- Norm of T2AB vector ( 2762 symmetry allowed elements): 0.1941867279. ----------------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0260202 a.u. The AB contribution to the correlation energy is: -0.1653466 a.u. The total correlation energy is -0.217387035408 a.u. W(mnij) AB contribution = 0.0285599365 a.u. W(abef) AB contribution = 0.0311413977 a.u. W(mbej) AB contribution = -0.0753263379 a.u. After 1 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0003459994 0.0058617487 5 22 T2 AA 0.0000207794 0.0034345696 5 4 18 15 T2 AB 0.0000084597-0.0036841957 5 5 19 19 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0239250 a.u. The AB contribution to the correlation energy is: -0.1748156 a.u. The total correlation energy is -0.222665657482 a.u. Convergence information after 1 iterations: Largest element of residual vector : 0.58617487E-02. Largest element of DIIS residual : 0.58617487E-02. W(mnij) AB contribution = 0.0325613879 a.u. W(abef) AB contribution = 0.0355559881 a.u. W(mbej) AB contribution = -0.0909807715 a.u. After 2 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000661809-0.0008769979 2 6 T2 AA 0.0000034493 0.0005365892 4 3 15 8 T2 AB 0.0000033179-0.0018397531 5 5 18 18 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0235386 a.u. The AB contribution to the correlation energy is: -0.1789266 a.u. The total correlation energy is -0.226003853230 a.u. Convergence information after 2 iterations: Largest element of residual vector : -0.18397531E-02. Largest element of DIIS residual : -0.21777724E-02. W(mnij) AB contribution = 0.0352751089 a.u. W(abef) AB contribution = 0.0384053470 a.u. W(mbej) AB contribution = -0.1000450941 a.u. After 3 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000328450 0.0008185493 3 6 T2 AA 0.0000015845 0.0002806290 5 4 18 15 T2 AB 0.0000007559-0.0003593021 5 5 19 18 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0232700 a.u. The AB contribution to the correlation energy is: -0.1803608 a.u. The total correlation energy is -0.226900792269 a.u. Convergence information after 3 iterations: Largest element of residual vector : 0.81854928E-03. Largest element of DIIS residual : 0.70365856E-03. W(mnij) AB contribution = 0.0358457227 a.u. W(abef) AB contribution = 0.0389973570 a.u. W(mbej) AB contribution = -0.1021612325 a.u. After 4 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000061747 0.0001613184 3 6 T2 AA 0.0000002370-0.0000358766 5 3 18 7 T2 AB 0.0000001795-0.0001321673 5 5 18 18 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0231918 a.u. The AB contribution to the correlation energy is: -0.1807940 a.u. The total correlation energy is -0.227177668515 a.u. Convergence information after 4 iterations: Largest element of residual vector : 0.16131838E-03. Largest element of DIIS residual : 0.93184449E-04. W(mnij) AB contribution = 0.0359152473 a.u. W(abef) AB contribution = 0.0390640694 a.u. W(mbej) AB contribution = -0.1023974961 a.u. After 5 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000033481 0.0001143632 3 6 T2 AA 0.0000000508-0.0000104432 5 3 18 7 T2 AB 0.0000000373 0.0000226307 5 5 6 6 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0231781 a.u. The AB contribution to the correlation energy is: -0.1808384 a.u. The total correlation energy is -0.227194528332 a.u. Convergence information after 5 iterations: Largest element of residual vector : 0.11436323E-03. Largest element of DIIS residual : 0.76976329E-04. Largest T1 amplitudes for spin case AA: i a i a i a ----------------------------------------------------------------------------- [ 5 22 ] 0.00710 [ 3 6 ] 0.00694 [ 5 18 ]-0.00583 [ 5 20 ] 0.00522 [ 3 11 ]-0.00477 [ 2 8 ]-0.00425 [ 2 6 ]-0.00374 [ 3 7 ] 0.00304 [ 4 16 ]-0.00297 [ 3 9 ] 0.00290 [ 2 11 ] 0.00283 [ 4 15 ]-0.00280 [ 2 10 ] 0.00236 [ 5 19 ]-0.00198 [ 2 13 ] 0.00087 ----------------------------------------------------------------------------- Norm of T1AA vector ( 36 symmetry allowed elements): 0.0164124942. ----------------------------------------------------------------------------- Largest T2 amplitudes for spin case AB: _ _ _ _ _ _ i j a b i j a b i j a b ----------------------------------------------------------------------------- [ 4 4 15 15]-0.05125 [ 5 5 19 19]-0.03623 [ 3 3 8 8]-0.03482 [ 5 5 18 18]-0.03036 [ 4 3 15 8]-0.02857 [ 3 4 8 15]-0.02857 [ 5 5 7 7]-0.02792 [ 3 3 19 19]-0.02596 [ 5 4 20 15]-0.02329 [ 4 5 15 20]-0.02329 [ 5 5 20 20]-0.02274 [ 5 4 18 15]-0.02179 [ 4 5 15 18]-0.02179 [ 5 3 7 19] 0.02158 [ 3 5 19 7] 0.02158 ----------------------------------------------------------------------------- Norm of T2AB vector ( 2762 symmetry allowed elements): 0.2163924510. ----------------------------------------------------------------------------- W(mnij) AB contribution = 0.0359251734 a.u. W(abef) AB contribution = 0.0390749492 a.u. W(mbej) AB contribution = -0.1024335998 a.u. After 6 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000011833 0.0000396425 3 6 T2 AA 0.0000000133-0.0000026517 5 3 18 7 T2 AB 0.0000000117 0.0000087758 5 5 6 6 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0231757 a.u. The AB contribution to the correlation energy is: -0.1808455 a.u. The total correlation energy is -0.227196943688 a.u. Convergence information after 6 iterations: Largest element of residual vector : 0.39642533E-04. Largest element of DIIS residual : 0.16844034E-04. W(mnij) AB contribution = 0.0359218978 a.u. W(abef) AB contribution = 0.0390717782 a.u. W(mbej) AB contribution = -0.1024225175 a.u. After 7 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000004345 0.0000149460 3 6 T2 AA 0.0000000049 0.0000010241 4 3 15 6 T2 AB 0.0000000026-0.0000016788 3 3 6 6 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0231762 a.u. The AB contribution to the correlation energy is: -0.1808440 a.u. The total correlation energy is -0.227196316138 a.u. Convergence information after 7 iterations: Largest element of residual vector : 0.14946010E-04. Largest element of DIIS residual : 0.39622725E-05. W(mnij) AB contribution = 0.0359226773 a.u. W(abef) AB contribution = 0.0390726857 a.u. W(mbej) AB contribution = -0.1024248679 a.u. After 8 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000631 0.0000021264 3 6 T2 AA 0.0000000019 0.0000004842 5 3 18 6 T2 AB 0.0000000011 0.0000010616 5 5 18 18 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0231762 a.u. The AB contribution to the correlation energy is: -0.1808441 a.u. The total correlation energy is -0.227196492521 a.u. Convergence information after 8 iterations: Largest element of residual vector : 0.21263996E-05. Largest element of DIIS residual : 0.72229573E-06. W(mnij) AB contribution = 0.0359223705 a.u. W(abef) AB contribution = 0.0390723644 a.u. W(mbej) AB contribution = -0.1024238127 a.u. After 9 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000115 0.0000003745 3 6 T2 AA 0.0000000005 0.0000001136 5 3 18 6 T2 AB 0.0000000003-0.0000002479 5 5 6 6 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0231763 a.u. The AB contribution to the correlation energy is: -0.1808440 a.u. The total correlation energy is -0.227196464445 a.u. Convergence information after 9 iterations: Largest element of residual vector : 0.37453164E-06. Largest element of DIIS residual : -0.15651419E-06. W(mnij) AB contribution = 0.0359223510 a.u. W(abef) AB contribution = 0.0390723427 a.u. W(mbej) AB contribution = -0.1024237095 a.u. After 10 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000023 0.0000000685 3 6 T2 AA 0.0000000001 0.0000000248 5 3 19 6 T2 AB 0.0000000001 0.0000000515 5 5 18 18 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0231763 a.u. The AB contribution to the correlation energy is: -0.1808439 a.u. The total correlation energy is -0.227196441023 a.u. Convergence information after 10 iterations: Largest element of residual vector : 0.68499738E-07. Largest element of DIIS residual : -0.49788462E-07. Largest T1 amplitudes for spin case AA: i a i a i a ----------------------------------------------------------------------------- [ 5 22 ] 0.00711 [ 3 6 ] 0.00704 [ 5 18 ]-0.00582 [ 5 20 ] 0.00522 [ 3 11 ]-0.00477 [ 2 8 ]-0.00425 [ 2 6 ]-0.00372 [ 3 7 ] 0.00306 [ 4 16 ]-0.00297 [ 3 9 ] 0.00290 [ 2 11 ] 0.00283 [ 4 15 ]-0.00280 [ 2 10 ] 0.00236 [ 5 19 ]-0.00197 [ 2 13 ] 0.00087 ----------------------------------------------------------------------------- Norm of T1AA vector ( 36 symmetry allowed elements): 0.0164465590. ----------------------------------------------------------------------------- Largest T2 amplitudes for spin case AB: _ _ _ _ _ _ i j a b i j a b i j a b ----------------------------------------------------------------------------- [ 4 4 15 15]-0.05124 [ 5 5 19 19]-0.03623 [ 3 3 8 8]-0.03481 [ 5 5 18 18]-0.03036 [ 4 3 15 8]-0.02857 [ 3 4 8 15]-0.02857 [ 5 5 7 7]-0.02792 [ 3 3 19 19]-0.02596 [ 5 4 20 15]-0.02329 [ 4 5 15 20]-0.02329 [ 5 5 20 20]-0.02274 [ 5 4 18 15]-0.02179 [ 4 5 15 18]-0.02179 [ 5 3 7 19] 0.02158 [ 3 5 19 7] 0.02158 ----------------------------------------------------------------------------- Norm of T2AB vector ( 2762 symmetry allowed elements): 0.2163852210. ----------------------------------------------------------------------------- W(mnij) AB contribution = 0.0359223273 a.u. W(abef) AB contribution = 0.0390723192 a.u. W(mbej) AB contribution = -0.1024236327 a.u. After 11 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000005-0.0000000112 3 6 T2 AA 0.0000000000 0.0000000033 5 3 18 6 T2 AB 0.0000000000-0.0000000103 3 3 18 18 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0231763 a.u. The AB contribution to the correlation energy is: -0.1808439 a.u. The total correlation energy is -0.227196436264 a.u. Convergence information after 11 iterations: Largest element of residual vector : -0.11238910E-07. Largest element of DIIS residual : -0.91903451E-08. W(mnij) AB contribution = 0.0359223277 a.u. W(abef) AB contribution = 0.0390723196 a.u. W(mbej) AB contribution = -0.1024236327 a.u. After 12 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000002 0.0000000037 3 6 T2 AA 0.0000000000 0.0000000007 5 3 18 6 T2 AB 0.0000000000 0.0000000030 3 3 6 6 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0231763 a.u. The AB contribution to the correlation energy is: -0.1808439 a.u. The total correlation energy is -0.227196435527 a.u. Convergence information after 12 iterations: Largest element of residual vector : 0.36509134E-08. Largest element of DIIS residual : 0.24174388E-08. W(mnij) AB contribution = 0.0359223272 a.u. W(abef) AB contribution = 0.0390723191 a.u. W(mbej) AB contribution = -0.1024236309 a.u. After 13 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000000 0.0000000007 3 6 T2 AA 0.0000000000 0.0000000001 3 2 8 6 T2 AB 0.0000000000-0.0000000006 3 3 18 18 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0231763 a.u. The AB contribution to the correlation energy is: -0.1808439 a.u. The total correlation energy is -0.227196435403 a.u. Convergence information after 13 iterations: Largest element of residual vector : 0.67586240E-09. Largest element of DIIS residual : -0.40240307E-09. W(mnij) AB contribution = 0.0359223272 a.u. W(abef) AB contribution = 0.0390723192 a.u. W(mbej) AB contribution = -0.1024236310 a.u. After 14 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000000 0.0000000006 3 6 T2 AA 0.0000000000 0.0000000000 5 2 19 6 T2 AB 0.0000000000 0.0000000001 5 5 6 6 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0231763 a.u. The AB contribution to the correlation energy is: -0.1808439 a.u. The total correlation energy is -0.227196435433 a.u. Convergence information after 14 iterations: Largest element of residual vector : 0.56129631E-09. Largest element of DIIS residual : 0.35156266E-09. W(mnij) AB contribution = 0.0359223272 a.u. W(abef) AB contribution = 0.0390723192 a.u. W(mbej) AB contribution = -0.1024236311 a.u. After 15 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000000 0.0000000002 3 6 T2 AA 0.0000000000 0.0000000000 5 3 18 7 T2 AB 0.0000000000 0.0000000000 5 3 6 18 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0231763 a.u. The AB contribution to the correlation energy is: -0.1808439 a.u. The total correlation energy is -0.227196435439 a.u. Convergence information after 15 iterations: Largest element of residual vector : 0.15944636E-09. Largest element of DIIS residual : 0.49794128E-10. Largest T1 amplitudes for spin case AA: i a i a i a ----------------------------------------------------------------------------- [ 5 22 ] 0.00711 [ 3 6 ] 0.00704 [ 5 18 ]-0.00582 [ 5 20 ] 0.00522 [ 3 11 ]-0.00477 [ 2 8 ]-0.00425 [ 2 6 ]-0.00372 [ 3 7 ] 0.00306 [ 4 16 ]-0.00297 [ 3 9 ] 0.00290 [ 2 11 ] 0.00283 [ 4 15 ]-0.00280 [ 2 10 ] 0.00236 [ 5 19 ]-0.00197 [ 2 13 ] 0.00087 ----------------------------------------------------------------------------- Norm of T1AA vector ( 36 symmetry allowed elements): 0.0164465487. ----------------------------------------------------------------------------- Largest T2 amplitudes for spin case AB: _ _ _ _ _ _ i j a b i j a b i j a b ----------------------------------------------------------------------------- [ 4 4 15 15]-0.05124 [ 5 5 19 19]-0.03623 [ 3 3 8 8]-0.03481 [ 5 5 18 18]-0.03036 [ 4 3 15 8]-0.02857 [ 3 4 8 15]-0.02857 [ 5 5 7 7]-0.02792 [ 3 3 19 19]-0.02596 [ 5 4 20 15]-0.02329 [ 4 5 15 20]-0.02329 [ 5 5 20 20]-0.02274 [ 5 4 18 15]-0.02179 [ 4 5 15 18]-0.02179 [ 5 3 7 19] 0.02158 [ 3 5 19 7] 0.02158 ----------------------------------------------------------------------------- Norm of T2AB vector ( 2762 symmetry allowed elements): 0.2163852207. ----------------------------------------------------------------------------- W(mnij) AB contribution = 0.0359223272 a.u. W(abef) AB contribution = 0.0390723192 a.u. W(mbej) AB contribution = -0.1024236311 a.u. After 16 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000000 0.0000000000 3 6 T2 AA 0.0000000000 0.0000000000 5 4 18 15 T2 AB 0.0000000000 0.0000000000 5 3 6 18 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0231763 a.u. The AB contribution to the correlation energy is: -0.1808439 a.u. The total correlation energy is -0.227196435448 a.u. Convergence information after 16 iterations: Largest element of residual vector : 0.43364618E-10. Largest element of DIIS residual : 0.15256402E-10. W(mnij) AB contribution = 0.0359223273 a.u. W(abef) AB contribution = 0.0390723192 a.u. W(mbej) AB contribution = -0.1024236311 a.u. After 17 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000000 0.0000000000 3 6 T2 AA 0.0000000000 0.0000000000 5 4 18 15 T2 AB 0.0000000000 0.0000000000 5 5 6 6 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0231763 a.u. The AB contribution to the correlation energy is: -0.1808439 a.u. The total correlation energy is -0.227196435450 a.u. Convergence information after 17 iterations: Largest element of residual vector : 0.63540388E-11. Largest element of DIIS residual : 0.26832187E-11. W(mnij) AB contribution = 0.0359223273 a.u. W(abef) AB contribution = 0.0390723192 a.u. W(mbej) AB contribution = -0.1024236311 a.u. After 18 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000000 0.0000000000 5 18 T2 AA 0.0000000000 0.0000000000 5 3 19 6 T2 AB 0.0000000000 0.0000000000 5 5 6 6 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0231763 a.u. The AB contribution to the correlation energy is: -0.1808439 a.u. The total correlation energy is -0.227196435450 a.u. Convergence information after 18 iterations: Largest element of residual vector : 0.13638509E-11. Largest element of DIIS residual : -0.83669873E-12. W(mnij) AB contribution = 0.0359223273 a.u. W(abef) AB contribution = 0.0390723192 a.u. W(mbej) AB contribution = -0.1024236311 a.u. After 19 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000000 0.0000000000 3 6 T2 AA 0.0000000000 0.0000000000 5 3 18 6 T2 AB 0.0000000000 0.0000000000 3 3 6 6 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0231763 a.u. The AB contribution to the correlation energy is: -0.1808439 a.u. The total correlation energy is -0.227196435450 a.u. Convergence information after 19 iterations: Largest element of residual vector : 0.57510594E-12. Largest element of DIIS residual : 0.36790126E-12. Amplitude equations converged in 19iterations. The AA contribution to the correlation energy is: -0.0231763 a.u. The AB contribution to the correlation energy is: -0.1808439 a.u. The total correlation energy is -0.227196435450 a.u. The CC iterations have converged. Summary of iterative solution of CC equations ----------------------------------------------------------- Correlation Total Iteration Energy Energy ----------------------------------------------------------- 0 -0.217387035408 -76.231444400240 DIIS 1 -0.222665657482 -76.236723022315 DIIS 2 -0.226003853230 -76.240061218062 DIIS 3 -0.226900792269 -76.240958157101 DIIS 4 -0.227177668515 -76.241235033347 DIIS 5 -0.227194528332 -76.241251893164 DIIS 6 -0.227196943688 -76.241254308520 DIIS 7 -0.227196316138 -76.241253680970 DIIS 8 -0.227196492521 -76.241253857353 DIIS 9 -0.227196464445 -76.241253829277 DIIS 10 -0.227196441023 -76.241253805855 DIIS 11 -0.227196436264 -76.241253801096 DIIS 12 -0.227196435527 -76.241253800360 DIIS 13 -0.227196435403 -76.241253800235 DIIS 14 -0.227196435433 -76.241253800266 DIIS 15 -0.227196435439 -76.241253800272 DIIS 16 -0.227196435448 -76.241253800280 DIIS 17 -0.227196435450 -76.241253800282 DIIS 18 -0.227196435450 -76.241253800282 DIIS 19 -0.227196435450 -76.241253800282 DIIS ----------------------------------------------------------- A miracle has come to pass. The CC iterations have converged. @CHECKOUT-I, Total execution time : 0.1400 seconds. in runit xvcc 0 GETMEM: Allocated 24 MB of memory in. there are 1 more gradients @CHECKOUT-I, Total execution time : 0.0000 seconds. in runit xsymcor 0 JODA beginning optimization cycle # 3. 1 O 8 15.99491 2 H 1 1.00783 3 H 1 1.00783 Rotational constants (in cm-1): 9.4514796377 14.8271454275 26.0690430867 Rotational constants (in MHz): 283348.2709289755 444506.6995572659 781530.3599565323 @SYMMETRY-I, Point group has changed to C2v . There are 25 basis functions. in runit xjoda 0 One- and two-electron integrals over symmetry-adapted AOs are calculated. Spherical harmonics are used. Integrals less than 0.10E-13 are neglected. Basis function not normalized: Center (as ordered in MOL file): 1 Angular Momentum type : s Offset within angular momentum : 1 : 1.2653122098 Basis function not normalized: Center (as ordered in MOL file): 1 Angular Momentum type : p Offset within angular momentum : 1 : 1.4399227038 Basis function not normalized: Center (as ordered in MOL file): 2 Angular Momentum type : s Offset within angular momentum : 1 : 1.7013118403 Nuclear repulsion energy : 9.1542498100 a.u. required memory for a1 array 4002504 words required memory for a2 array 2008856 words GETMEM: Allocated 30 MB of memory in. @MOLECU-I, One electron integrals required 0.01000 seconds. @TWOEL-I, 3047 integrals of symmetry type I I I I @TWOEL-I, 5200 integrals of symmetry type I J I J @TWOEL-I, 3309 integrals of symmetry type I I J J @TWOEL-I, 1891 integrals of symmetry type I J K L @TWOEL-I, Total number of 2-e integrals 13447. @MOLECU-I, Two electron integrals required 0.07000 seconds. @CHECKOUT-I, Total execution time : 0.0900 seconds. in runit xvmol 0 GETMEM: Allocated 24 MB of memory in. @CHECKOUT-I, Total execution time : 0.0000 seconds. in runit xvmol2ja 0 There are 25 functions in the AO basis. There are 4 irreducible representations. Irrep # of functions 1 12 2 4 3 7 4 2 Parameters for SCF calculation: SCF reference function: RHF Maximum number of iterations: 150 Full symmetry point group: C2v Computational point group: C2v Initial density matrix: MOREAD SCF convergence tolerance: 10**(-12) DIIS convergence acceleration: ON Latest start for DIIS: 8 DIIS order: 6 Memory information: 73338 words required. Fock matrices are constructed from AO integral file. GETMEM: Allocated 0 MB of memory in. Initialization and symmetry analysis required 0.000 seconds. @INITGES-I, Occupancies from core Hamiltonian: Alpha population by irrep: 3 1 1 0 Beta population by irrep: 3 1 1 0 -------------------------------------------------------------------- Iteration Total Energy Largest Density Difference -------------------------------------------------------------------- processed 3047 ao basis integrals from 6 buffers. processed 3309 ao basis integrals from 6 buffers. processed 5200 ao basis integrals from 9 buffers. 0 9.1542498100 0.0000000000D+00 current occupation vector 3 1 1 0 3 1 1 0 processed 3047 ao basis integrals from 6 buffers. processed 3309 ao basis integrals from 6 buffers. processed 5200 ao basis integrals from 9 buffers. 1 -67.9418232555 0.2682745399D+01 largest error matrix element: -0.3960992274D+01 norm of error vector: 0.1041744073D+02 current occupation vector 3 1 1 0 3 1 1 0 processed 3047 ao basis integrals from 6 buffers. processed 3309 ao basis integrals from 6 buffers. processed 5200 ao basis integrals from 9 buffers. 2 -69.7208356595 0.5521183461D+01 largest error matrix element: 0.1522821080D+01 norm of error vector: 0.5262479860D+01 current occupation vector 3 0 2 0 3 0 2 0 processed 3047 ao basis integrals from 6 buffers. processed 3309 ao basis integrals from 6 buffers. processed 5200 ao basis integrals from 9 buffers. 3 -73.1573194139 0.5516433229D+01 largest error matrix element: -0.1420378645D+01 norm of error vector: 0.5241680531D+01 current occupation vector 3 1 1 0 3 1 1 0 processed 3047 ao basis integrals from 6 buffers. processed 3309 ao basis integrals from 6 buffers. processed 5200 ao basis integrals from 9 buffers. 4 -73.3645494164 0.3012948860D+01 largest error matrix element: 0.1133859631D+01 norm of error vector: 0.3963061295D+01 current occupation vector 4 0 1 0 4 0 1 0 processed 3047 ao basis integrals from 6 buffers. processed 3309 ao basis integrals from 6 buffers. processed 5200 ao basis integrals from 9 buffers. 5 -74.6274902990 0.2900087709D+01 largest error matrix element: -0.1148439472D+01 norm of error vector: 0.3905430820D+01 current occupation vector 3 1 1 0 3 1 1 0 processed 3047 ao basis integrals from 6 buffers. processed 3309 ao basis integrals from 6 buffers. processed 5200 ao basis integrals from 9 buffers. 6 -75.4849474250 0.1093212747D+01 largest error matrix element: 0.7894898735D+00 norm of error vector: 0.2412547982D+01 current occupation vector 3 1 1 0 3 1 1 0 processed 3047 ao basis integrals from 6 buffers. processed 3309 ao basis integrals from 6 buffers. processed 5200 ao basis integrals from 9 buffers. 7 -75.8251810526 0.5972848099D+00 largest error matrix element: 0.4625252261D+00 norm of error vector: 0.1548099261D+01 current occupation vector 3 1 1 0 3 1 1 0 processed 3047 ao basis integrals from 6 buffers. processed 3309 ao basis integrals from 6 buffers. processed 5200 ao basis integrals from 9 buffers. 8 -75.9481398319 0.3787633842D+00 largest error matrix element: 0.2898946009D+00 norm of error vector: 0.8881497475D+00 current occupation vector 3 1 1 0 3 1 1 0 processed 3047 ao basis integrals from 6 buffers. processed 3309 ao basis integrals from 6 buffers. processed 5200 ao basis integrals from 9 buffers. 9 -76.0140367062 0.1390788096D+00 largest error matrix element: -0.2226267472D-02 norm of error vector: 0.6754070398D-02 current occupation vector 3 1 1 0 3 1 1 0 processed 3047 ao basis integrals from 6 buffers. processed 3309 ao basis integrals from 6 buffers. processed 5200 ao basis integrals from 9 buffers. 10 -76.0140472795 0.2203973505D-02 largest error matrix element: -0.1167927614D-02 norm of error vector: 0.2822009411D-02 current occupation vector 3 1 1 0 3 1 1 0 processed 3047 ao basis integrals from 6 buffers. processed 3309 ao basis integrals from 6 buffers. processed 5200 ao basis integrals from 9 buffers. 11 -76.0140486792 0.9169103315D-03 largest error matrix element: -0.1224041375D-03 norm of error vector: 0.3334627076D-03 current occupation vector 3 1 1 0 3 1 1 0 processed 3047 ao basis integrals from 6 buffers. processed 3309 ao basis integrals from 6 buffers. processed 5200 ao basis integrals from 9 buffers. 12 -76.0140487135 0.1477800927D-03 largest error matrix element: -0.1787062706D-04 norm of error vector: 0.4445775159D-04 current occupation vector 3 1 1 0 3 1 1 0 processed 3047 ao basis integrals from 6 buffers. processed 3309 ao basis integrals from 6 buffers. processed 5200 ao basis integrals from 9 buffers. 13 -76.0140487139 0.1766409080D-04 largest error matrix element: 0.2584526630D-05 norm of error vector: 0.6760956094D-05 current occupation vector 3 1 1 0 3 1 1 0 processed 3047 ao basis integrals from 6 buffers. processed 3309 ao basis integrals from 6 buffers. processed 5200 ao basis integrals from 9 buffers. 14 -76.0140487139 0.2816740763D-05 largest error matrix element: 0.4859959418D-06 norm of error vector: 0.1188033572D-05 current occupation vector 3 1 1 0 3 1 1 0 processed 3047 ao basis integrals from 6 buffers. processed 3309 ao basis integrals from 6 buffers. processed 5200 ao basis integrals from 9 buffers. 15 -76.0140487139 0.5023981209D-06 largest error matrix element: -0.1037115386D-06 norm of error vector: 0.3194208503D-06 current occupation vector 3 1 1 0 3 1 1 0 processed 3047 ao basis integrals from 6 buffers. processed 3309 ao basis integrals from 6 buffers. processed 5200 ao basis integrals from 9 buffers. 16 -76.0140487139 0.1048201276D-06 largest error matrix element: 0.1843953424D-07 norm of error vector: 0.6277789264D-07 current occupation vector 3 1 1 0 3 1 1 0 processed 3047 ao basis integrals from 6 buffers. processed 3309 ao basis integrals from 6 buffers. processed 5200 ao basis integrals from 9 buffers. 17 -76.0140487139 0.3027667805D-07 largest error matrix element: -0.3297854558D-08 norm of error vector: 0.1103474696D-07 current occupation vector 3 1 1 0 3 1 1 0 processed 3047 ao basis integrals from 6 buffers. processed 3309 ao basis integrals from 6 buffers. processed 5200 ao basis integrals from 9 buffers. 18 -76.0140487139 0.3915543223D-08 largest error matrix element: 0.1710972904D-08 norm of error vector: 0.4858142292D-08 current occupation vector 3 1 1 0 3 1 1 0 processed 3047 ao basis integrals from 6 buffers. processed 3309 ao basis integrals from 6 buffers. processed 5200 ao basis integrals from 9 buffers. 19 -76.0140487139 0.1265345273D-08 largest error matrix element: -0.1763382414D-09 norm of error vector: 0.4650729988D-09 current occupation vector 3 1 1 0 3 1 1 0 processed 3047 ao basis integrals from 6 buffers. processed 3309 ao basis integrals from 6 buffers. processed 5200 ao basis integrals from 9 buffers. 20 -76.0140487139 0.1451369580D-09 largest error matrix element: -0.3250320792D-10 norm of error vector: 0.1108117746D-09 current occupation vector 3 1 1 0 3 1 1 0 processed 3047 ao basis integrals from 6 buffers. processed 3309 ao basis integrals from 6 buffers. processed 5200 ao basis integrals from 9 buffers. 21 -76.0140487139 0.3978845031D-10 largest error matrix element: 0.8849894745D-11 norm of error vector: 0.2178051202D-10 current occupation vector 3 1 1 0 3 1 1 0 processed 3047 ao basis integrals from 6 buffers. processed 3309 ao basis integrals from 6 buffers. processed 5200 ao basis integrals from 9 buffers. 22 -76.0140487139 0.9262035583D-11 largest error matrix element: 0.1747902213D-11 norm of error vector: 0.3492237132D-11 current occupation vector 3 1 1 0 3 1 1 0 processed 3047 ao basis integrals from 6 buffers. processed 3309 ao basis integrals from 6 buffers. processed 5200 ao basis integrals from 9 buffers. 23 -76.0140487139 0.1772915148D-11 largest error matrix element: 0.2260839291D-12 norm of error vector: 0.5695214082D-12 current occupation vector 3 1 1 0 3 1 1 0 SCF has converged. processed 3047 ao basis integrals from 6 buffers. processed 3309 ao basis integrals from 6 buffers. processed 5200 ao basis integrals from 9 buffers. E(SCF)= -76.0140487139 0.2535749388D-12 Eigenvector printing suppressed. @PUTMOS-I, Writing converged MOs to NEWMOS. @PUTMOS-I, Symmetry 1 Full 3 Partial 0 @PUTMOS-I, Symmetry 2 Full 1 Partial 0 @PUTMOS-I, Symmetry 3 Full 1 Partial 3 @PUTMOS-I, Symmetry 4 Full 0 Partial 2 @PUTMOS-I, NEWMOS already exists and will be deleted. @PRJDEN-I, Analyzing reference function density. Trace of projected alpha density matrix = 1.000000000 Alpha part of wavefunction is symmetric. ORBITAL EIGENVALUES (ALPHA) (1H = 27.2116089 eV) MO # E(hartree) E(eV) FULLSYM COMPSYM ---- -------------------- -------------------- ------- --------- 1 1 -20.5530203759 -559.2807519085 A1 A1 (1) 2 2 -1.3324069145 -36.2569358348 A1 A1 (1) 3 17 -0.6933199817 -18.8663521754 B2 B2 (3) 4 3 -0.5691431184 -15.4872999397 A1 A1 (1) 5 13 -0.4935658781 -13.4307216358 B1 B1 (2) +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ 6 4 0.1912683559 5.2047196943 A1 A1 (1) 7 18 0.2562422864 6.9727648777 B2 B2 (3) 8 19 0.7866275925 21.4054023877 B2 B2 (3) 9 5 0.8774489856 23.8767986132 A1 A1 (1) 10 6 1.1732310529 31.9255045452 A1 A1 (1) 11 14 1.2026306365 32.7255145168 B1 B1 (2) 12 20 1.2715139060 34.5999391037 B2 B2 (3) 13 7 1.5513294995 42.2141715950 A1 A1 (1) 14 24 1.6046191917 43.6642698564 A2 A2 (4) 15 15 1.7993506710 48.9632267091 B1 B1 (2) 16 8 2.0331859193 55.3262600304 A1 A1 (1) 17 21 2.0691201787 56.3040890426 B2 B2 (3) 18 22 2.5509436876 69.4152819188 B2 B2 (3) 19 9 2.6111010359 71.0522601518 A1 A1 (1) 20 16 3.3375355174 90.8197111449 B1 B1 (2) 21 25 3.3776673434 91.9117626985 A2 A2 (4) 22 10 3.5753748644 97.2917024346 A1 A1 (1) 23 11 3.9404344851 107.2255620526 A1 A1 (1) 24 23 4.2423914617 115.4422971988 B2 B2 (3) 25 12 26.0916879278 709.9968070869 A1 A1 (1) VSCF finished. @CHECKOUT-I, Total execution time : 0.0400 seconds. in runit xvscf 0 GETMEM: Allocated 24 MB of memory in. Full RHF integral transformation Transformation of IIII integrals : 1 pass through the AO integral file was required. 3047 AO integrals were read. 3548 MO integrals were written to HF2. Transformation of IIJJ integrals : 1 pass through the AO integral file was required. 3309 AO integrals were read. 3592 MO integrals were written to HF2. Transformation of IJIJ integrals : 1 pass through the AO integral file was required. 5200 AO integrals were read. 5593 MO integrals were written to HF2. Transformation of IJKL integrals : 1 pass through the AO integral file was required. 1891 AO integrals were read. 2016 MO integrals were written to HF2. Summary of active molecular orbitals: ------------------------------------------------------------------------ Index Eigenvalue Symmetry Index Eigenvalue Symmetry ------------------------------------------------------------------------ 1 -20.5530204 1 14 26.0916879 1 2 -1.3324069 1 15 1.2026306 2 3 -0.5691431 1 16 1.7993507 2 4 -0.4935659 2 17 3.3375355 2 5 -0.6933200 3 18 0.2562423 3 6 0.1912684 1 19 0.7866276 3 7 0.8774490 1 20 1.2715139 3 8 1.1732311 1 21 2.0691202 3 9 1.5513295 1 22 2.5509437 3 10 2.0331859 1 23 4.2423915 3 11 2.6111010 1 24 1.6046192 4 12 3.5753749 1 25 3.3776673 4 13 3.9404345 1 ------------------------------------------------------------------------ @CHECKOUT-I, Total execution time : 0.0200 seconds. in runit xvtran 0 GETMEM: Allocated 24 MB of memory in. Processing integrals for CCSD calculation. @GMOIAA-I, Processing MO integrals for spin case AA. @GMOIAA-I, Generation of integral list completed. TYPE NUMBER ---- -------- PPPP 6126 PPPH 5760 PPHH 1431 PHPH 933 PHHH 450 HHHH 49 TOTAL 14749 compressed abcd list will be used compressed abcd list will be used @FORMT2-I, Second-order MBPT correlation energies: ---------------------------------------------- E(SCF) = -76.014048713931 a.u. E2(AA) = -0.026022057408 a.u. E2(AB) = -0.165352458387 a.u. E2(TOT) = -0.217396573202 a.u. Total MBPT(2) energy = -76.231445287133 a.u. ---------------------------------------------- Largest T2 amplitudes for spin case AB: _ _ _ _ _ _ i j a b i j a b i j a b ----------------------------------------------------------------------------- [ 4 4 15 15]-0.04707 [ 3 3 8 8]-0.03218 [ 5 5 19 19]-0.03024 [ 4 3 15 8]-0.02922 [ 3 4 8 15]-0.02922 [ 5 5 18 18]-0.02709 [ 5 4 20 15]-0.02384 [ 4 5 15 20]-0.02384 [ 5 4 18 15]-0.02317 [ 4 5 15 18]-0.02317 [ 5 5 7 7]-0.02307 [ 5 5 20 20]-0.02214 [ 3 3 19 19]-0.02200 [ 5 3 18 8]-0.01872 [ 3 5 8 18]-0.01872 ----------------------------------------------------------------------------- Norm of T2AB vector ( 2762 symmetry allowed elements): 0.1941899466. ----------------------------------------------------------------------------- @CHECKOUT-I, Total execution time : 0.0100 seconds. in runit xintprc 0 GETMEM: Allocated 24 MB of memory in. CCSD energy will be calculated. Correlation energies computed from initial T amplitudes: Initial T amplitudes: Largest T2 amplitudes for spin case AB: _ _ _ _ _ _ i j a b i j a b i j a b ----------------------------------------------------------------------------- [ 4 4 15 15]-0.04707 [ 3 3 8 8]-0.03218 [ 5 5 19 19]-0.03024 [ 4 3 15 8]-0.02922 [ 3 4 8 15]-0.02922 [ 5 5 18 18]-0.02709 [ 5 4 20 15]-0.02384 [ 4 5 15 20]-0.02384 [ 5 4 18 15]-0.02317 [ 4 5 15 18]-0.02317 [ 5 5 7 7]-0.02307 [ 5 5 20 20]-0.02214 [ 3 3 19 19]-0.02200 [ 5 3 18 8]-0.01872 [ 3 5 8 18]-0.01872 ----------------------------------------------------------------------------- Norm of T2AB vector ( 2762 symmetry allowed elements): 0.1941899466. ----------------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0260221 a.u. The AB contribution to the correlation energy is: -0.1653525 a.u. The total correlation energy is -0.217396573202 a.u. W(mnij) AB contribution = 0.0285608748 a.u. W(abef) AB contribution = 0.0311428429 a.u. W(mbej) AB contribution = -0.0753280857 a.u. After 1 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0003461147 0.0058617366 5 22 T2 AA 0.0000207803 0.0034360470 5 4 18 15 T2 AB 0.0000084588-0.0036852588 5 5 19 19 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0239267 a.u. The AB contribution to the correlation energy is: -0.1748200 a.u. The total correlation energy is -0.222673401593 a.u. Convergence information after 1 iterations: Largest element of residual vector : 0.58617366E-02. Largest element of DIIS residual : 0.58617366E-02. W(mnij) AB contribution = 0.0325613032 a.u. W(abef) AB contribution = 0.0355562955 a.u. W(mbej) AB contribution = -0.0909795266 a.u. After 2 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000661408-0.0008752869 2 6 T2 AA 0.0000034487 0.0005353665 4 3 15 8 T2 AB 0.0000033176-0.0018421639 5 5 18 18 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0235404 a.u. The AB contribution to the correlation energy is: -0.1789311 a.u. The total correlation energy is -0.226011775804 a.u. Convergence information after 2 iterations: Largest element of residual vector : -0.18421639E-02. Largest element of DIIS residual : -0.21801207E-02. W(mnij) AB contribution = 0.0352743221 a.u. W(abef) AB contribution = 0.0384050637 a.u. W(mbej) AB contribution = -0.1000413598 a.u. After 3 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000328365 0.0008175726 3 6 T2 AA 0.0000015850 0.0002808158 5 4 18 15 T2 AB 0.0000007560-0.0003598140 5 5 19 18 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0232718 a.u. The AB contribution to the correlation energy is: -0.1803648 a.u. The total correlation energy is -0.226908280153 a.u. Convergence information after 3 iterations: Largest element of residual vector : 0.81757260E-03. Largest element of DIIS residual : 0.70262104E-03. W(mnij) AB contribution = 0.0358450853 a.u. W(abef) AB contribution = 0.0389972908 a.u. W(mbej) AB contribution = -0.1021581114 a.u. After 4 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000061520 0.0001604823 3 6 T2 AA 0.0000002371-0.0000359618 5 3 18 7 T2 AB 0.0000001795-0.0001323834 5 5 18 18 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0231936 a.u. The AB contribution to the correlation energy is: -0.1807981 a.u. The total correlation energy is -0.227185243380 a.u. Convergence information after 4 iterations: Largest element of residual vector : 0.16048232E-03. Largest element of DIIS residual : 0.92645348E-04. W(mnij) AB contribution = 0.0359145816 a.u. W(abef) AB contribution = 0.0390639845 a.u. W(mbej) AB contribution = -0.1023943005 a.u. After 5 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000033367 0.0001139635 3 6 T2 AA 0.0000000509-0.0000104584 5 3 18 7 T2 AB 0.0000000373 0.0000225711 5 5 6 6 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0231798 a.u. The AB contribution to the correlation energy is: -0.1808424 a.u. The total correlation energy is -0.227202092624 a.u. Convergence information after 5 iterations: Largest element of residual vector : 0.11396352E-03. Largest element of DIIS residual : 0.76731066E-04. Largest T1 amplitudes for spin case AA: i a i a i a ----------------------------------------------------------------------------- [ 5 22 ] 0.00711 [ 3 6 ] 0.00693 [ 5 18 ]-0.00584 [ 5 20 ] 0.00523 [ 3 11 ]-0.00478 [ 2 8 ]-0.00424 [ 2 6 ]-0.00373 [ 3 7 ] 0.00304 [ 4 16 ]-0.00297 [ 3 9 ] 0.00289 [ 2 11 ] 0.00283 [ 4 15 ]-0.00281 [ 2 10 ] 0.00235 [ 5 19 ]-0.00199 [ 2 13 ] 0.00087 ----------------------------------------------------------------------------- Norm of T1AA vector ( 36 symmetry allowed elements): 0.0164137947. ----------------------------------------------------------------------------- Largest T2 amplitudes for spin case AB: _ _ _ _ _ _ i j a b i j a b i j a b ----------------------------------------------------------------------------- [ 4 4 15 15]-0.05124 [ 5 5 19 19]-0.03624 [ 3 3 8 8]-0.03474 [ 5 5 18 18]-0.03039 [ 4 3 15 8]-0.02854 [ 3 4 8 15]-0.02854 [ 5 5 7 7]-0.02785 [ 3 3 19 19]-0.02598 [ 5 4 20 15]-0.02331 [ 4 5 15 20]-0.02331 [ 5 5 20 20]-0.02275 [ 5 4 18 15]-0.02179 [ 4 5 15 18]-0.02179 [ 5 3 7 19] 0.02156 [ 3 5 19 7] 0.02156 ----------------------------------------------------------------------------- Norm of T2AB vector ( 2762 symmetry allowed elements): 0.2163911470. ----------------------------------------------------------------------------- W(mnij) AB contribution = 0.0359245187 a.u. W(abef) AB contribution = 0.0390748753 a.u. W(mbej) AB contribution = -0.1024304434 a.u. After 6 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000011790 0.0000394980 3 6 T2 AA 0.0000000132-0.0000026520 5 3 18 7 T2 AB 0.0000000116 0.0000087694 5 5 6 6 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0231775 a.u. The AB contribution to the correlation energy is: -0.1808496 a.u. The total correlation energy is -0.227204508749 a.u. Convergence information after 6 iterations: Largest element of residual vector : 0.39497989E-04. Largest element of DIIS residual : 0.16819824E-04. W(mnij) AB contribution = 0.0359212571 a.u. W(abef) AB contribution = 0.0390717171 a.u. W(mbej) AB contribution = -0.1024194096 a.u. After 7 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000004338 0.0000149205 3 6 T2 AA 0.0000000049 0.0000010191 4 3 15 6 T2 AB 0.0000000026-0.0000016828 3 3 6 6 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0231779 a.u. The AB contribution to the correlation energy is: -0.1808481 a.u. The total correlation energy is -0.227203883840 a.u. Convergence information after 7 iterations: Largest element of residual vector : 0.14920501E-04. Largest element of DIIS residual : 0.39635305E-05. W(mnij) AB contribution = 0.0359220358 a.u. W(abef) AB contribution = 0.0390726236 a.u. W(mbej) AB contribution = -0.1024217583 a.u. After 8 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000631 0.0000021265 3 6 T2 AA 0.0000000019 0.0000004830 5 3 18 6 T2 AB 0.0000000011 0.0000010612 5 5 18 18 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0231779 a.u. The AB contribution to the correlation energy is: -0.1808482 a.u. The total correlation energy is -0.227204059991 a.u. Convergence information after 8 iterations: Largest element of residual vector : 0.21264937E-05. Largest element of DIIS residual : 0.72283114E-06. W(mnij) AB contribution = 0.0359217298 a.u. W(abef) AB contribution = 0.0390723029 a.u. W(mbej) AB contribution = -0.1024207056 a.u. After 9 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000115 0.0000003751 3 6 T2 AA 0.0000000005 0.0000001134 5 3 18 6 T2 AB 0.0000000003-0.0000002473 5 5 6 6 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0231780 a.u. The AB contribution to the correlation energy is: -0.1808480 a.u. The total correlation energy is -0.227204032126 a.u. Convergence information after 9 iterations: Largest element of residual vector : 0.37506908E-06. Largest element of DIIS residual : -0.15646390E-06. W(mnij) AB contribution = 0.0359217103 a.u. W(abef) AB contribution = 0.0390722814 a.u. W(mbej) AB contribution = -0.1024206029 a.u. After 10 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000023 0.0000000686 3 6 T2 AA 0.0000000001 0.0000000248 5 3 19 6 T2 AB 0.0000000001 0.0000000516 5 5 18 18 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0231780 a.u. The AB contribution to the correlation energy is: -0.1808480 a.u. The total correlation energy is -0.227204008781 a.u. Convergence information after 10 iterations: Largest element of residual vector : 0.68553098E-07. Largest element of DIIS residual : -0.49556412E-07. Largest T1 amplitudes for spin case AA: i a i a i a ----------------------------------------------------------------------------- [ 5 22 ] 0.00711 [ 3 6 ] 0.00703 [ 5 18 ]-0.00583 [ 5 20 ] 0.00523 [ 3 11 ]-0.00478 [ 2 8 ]-0.00424 [ 2 6 ]-0.00371 [ 3 7 ] 0.00306 [ 4 16 ]-0.00297 [ 3 9 ] 0.00290 [ 2 11 ] 0.00283 [ 4 15 ]-0.00280 [ 2 10 ] 0.00235 [ 5 19 ]-0.00198 [ 2 13 ] 0.00087 ----------------------------------------------------------------------------- Norm of T1AA vector ( 36 symmetry allowed elements): 0.0164476740. ----------------------------------------------------------------------------- Largest T2 amplitudes for spin case AB: _ _ _ _ _ _ i j a b i j a b i j a b ----------------------------------------------------------------------------- [ 4 4 15 15]-0.05124 [ 5 5 19 19]-0.03624 [ 3 3 8 8]-0.03474 [ 5 5 18 18]-0.03039 [ 4 3 15 8]-0.02853 [ 3 4 8 15]-0.02853 [ 5 5 7 7]-0.02785 [ 3 3 19 19]-0.02598 [ 5 4 20 15]-0.02331 [ 4 5 15 20]-0.02331 [ 5 5 20 20]-0.02276 [ 5 4 18 15]-0.02179 [ 4 5 15 18]-0.02179 [ 5 3 7 19] 0.02156 [ 3 5 19 7] 0.02156 ----------------------------------------------------------------------------- Norm of T2AB vector ( 2762 symmetry allowed elements): 0.2163839604. ----------------------------------------------------------------------------- W(mnij) AB contribution = 0.0359216866 a.u. W(abef) AB contribution = 0.0390722579 a.u. W(mbej) AB contribution = -0.1024205261 a.u. After 11 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000005-0.0000000112 3 6 T2 AA 0.0000000000 0.0000000033 5 3 18 6 T2 AB 0.0000000000-0.0000000103 3 3 18 18 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0231780 a.u. The AB contribution to the correlation energy is: -0.1808480 a.u. The total correlation energy is -0.227204004036 a.u. Convergence information after 11 iterations: Largest element of residual vector : -0.11205726E-07. Largest element of DIIS residual : -0.91733859E-08. W(mnij) AB contribution = 0.0359216871 a.u. W(abef) AB contribution = 0.0390722583 a.u. W(mbej) AB contribution = -0.1024205262 a.u. After 12 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000002 0.0000000037 3 6 T2 AA 0.0000000000 0.0000000007 5 3 18 6 T2 AB 0.0000000000 0.0000000030 3 3 6 6 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0231780 a.u. The AB contribution to the correlation energy is: -0.1808480 a.u. The total correlation energy is -0.227204003302 a.u. Convergence information after 12 iterations: Largest element of residual vector : 0.36526454E-08. Largest element of DIIS residual : 0.24211066E-08. W(mnij) AB contribution = 0.0359216866 a.u. W(abef) AB contribution = 0.0390722579 a.u. W(mbej) AB contribution = -0.1024205244 a.u. After 13 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000000 0.0000000007 3 6 T2 AA 0.0000000000 0.0000000001 3 2 8 6 T2 AB 0.0000000000-0.0000000006 3 3 18 18 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0231780 a.u. The AB contribution to the correlation energy is: -0.1808480 a.u. The total correlation energy is -0.227204003177 a.u. Convergence information after 13 iterations: Largest element of residual vector : 0.67583106E-09. Largest element of DIIS residual : -0.40171790E-09. W(mnij) AB contribution = 0.0359216866 a.u. W(abef) AB contribution = 0.0390722579 a.u. W(mbej) AB contribution = -0.1024205244 a.u. After 14 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000000 0.0000000006 3 6 T2 AA 0.0000000000 0.0000000000 5 2 19 6 T2 AB 0.0000000000 0.0000000001 5 5 6 6 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0231780 a.u. The AB contribution to the correlation energy is: -0.1808480 a.u. The total correlation energy is -0.227204003207 a.u. Convergence information after 14 iterations: Largest element of residual vector : 0.56166872E-09. Largest element of DIIS residual : 0.35206028E-09. W(mnij) AB contribution = 0.0359216866 a.u. W(abef) AB contribution = 0.0390722579 a.u. W(mbej) AB contribution = -0.1024205245 a.u. After 15 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000000 0.0000000002 3 6 T2 AA 0.0000000000 0.0000000000 5 3 18 7 T2 AB 0.0000000000 0.0000000000 5 3 6 18 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0231780 a.u. The AB contribution to the correlation energy is: -0.1808480 a.u. The total correlation energy is -0.227204003213 a.u. Convergence information after 15 iterations: Largest element of residual vector : 0.15978618E-09. Largest element of DIIS residual : 0.49833756E-10. Largest T1 amplitudes for spin case AA: i a i a i a ----------------------------------------------------------------------------- [ 5 22 ] 0.00711 [ 3 6 ] 0.00703 [ 5 18 ]-0.00583 [ 5 20 ] 0.00523 [ 3 11 ]-0.00478 [ 2 8 ]-0.00424 [ 2 6 ]-0.00371 [ 3 7 ] 0.00306 [ 4 16 ]-0.00297 [ 3 9 ] 0.00290 [ 2 11 ] 0.00283 [ 4 15 ]-0.00280 [ 2 10 ] 0.00235 [ 5 19 ]-0.00198 [ 2 13 ] 0.00087 ----------------------------------------------------------------------------- Norm of T1AA vector ( 36 symmetry allowed elements): 0.0164476638. ----------------------------------------------------------------------------- Largest T2 amplitudes for spin case AB: _ _ _ _ _ _ i j a b i j a b i j a b ----------------------------------------------------------------------------- [ 4 4 15 15]-0.05124 [ 5 5 19 19]-0.03624 [ 3 3 8 8]-0.03474 [ 5 5 18 18]-0.03039 [ 4 3 15 8]-0.02853 [ 3 4 8 15]-0.02853 [ 5 5 7 7]-0.02785 [ 3 3 19 19]-0.02598 [ 5 4 20 15]-0.02331 [ 4 5 15 20]-0.02331 [ 5 5 20 20]-0.02276 [ 5 4 18 15]-0.02179 [ 4 5 15 18]-0.02179 [ 5 3 7 19] 0.02156 [ 3 5 19 7] 0.02156 ----------------------------------------------------------------------------- Norm of T2AB vector ( 2762 symmetry allowed elements): 0.2163839601. ----------------------------------------------------------------------------- W(mnij) AB contribution = 0.0359216866 a.u. W(abef) AB contribution = 0.0390722580 a.u. W(mbej) AB contribution = -0.1024205246 a.u. After 16 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000000 0.0000000000 3 6 T2 AA 0.0000000000 0.0000000000 5 4 18 15 T2 AB 0.0000000000 0.0000000000 5 3 6 18 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0231780 a.u. The AB contribution to the correlation energy is: -0.1808480 a.u. The total correlation energy is -0.227204003222 a.u. Convergence information after 16 iterations: Largest element of residual vector : 0.43426029E-10. Largest element of DIIS residual : 0.15254639E-10. W(mnij) AB contribution = 0.0359216866 a.u. W(abef) AB contribution = 0.0390722580 a.u. W(mbej) AB contribution = -0.1024205246 a.u. After 17 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000000 0.0000000000 3 6 T2 AA 0.0000000000 0.0000000000 5 4 18 15 T2 AB 0.0000000000 0.0000000000 5 5 6 6 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0231780 a.u. The AB contribution to the correlation energy is: -0.1808480 a.u. The total correlation energy is -0.227204003223 a.u. Convergence information after 17 iterations: Largest element of residual vector : 0.63613750E-11. Largest element of DIIS residual : 0.26775070E-11. W(mnij) AB contribution = 0.0359216866 a.u. W(abef) AB contribution = 0.0390722580 a.u. W(mbej) AB contribution = -0.1024205246 a.u. After 18 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000000 0.0000000000 5 18 T2 AA 0.0000000000 0.0000000000 5 3 19 6 T2 AB 0.0000000000 0.0000000000 5 5 6 6 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0231780 a.u. The AB contribution to the correlation energy is: -0.1808480 a.u. The total correlation energy is -0.227204003224 a.u. Convergence information after 18 iterations: Largest element of residual vector : 0.13586745E-11. Largest element of DIIS residual : -0.83852755E-12. W(mnij) AB contribution = 0.0359216866 a.u. W(abef) AB contribution = 0.0390722580 a.u. W(mbej) AB contribution = -0.1024205246 a.u. After 19 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000000 0.0000000000 3 6 T2 AA 0.0000000000 0.0000000000 5 3 18 6 T2 AB 0.0000000000 0.0000000000 3 3 6 6 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0231780 a.u. The AB contribution to the correlation energy is: -0.1808480 a.u. The total correlation energy is -0.227204003224 a.u. Convergence information after 19 iterations: Largest element of residual vector : 0.57315784E-12. Largest element of DIIS residual : 0.36597922E-12. Amplitude equations converged in 19iterations. The AA contribution to the correlation energy is: -0.0231780 a.u. The AB contribution to the correlation energy is: -0.1808480 a.u. The total correlation energy is -0.227204003224 a.u. The CC iterations have converged. Summary of iterative solution of CC equations ----------------------------------------------------------- Correlation Total Iteration Energy Energy ----------------------------------------------------------- 0 -0.217396573202 -76.231445287133 DIIS 1 -0.222673401593 -76.236722115524 DIIS 2 -0.226011775804 -76.240060489735 DIIS 3 -0.226908280153 -76.240956994084 DIIS 4 -0.227185243380 -76.241233957311 DIIS 5 -0.227202092624 -76.241250806555 DIIS 6 -0.227204508749 -76.241253222680 DIIS 7 -0.227203883840 -76.241252597770 DIIS 8 -0.227204059991 -76.241252773922 DIIS 9 -0.227204032126 -76.241252746056 DIIS 10 -0.227204008781 -76.241252722712 DIIS 11 -0.227204004036 -76.241252717967 DIIS 12 -0.227204003302 -76.241252717232 DIIS 13 -0.227204003177 -76.241252717108 DIIS 14 -0.227204003207 -76.241252717138 DIIS 15 -0.227204003213 -76.241252717144 DIIS 16 -0.227204003222 -76.241252717152 DIIS 17 -0.227204003223 -76.241252717154 DIIS 18 -0.227204003224 -76.241252717155 DIIS 19 -0.227204003224 -76.241252717155 DIIS ----------------------------------------------------------- A miracle has come to pass. The CC iterations have converged. @CHECKOUT-I, Total execution time : 0.1400 seconds. in runit xvcc 0 GETMEM: Allocated 24 MB of memory in. there are 1 more gradients @CHECKOUT-I, Total execution time : 0.0000 seconds. in runit xsymcor 0 JODA beginning optimization cycle # 3. 1 O 8 15.99491 2 H 1 1.00783 3 H 1 1.00783 Rotational constants (in cm-1): 9.4216369003 14.7538334531 26.0690430867 Rotational constants (in MHz): 282453.6080428258 442308.8615494142 781530.3599565323 @SYMMETRY-I, Point group has changed to C2v . There are 25 basis functions. in runit xjoda 0 One- and two-electron integrals over symmetry-adapted AOs are calculated. Spherical harmonics are used. Integrals less than 0.10E-13 are neglected. Basis function not normalized: Center (as ordered in MOL file): 1 Angular Momentum type : s Offset within angular momentum : 1 : 1.2653122098 Basis function not normalized: Center (as ordered in MOL file): 1 Angular Momentum type : p Offset within angular momentum : 1 : 1.4399227038 Basis function not normalized: Center (as ordered in MOL file): 2 Angular Momentum type : s Offset within angular momentum : 1 : 1.7013118403 Nuclear repulsion energy : 9.1400770991 a.u. required memory for a1 array 4002504 words required memory for a2 array 2008856 words GETMEM: Allocated 30 MB of memory in. @MOLECU-I, One electron integrals required 0.01000 seconds. @TWOEL-I, 3047 integrals of symmetry type I I I I @TWOEL-I, 5200 integrals of symmetry type I J I J @TWOEL-I, 3309 integrals of symmetry type I I J J @TWOEL-I, 1891 integrals of symmetry type I J K L @TWOEL-I, Total number of 2-e integrals 13447. @MOLECU-I, Two electron integrals required 0.07000 seconds. @CHECKOUT-I, Total execution time : 0.0900 seconds. in runit xvmol 0 GETMEM: Allocated 24 MB of memory in. @CHECKOUT-I, Total execution time : 0.0000 seconds. in runit xvmol2ja 0 There are 25 functions in the AO basis. There are 4 irreducible representations. Irrep # of functions 1 12 2 4 3 7 4 2 Parameters for SCF calculation: SCF reference function: RHF Maximum number of iterations: 150 Full symmetry point group: C2v Computational point group: C2v Initial density matrix: MOREAD SCF convergence tolerance: 10**(-12) DIIS convergence acceleration: ON Latest start for DIIS: 8 DIIS order: 6 Memory information: 73338 words required. Fock matrices are constructed from AO integral file. GETMEM: Allocated 0 MB of memory in. Initialization and symmetry analysis required 0.000 seconds. @INITGES-I, Occupancies from core Hamiltonian: Alpha population by irrep: 3 1 1 0 Beta population by irrep: 3 1 1 0 -------------------------------------------------------------------- Iteration Total Energy Largest Density Difference -------------------------------------------------------------------- processed 3047 ao basis integrals from 6 buffers. processed 3309 ao basis integrals from 6 buffers. processed 5200 ao basis integrals from 9 buffers. 0 9.1400770991 0.0000000000D+00 current occupation vector 3 1 1 0 3 1 1 0 processed 3047 ao basis integrals from 6 buffers. processed 3309 ao basis integrals from 6 buffers. processed 5200 ao basis integrals from 9 buffers. 1 -67.9444831227 0.2682570757D+01 largest error matrix element: -0.3960411675D+01 norm of error vector: 0.1041163005D+02 current occupation vector 3 1 1 0 3 1 1 0 processed 3047 ao basis integrals from 6 buffers. processed 3309 ao basis integrals from 6 buffers. processed 5200 ao basis integrals from 9 buffers. 2 -69.7208654038 0.5501274418D+01 largest error matrix element: 0.1523078940D+01 norm of error vector: 0.5262444207D+01 current occupation vector 3 0 2 0 3 0 2 0 processed 3047 ao basis integrals from 6 buffers. processed 3309 ao basis integrals from 6 buffers. processed 5200 ao basis integrals from 9 buffers. 3 -73.1537920302 0.5496545376D+01 largest error matrix element: -0.1421627588D+01 norm of error vector: 0.5241955419D+01 current occupation vector 3 1 1 0 3 1 1 0 processed 3047 ao basis integrals from 6 buffers. processed 3309 ao basis integrals from 6 buffers. processed 5200 ao basis integrals from 9 buffers. 4 -73.3613956353 0.3012497814D+01 largest error matrix element: 0.1135115055D+01 norm of error vector: 0.3965222276D+01 current occupation vector 4 0 1 0 4 0 1 0 processed 3047 ao basis integrals from 6 buffers. processed 3309 ao basis integrals from 6 buffers. processed 5200 ao basis integrals from 9 buffers. 5 -74.6234182546 0.2899719266D+01 largest error matrix element: -0.1150148954D+01 norm of error vector: 0.3909175539D+01 current occupation vector 3 1 1 0 3 1 1 0 processed 3047 ao basis integrals from 6 buffers. processed 3309 ao basis integrals from 6 buffers. processed 5200 ao basis integrals from 9 buffers. 6 -75.4815744692 0.1094575802D+01 largest error matrix element: 0.7919953900D+00 norm of error vector: 0.2418465673D+01 current occupation vector 3 1 1 0 3 1 1 0 processed 3047 ao basis integrals from 6 buffers. processed 3309 ao basis integrals from 6 buffers. processed 5200 ao basis integrals from 9 buffers. 7 -75.8233438376 0.5990267111D+00 largest error matrix element: -0.4646775381D+00 norm of error vector: 0.1554715983D+01 current occupation vector 3 1 1 0 3 1 1 0 processed 3047 ao basis integrals from 6 buffers. processed 3309 ao basis integrals from 6 buffers. processed 5200 ao basis integrals from 9 buffers. 8 -75.9472614993 0.3804639785D+00 largest error matrix element: 0.2917595623D+00 norm of error vector: 0.8931109083D+00 current occupation vector 3 1 1 0 3 1 1 0 processed 3047 ao basis integrals from 6 buffers. processed 3309 ao basis integrals from 6 buffers. processed 5200 ao basis integrals from 9 buffers. 9 -76.0139555967 0.1398478904D+00 largest error matrix element: 0.2263526275D-02 norm of error vector: 0.6860617352D-02 current occupation vector 3 1 1 0 3 1 1 0 processed 3047 ao basis integrals from 6 buffers. processed 3309 ao basis integrals from 6 buffers. processed 5200 ao basis integrals from 9 buffers. 10 -76.0139665425 0.2237059389D-02 largest error matrix element: -0.1185275097D-02 norm of error vector: 0.2858311376D-02 current occupation vector 3 1 1 0 3 1 1 0 processed 3047 ao basis integrals from 6 buffers. processed 3309 ao basis integrals from 6 buffers. processed 5200 ao basis integrals from 9 buffers. 11 -76.0139679853 0.9320882640D-03 largest error matrix element: 0.1251773231D-03 norm of error vector: 0.3399007829D-03 current occupation vector 3 1 1 0 3 1 1 0 processed 3047 ao basis integrals from 6 buffers. processed 3309 ao basis integrals from 6 buffers. processed 5200 ao basis integrals from 9 buffers. 12 -76.0139680211 0.1510671479D-03 largest error matrix element: -0.1830910806D-04 norm of error vector: 0.4534945194D-04 current occupation vector 3 1 1 0 3 1 1 0 processed 3047 ao basis integrals from 6 buffers. processed 3309 ao basis integrals from 6 buffers. processed 5200 ao basis integrals from 9 buffers. 13 -76.0139680215 0.1810688146D-04 largest error matrix element: 0.2634253740D-05 norm of error vector: 0.6922591033D-05 current occupation vector 3 1 1 0 3 1 1 0 processed 3047 ao basis integrals from 6 buffers. processed 3309 ao basis integrals from 6 buffers. processed 5200 ao basis integrals from 9 buffers. 14 -76.0139680215 0.2895494316D-05 largest error matrix element: -0.5126178014D-06 norm of error vector: 0.1246964465D-05 current occupation vector 3 1 1 0 3 1 1 0 processed 3047 ao basis integrals from 6 buffers. processed 3309 ao basis integrals from 6 buffers. processed 5200 ao basis integrals from 9 buffers. 15 -76.0139680215 0.5321582381D-06 largest error matrix element: -0.1080572790D-06 norm of error vector: 0.3345290277D-06 current occupation vector 3 1 1 0 3 1 1 0 processed 3047 ao basis integrals from 6 buffers. processed 3309 ao basis integrals from 6 buffers. processed 5200 ao basis integrals from 9 buffers. 16 -76.0139680215 0.1096378657D-06 largest error matrix element: 0.1889001690D-07 norm of error vector: 0.6521170968D-07 current occupation vector 3 1 1 0 3 1 1 0 processed 3047 ao basis integrals from 6 buffers. processed 3309 ao basis integrals from 6 buffers. processed 5200 ao basis integrals from 9 buffers. 17 -76.0139680215 0.3117178893D-07 largest error matrix element: 0.3380055440D-08 norm of error vector: 0.1145117632D-07 current occupation vector 3 1 1 0 3 1 1 0 processed 3047 ao basis integrals from 6 buffers. processed 3309 ao basis integrals from 6 buffers. processed 5200 ao basis integrals from 9 buffers. 18 -76.0139680215 0.4226724415D-08 largest error matrix element: 0.1754611501D-08 norm of error vector: 0.5007413748D-08 current occupation vector 3 1 1 0 3 1 1 0 processed 3047 ao basis integrals from 6 buffers. processed 3309 ao basis integrals from 6 buffers. processed 5200 ao basis integrals from 9 buffers. 19 -76.0139680215 0.1296740937D-08 largest error matrix element: 0.1788296527D-09 norm of error vector: 0.4750261242D-09 current occupation vector 3 1 1 0 3 1 1 0 processed 3047 ao basis integrals from 6 buffers. processed 3309 ao basis integrals from 6 buffers. processed 5200 ao basis integrals from 9 buffers. 20 -76.0139680215 0.1493115631D-09 largest error matrix element: -0.3368156157D-10 norm of error vector: 0.1143771505D-09 current occupation vector 3 1 1 0 3 1 1 0 processed 3047 ao basis integrals from 6 buffers. processed 3309 ao basis integrals from 6 buffers. processed 5200 ao basis integrals from 9 buffers. 21 -76.0139680215 0.4105837892D-10 largest error matrix element: -0.8987566479D-11 norm of error vector: 0.2209618005D-10 current occupation vector 3 1 1 0 3 1 1 0 processed 3047 ao basis integrals from 6 buffers. processed 3309 ao basis integrals from 6 buffers. processed 5200 ao basis integrals from 9 buffers. 22 -76.0139680215 0.9481637697D-11 largest error matrix element: 0.1780684280D-11 norm of error vector: 0.3550595949D-11 current occupation vector 3 1 1 0 3 1 1 0 processed 3047 ao basis integrals from 6 buffers. processed 3309 ao basis integrals from 6 buffers. processed 5200 ao basis integrals from 9 buffers. 23 -76.0139680215 0.1774580483D-11 largest error matrix element: -0.2251015821D-12 norm of error vector: 0.6143865086D-12 current occupation vector 3 1 1 0 3 1 1 0 SCF has converged. processed 3047 ao basis integrals from 6 buffers. processed 3309 ao basis integrals from 6 buffers. processed 5200 ao basis integrals from 9 buffers. E(SCF)= -76.0139680215 0.2694511281D-12 Eigenvector printing suppressed. @PUTMOS-I, Writing converged MOs to NEWMOS. @PUTMOS-I, Symmetry 1 Full 3 Partial 0 @PUTMOS-I, Symmetry 2 Full 1 Partial 0 @PUTMOS-I, Symmetry 3 Full 1 Partial 3 @PUTMOS-I, Symmetry 4 Full 0 Partial 2 @PUTMOS-I, NEWMOS already exists and will be deleted. @PRJDEN-I, Analyzing reference function density. Trace of projected alpha density matrix = 1.000000000 Alpha part of wavefunction is symmetric. ORBITAL EIGENVALUES (ALPHA) (1H = 27.2116089 eV) MO # E(hartree) E(eV) FULLSYM COMPSYM ---- -------------------- -------------------- ------- --------- 1 1 -20.5531905464 -559.2853825232 A1 A1 (1) 2 2 -1.3315575086 -36.2338221348 A1 A1 (1) 3 17 -0.6928204604 -18.8527593964 B2 B2 (3) 4 3 -0.5685865655 -15.4721552386 A1 A1 (1) 5 13 -0.4934109552 -13.4265059340 B1 B1 (2) +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ 6 4 0.1910423916 5.1985708409 A1 A1 (1) 7 18 0.2560030987 6.9662561970 B2 B2 (3) 8 19 0.7860507152 21.3897046280 B2 B2 (3) 9 5 0.8753373166 23.8193367023 A1 A1 (1) 10 6 1.1733473168 31.9286682738 A1 A1 (1) 11 14 1.2026673574 32.7265137507 B1 B1 (2) 12 20 1.2714977387 34.5994991652 B2 B2 (3) 13 7 1.5530864405 42.2619807863 A1 A1 (1) 14 24 1.6037941159 43.6418182171 A2 A2 (4) 15 15 1.7998824936 48.9776984573 B1 B1 (2) 16 8 2.0338079112 55.3431854294 A1 A1 (1) 17 21 2.0664684331 56.2319307776 B2 B2 (3) 18 22 2.5476401988 69.3253886741 B2 B2 (3) 19 9 2.6072389459 70.9471664714 A1 A1 (1) 20 16 3.3353836970 90.7611566504 B1 B1 (2) 21 25 3.3767039789 91.8855479991 A2 A2 (4) 22 10 3.5728148829 97.2220412174 A1 A1 (1) 23 11 3.9396933971 107.2053958561 A1 A1 (1) 24 23 4.2399146079 115.3748980232 B2 B2 (3) 25 12 26.0900625919 709.9525790813 A1 A1 (1) VSCF finished. @CHECKOUT-I, Total execution time : 0.0300 seconds. in runit xvscf 0 GETMEM: Allocated 24 MB of memory in. Full RHF integral transformation Transformation of IIII integrals : 1 pass through the AO integral file was required. 3047 AO integrals were read. 3548 MO integrals were written to HF2. Transformation of IIJJ integrals : 1 pass through the AO integral file was required. 3309 AO integrals were read. 3592 MO integrals were written to HF2. Transformation of IJIJ integrals : 1 pass through the AO integral file was required. 5200 AO integrals were read. 5593 MO integrals were written to HF2. Transformation of IJKL integrals : 1 pass through the AO integral file was required. 1891 AO integrals were read. 2016 MO integrals were written to HF2. Summary of active molecular orbitals: ------------------------------------------------------------------------ Index Eigenvalue Symmetry Index Eigenvalue Symmetry ------------------------------------------------------------------------ 1 -20.5531905 1 14 26.0900626 1 2 -1.3315575 1 15 1.2026674 2 3 -0.5685866 1 16 1.7998825 2 4 -0.4934110 2 17 3.3353837 2 5 -0.6928205 3 18 0.2560031 3 6 0.1910424 1 19 0.7860507 3 7 0.8753373 1 20 1.2714977 3 8 1.1733473 1 21 2.0664684 3 9 1.5530864 1 22 2.5476402 3 10 2.0338079 1 23 4.2399146 3 11 2.6072389 1 24 1.6037941 4 12 3.5728149 1 25 3.3767040 4 13 3.9396934 1 ------------------------------------------------------------------------ @CHECKOUT-I, Total execution time : 0.0200 seconds. in runit xvtran 0 GETMEM: Allocated 24 MB of memory in. Processing integrals for CCSD calculation. @GMOIAA-I, Processing MO integrals for spin case AA. @GMOIAA-I, Generation of integral list completed. TYPE NUMBER ---- -------- PPPP 6126 PPPH 5760 PPHH 1431 PHPH 933 PHHH 450 HHHH 49 TOTAL 14749 compressed abcd list will be used compressed abcd list will be used @FORMT2-I, Second-order MBPT correlation energies: ---------------------------------------------- E(SCF) = -76.013968021484 a.u. E2(AA) = -0.026027116201 a.u. E2(AB) = -0.165423297101 a.u. E2(TOT) = -0.217477529504 a.u. Total MBPT(2) energy = -76.231445550987 a.u. ---------------------------------------------- Largest T2 amplitudes for spin case AB: _ _ _ _ _ _ i j a b i j a b i j a b ----------------------------------------------------------------------------- [ 4 4 15 15]-0.04708 [ 3 3 8 8]-0.03226 [ 5 5 19 19]-0.03025 [ 4 3 15 8]-0.02927 [ 3 4 8 15]-0.02927 [ 5 5 18 18]-0.02719 [ 5 4 20 15]-0.02382 [ 4 5 15 20]-0.02382 [ 5 4 18 15]-0.02321 [ 4 5 15 18]-0.02321 [ 5 5 7 7]-0.02315 [ 5 5 20 20]-0.02213 [ 3 3 19 19]-0.02199 [ 5 3 18 8]-0.01878 [ 3 5 8 18]-0.01878 ----------------------------------------------------------------------------- Norm of T2AB vector ( 2762 symmetry allowed elements): 0.1943441503. ----------------------------------------------------------------------------- @CHECKOUT-I, Total execution time : 0.0100 seconds. in runit xintprc 0 GETMEM: Allocated 24 MB of memory in. CCSD energy will be calculated. Correlation energies computed from initial T amplitudes: Initial T amplitudes: Largest T2 amplitudes for spin case AB: _ _ _ _ _ _ i j a b i j a b i j a b ----------------------------------------------------------------------------- [ 4 4 15 15]-0.04708 [ 3 3 8 8]-0.03226 [ 5 5 19 19]-0.03025 [ 4 3 15 8]-0.02927 [ 3 4 8 15]-0.02927 [ 5 5 18 18]-0.02719 [ 5 4 20 15]-0.02382 [ 4 5 15 20]-0.02382 [ 5 4 18 15]-0.02321 [ 4 5 15 18]-0.02321 [ 5 5 7 7]-0.02315 [ 5 5 20 20]-0.02213 [ 3 3 19 19]-0.02199 [ 5 3 18 8]-0.01878 [ 3 5 8 18]-0.01878 ----------------------------------------------------------------------------- Norm of T2AB vector ( 2762 symmetry allowed elements): 0.1943441503. ----------------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0260271 a.u. The AB contribution to the correlation energy is: -0.1654233 a.u. The total correlation energy is -0.217477529504 a.u. W(mnij) AB contribution = 0.0285911946 a.u. W(abef) AB contribution = 0.0311867520 a.u. W(mbej) AB contribution = -0.0754157544 a.u. After 1 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0003470546 0.0058760465 5 22 T2 AA 0.0000208354 0.0034480135 5 4 18 15 T2 AB 0.0000084763-0.0036870738 5 5 19 19 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0239256 a.u. The AB contribution to the correlation energy is: -0.1748898 a.u. The total correlation energy is -0.222740911549 a.u. Convergence information after 1 iterations: Largest element of residual vector : 0.58760465E-02. Largest element of DIIS residual : 0.58760465E-02. W(mnij) AB contribution = 0.0325970874 a.u. W(abef) AB contribution = 0.0356077403 a.u. W(mbej) AB contribution = -0.0910975764 a.u. After 2 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000664541-0.0008749188 2 6 T2 AA 0.0000034541 0.0005360501 4 3 15 8 T2 AB 0.0000033296-0.0018503194 5 5 18 18 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0235389 a.u. The AB contribution to the correlation energy is: -0.1790119 a.u. The total correlation energy is -0.226089693286 a.u. Convergence information after 2 iterations: Largest element of residual vector : -0.18503194E-02. Largest element of DIIS residual : -0.21886038E-02. W(mnij) AB contribution = 0.0353208673 a.u. W(abef) AB contribution = 0.0384689043 a.u. W(mbej) AB contribution = -0.1001968652 a.u. After 3 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000330621 0.0008264973 3 6 T2 AA 0.0000015921 0.0002819977 5 4 18 15 T2 AB 0.0000007600-0.0003617828 5 5 19 18 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0232696 a.u. The AB contribution to the correlation energy is: -0.1804502 a.u. The total correlation energy is -0.226989286473 a.u. Convergence information after 3 iterations: Largest element of residual vector : 0.82649730E-03. Largest element of DIIS residual : 0.71006489E-03. W(mnij) AB contribution = 0.0358956491 a.u. W(abef) AB contribution = 0.0390655588 a.u. W(mbej) AB contribution = -0.1023288553 a.u. After 4 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000062358 0.0001634937 3 6 T2 AA 0.0000002383-0.0000362029 5 3 18 7 T2 AB 0.0000001807-0.0001328567 5 5 18 18 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0231910 a.u. The AB contribution to the correlation energy is: -0.1808861 a.u. The total correlation energy is -0.227268181916 a.u. Convergence information after 4 iterations: Largest element of residual vector : 0.16349366E-03. Largest element of DIIS residual : 0.94310969E-04. W(mnij) AB contribution = 0.0359656562 a.u. W(abef) AB contribution = 0.0391328101 a.u. W(mbej) AB contribution = -0.1025668682 a.u. After 5 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000033889 0.0001157556 3 6 T2 AA 0.0000000512-0.0000105284 5 3 18 7 T2 AB 0.0000000376 0.0000228991 5 5 6 6 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0231772 a.u. The AB contribution to the correlation energy is: -0.1809308 a.u. The total correlation energy is -0.227285157402 a.u. Convergence information after 5 iterations: Largest element of residual vector : 0.11575558E-03. Largest element of DIIS residual : 0.77784977E-04. Largest T1 amplitudes for spin case AA: i a i a i a ----------------------------------------------------------------------------- [ 5 22 ] 0.00712 [ 3 6 ] 0.00699 [ 5 18 ]-0.00583 [ 5 20 ] 0.00526 [ 3 11 ]-0.00479 [ 2 8 ]-0.00426 [ 2 6 ]-0.00372 [ 3 7 ] 0.00307 [ 4 16 ]-0.00298 [ 3 9 ] 0.00290 [ 2 11 ] 0.00283 [ 4 15 ]-0.00282 [ 2 10 ] 0.00237 [ 5 19 ]-0.00200 [ 2 13 ] 0.00087 ----------------------------------------------------------------------------- Norm of T1AA vector ( 36 symmetry allowed elements): 0.0164726248. ----------------------------------------------------------------------------- Largest T2 amplitudes for spin case AB: _ _ _ _ _ _ i j a b i j a b i j a b ----------------------------------------------------------------------------- [ 4 4 15 15]-0.05125 [ 5 5 19 19]-0.03626 [ 3 3 8 8]-0.03483 [ 5 5 18 18]-0.03051 [ 4 3 15 8]-0.02857 [ 3 4 8 15]-0.02857 [ 5 5 7 7]-0.02794 [ 3 3 19 19]-0.02597 [ 5 4 20 15]-0.02329 [ 4 5 15 20]-0.02329 [ 5 5 20 20]-0.02273 [ 5 4 18 15]-0.02182 [ 4 5 15 18]-0.02182 [ 5 3 7 19] 0.02161 [ 3 5 19 7] 0.02161 ----------------------------------------------------------------------------- Norm of T2AB vector ( 2762 symmetry allowed elements): 0.2166040118. ----------------------------------------------------------------------------- W(mnij) AB contribution = 0.0359756542 a.u. W(abef) AB contribution = 0.0391437841 a.u. W(mbej) AB contribution = -0.1026032600 a.u. After 6 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000011967 0.0000400724 3 6 T2 AA 0.0000000134-0.0000026691 5 3 18 7 T2 AB 0.0000000118 0.0000088869 5 5 6 6 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0231748 a.u. The AB contribution to the correlation energy is: -0.1809379 a.u. The total correlation energy is -0.227287592301 a.u. Convergence information after 6 iterations: Largest element of residual vector : 0.40072438E-04. Largest element of DIIS residual : 0.16961289E-04. W(mnij) AB contribution = 0.0359723238 a.u. W(abef) AB contribution = 0.0391405561 a.u. W(mbej) AB contribution = -0.1025919824 a.u. After 7 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000004389 0.0000150931 3 6 T2 AA 0.0000000049 0.0000010361 4 3 15 6 T2 AB 0.0000000027-0.0000017004 3 3 6 6 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0231753 a.u. The AB contribution to the correlation energy is: -0.1809364 a.u. The total correlation energy is -0.227286954811 a.u. Convergence information after 7 iterations: Largest element of residual vector : 0.15093055E-04. Largest element of DIIS residual : 0.39846290E-05. W(mnij) AB contribution = 0.0359731127 a.u. W(abef) AB contribution = 0.0391414746 a.u. W(mbej) AB contribution = -0.1025943598 a.u. After 8 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000636 0.0000021428 3 6 T2 AA 0.0000000019 0.0000004914 5 3 18 6 T2 AB 0.0000000011 0.0000010763 5 5 18 18 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0231753 a.u. The AB contribution to the correlation energy is: -0.1809366 a.u. The total correlation energy is -0.227287133461 a.u. Convergence information after 8 iterations: Largest element of residual vector : 0.21427628E-05. Largest element of DIIS residual : 0.73191037E-06. W(mnij) AB contribution = 0.0359728022 a.u. W(abef) AB contribution = 0.0391411489 a.u. W(mbej) AB contribution = -0.1025932911 a.u. After 9 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000116 0.0000003778 3 6 T2 AA 0.0000000005 0.0000001156 5 3 18 6 T2 AB 0.0000000003-0.0000002515 5 5 6 6 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0231754 a.u. The AB contribution to the correlation energy is: -0.1809364 a.u. The total correlation energy is -0.227287105249 a.u. Convergence information after 9 iterations: Largest element of residual vector : 0.37775674E-06. Largest element of DIIS residual : -0.15862183E-06. W(mnij) AB contribution = 0.0359727826 a.u. W(abef) AB contribution = 0.0391411272 a.u. W(mbej) AB contribution = -0.1025931873 a.u. After 10 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000024 0.0000000700 3 6 T2 AA 0.0000000001 0.0000000251 5 3 19 6 T2 AB 0.0000000001 0.0000000523 5 5 18 18 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0231754 a.u. The AB contribution to the correlation energy is: -0.1809364 a.u. The total correlation energy is -0.227287081578 a.u. Convergence information after 10 iterations: Largest element of residual vector : 0.69977217E-07. Largest element of DIIS residual : -0.50196033E-07. Largest T1 amplitudes for spin case AA: i a i a i a ----------------------------------------------------------------------------- [ 5 22 ] 0.00712 [ 3 6 ] 0.00709 [ 5 18 ]-0.00581 [ 5 20 ] 0.00526 [ 3 11 ]-0.00479 [ 2 8 ]-0.00426 [ 2 6 ]-0.00370 [ 3 7 ] 0.00308 [ 4 16 ]-0.00298 [ 3 9 ] 0.00290 [ 2 11 ] 0.00283 [ 4 15 ]-0.00282 [ 2 10 ] 0.00237 [ 5 19 ]-0.00198 [ 2 13 ] 0.00087 ----------------------------------------------------------------------------- Norm of T1AA vector ( 36 symmetry allowed elements): 0.0165072766. ----------------------------------------------------------------------------- Largest T2 amplitudes for spin case AB: _ _ _ _ _ _ i j a b i j a b i j a b ----------------------------------------------------------------------------- [ 4 4 15 15]-0.05125 [ 5 5 19 19]-0.03626 [ 3 3 8 8]-0.03482 [ 5 5 18 18]-0.03051 [ 4 3 15 8]-0.02857 [ 3 4 8 15]-0.02857 [ 5 5 7 7]-0.02794 [ 3 3 19 19]-0.02597 [ 5 4 20 15]-0.02329 [ 4 5 15 20]-0.02329 [ 5 5 20 20]-0.02274 [ 5 4 18 15]-0.02182 [ 4 5 15 18]-0.02182 [ 5 3 7 19] 0.02162 [ 3 5 19 7] 0.02162 ----------------------------------------------------------------------------- Norm of T2AB vector ( 2762 symmetry allowed elements): 0.2165966495. ----------------------------------------------------------------------------- W(mnij) AB contribution = 0.0359727586 a.u. W(abef) AB contribution = 0.0391411034 a.u. W(mbej) AB contribution = -0.1025931095 a.u. After 11 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000005-0.0000000115 3 6 T2 AA 0.0000000000 0.0000000033 5 3 18 6 T2 AB 0.0000000000-0.0000000105 3 3 18 18 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0231754 a.u. The AB contribution to the correlation energy is: -0.1809363 a.u. The total correlation energy is -0.227287076796 a.u. Convergence information after 11 iterations: Largest element of residual vector : -0.11499691E-07. Largest element of DIIS residual : -0.93433495E-08. W(mnij) AB contribution = 0.0359727591 a.u. W(abef) AB contribution = 0.0391411038 a.u. W(mbej) AB contribution = -0.1025931096 a.u. After 12 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000002 0.0000000037 3 6 T2 AA 0.0000000000 0.0000000007 5 3 18 6 T2 AB 0.0000000000 0.0000000030 3 3 6 6 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0231754 a.u. The AB contribution to the correlation energy is: -0.1809363 a.u. The total correlation energy is -0.227287076051 a.u. Convergence information after 12 iterations: Largest element of residual vector : 0.37144126E-08. Largest element of DIIS residual : 0.24399747E-08. W(mnij) AB contribution = 0.0359727586 a.u. W(abef) AB contribution = 0.0391411034 a.u. W(mbej) AB contribution = -0.1025931078 a.u. After 13 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000000 0.0000000007 3 6 T2 AA 0.0000000000 0.0000000001 3 2 8 6 T2 AB 0.0000000000-0.0000000006 3 3 18 18 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0231754 a.u. The AB contribution to the correlation energy is: -0.1809363 a.u. The total correlation energy is -0.227287075924 a.u. Convergence information after 13 iterations: Largest element of residual vector : 0.68822671E-09. Largest element of DIIS residual : -0.40543328E-09. W(mnij) AB contribution = 0.0359727586 a.u. W(abef) AB contribution = 0.0391411034 a.u. W(mbej) AB contribution = -0.1025931078 a.u. After 14 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000000 0.0000000006 3 6 T2 AA 0.0000000000 0.0000000000 5 2 19 6 T2 AB 0.0000000000 0.0000000001 5 5 6 6 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0231754 a.u. The AB contribution to the correlation energy is: -0.1809363 a.u. The total correlation energy is -0.227287075955 a.u. Convergence information after 14 iterations: Largest element of residual vector : 0.56863271E-09. Largest element of DIIS residual : 0.35463653E-09. W(mnij) AB contribution = 0.0359727586 a.u. W(abef) AB contribution = 0.0391411034 a.u. W(mbej) AB contribution = -0.1025931079 a.u. After 15 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000000 0.0000000002 3 6 T2 AA 0.0000000000 0.0000000000 5 3 18 7 T2 AB 0.0000000000 0.0000000000 5 3 6 18 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0231754 a.u. The AB contribution to the correlation energy is: -0.1809363 a.u. The total correlation energy is -0.227287075961 a.u. Convergence information after 15 iterations: Largest element of residual vector : 0.16123363E-09. Largest element of DIIS residual : 0.50287722E-10. Largest T1 amplitudes for spin case AA: i a i a i a ----------------------------------------------------------------------------- [ 5 22 ] 0.00712 [ 3 6 ] 0.00709 [ 5 18 ]-0.00581 [ 5 20 ] 0.00526 [ 3 11 ]-0.00479 [ 2 8 ]-0.00426 [ 2 6 ]-0.00370 [ 3 7 ] 0.00308 [ 4 16 ]-0.00298 [ 3 9 ] 0.00290 [ 2 11 ] 0.00283 [ 4 15 ]-0.00282 [ 2 10 ] 0.00237 [ 5 19 ]-0.00198 [ 2 13 ] 0.00087 ----------------------------------------------------------------------------- Norm of T1AA vector ( 36 symmetry allowed elements): 0.0165072661. ----------------------------------------------------------------------------- Largest T2 amplitudes for spin case AB: _ _ _ _ _ _ i j a b i j a b i j a b ----------------------------------------------------------------------------- [ 4 4 15 15]-0.05125 [ 5 5 19 19]-0.03626 [ 3 3 8 8]-0.03482 [ 5 5 18 18]-0.03051 [ 4 3 15 8]-0.02857 [ 3 4 8 15]-0.02857 [ 5 5 7 7]-0.02794 [ 3 3 19 19]-0.02597 [ 5 4 20 15]-0.02329 [ 4 5 15 20]-0.02329 [ 5 5 20 20]-0.02274 [ 5 4 18 15]-0.02182 [ 4 5 15 18]-0.02182 [ 5 3 7 19] 0.02162 [ 3 5 19 7] 0.02162 ----------------------------------------------------------------------------- Norm of T2AB vector ( 2762 symmetry allowed elements): 0.2165966493. ----------------------------------------------------------------------------- W(mnij) AB contribution = 0.0359727586 a.u. W(abef) AB contribution = 0.0391411034 a.u. W(mbej) AB contribution = -0.1025931080 a.u. After 16 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000000 0.0000000000 3 6 T2 AA 0.0000000000 0.0000000000 5 4 18 15 T2 AB 0.0000000000 0.0000000000 5 3 6 18 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0231754 a.u. The AB contribution to the correlation energy is: -0.1809363 a.u. The total correlation energy is -0.227287075970 a.u. Convergence information after 16 iterations: Largest element of residual vector : 0.43679609E-10. Largest element of DIIS residual : 0.15353210E-10. W(mnij) AB contribution = 0.0359727586 a.u. W(abef) AB contribution = 0.0391411034 a.u. W(mbej) AB contribution = -0.1025931080 a.u. After 17 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000000 0.0000000000 3 6 T2 AA 0.0000000000 0.0000000000 5 4 18 15 T2 AB 0.0000000000 0.0000000000 5 5 6 6 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0231754 a.u. The AB contribution to the correlation energy is: -0.1809363 a.u. The total correlation energy is -0.227287075971 a.u. Convergence information after 17 iterations: Largest element of residual vector : 0.63667197E-11. Largest element of DIIS residual : 0.27103995E-11. W(mnij) AB contribution = 0.0359727586 a.u. W(abef) AB contribution = 0.0391411034 a.u. W(mbej) AB contribution = -0.1025931080 a.u. After 18 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000000 0.0000000000 5 18 T2 AA 0.0000000000 0.0000000000 5 3 19 6 T2 AB 0.0000000000 0.0000000000 5 5 6 6 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0231754 a.u. The AB contribution to the correlation energy is: -0.1809363 a.u. The total correlation energy is -0.227287075972 a.u. Convergence information after 18 iterations: Largest element of residual vector : 0.13770911E-11. Largest element of DIIS residual : -0.84225481E-12. W(mnij) AB contribution = 0.0359727586 a.u. W(abef) AB contribution = 0.0391411034 a.u. W(mbej) AB contribution = -0.1025931080 a.u. After 19 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000000 0.0000000000 3 6 T2 AA 0.0000000000 0.0000000000 5 3 18 6 T2 AB 0.0000000000 0.0000000000 3 3 6 6 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0231754 a.u. The AB contribution to the correlation energy is: -0.1809363 a.u. The total correlation energy is -0.227287075972 a.u. Convergence information after 19 iterations: Largest element of residual vector : 0.58035261E-12. Largest element of DIIS residual : 0.37312905E-12. Amplitude equations converged in 19iterations. The AA contribution to the correlation energy is: -0.0231754 a.u. The AB contribution to the correlation energy is: -0.1809363 a.u. The total correlation energy is -0.227287075972 a.u. The CC iterations have converged. Summary of iterative solution of CC equations ----------------------------------------------------------- Correlation Total Iteration Energy Energy ----------------------------------------------------------- 0 -0.217477529504 -76.231445550987 DIIS 1 -0.222740911549 -76.236708933033 DIIS 2 -0.226089693286 -76.240057714770 DIIS 3 -0.226989286473 -76.240957307957 DIIS 4 -0.227268181916 -76.241236203399 DIIS 5 -0.227285157402 -76.241253178886 DIIS 6 -0.227287592301 -76.241255613785 DIIS 7 -0.227286954811 -76.241254976295 DIIS 8 -0.227287133461 -76.241255154945 DIIS 9 -0.227287105249 -76.241255126733 DIIS 10 -0.227287081578 -76.241255103062 DIIS 11 -0.227287076796 -76.241255098280 DIIS 12 -0.227287076051 -76.241255097535 DIIS 13 -0.227287075924 -76.241255097408 DIIS 14 -0.227287075955 -76.241255097439 DIIS 15 -0.227287075961 -76.241255097445 DIIS 16 -0.227287075970 -76.241255097453 DIIS 17 -0.227287075971 -76.241255097455 DIIS 18 -0.227287075972 -76.241255097456 DIIS 19 -0.227287075972 -76.241255097456 DIIS ----------------------------------------------------------- A miracle has come to pass. The CC iterations have converged. @CHECKOUT-I, Total execution time : 0.1400 seconds. in runit xvcc 0 GETMEM: Allocated 24 MB of memory in. there are 0 more gradients @CHECKOUT-I, Total execution time : 0.0000 seconds. in runit xsymcor 0 JODA beginning optimization cycle # 3. Retrieving information from last optimization cycle. OriVec is 0.00000000000000D+000 -1.00000000000000 7.81287427491651D-017 -2 Internal coordinate forces and energy gradients (atomic units): R dV/dR R dV/dR R dV/dR [R ] 1.81915 -0.0003533 [R ] 1.81915 -0.0003533 [A ] 1.79299 -0.0001804 Hessian from cycle 2 read. BFGS update using last two gradients and previous step. @EFOL-I, Current internal coordinate Hessian written to FCMINT. There are 2 independent internal coordinates which will be optimized. Hessian matrix in totally symmetric symmetry coordinates: R A R 0.716539 0.129435 A 0.129435 0.211105 The eigenvectors of the Hessian matrix: 1 2 R 0.234467 0.972124 A -0.972124 0.234467 The eigenvalues of the Hessian matrix: 0.17989 0.74776 Gradients along Hessian eigenvectors: 0.00006 -0.00053 There are 0 negative eigenvalues. Shift Parameter Lambda(n)=-0.0000004. MANR scale factor for NR step is 1.001 for R . Summary of Optimization Cycle: The maximum unscaled step is: 0.00065. Scale factor set to: 1.00000. Forces are in hartree/bohr and hartree/radian. Parameter values are in Angstroms and degrees. -------------------------------------------------------------------------- Parameter dV/dR Step Rold Rnew -------------------------------------------------------------------------- R -0.0003533427 0.0002286505 0.9626544455 0.9628830960 A -0.0001804402 0.0275223732 102.7305187723 102.7580411454 -------------------------------------------------------------------------- Minimum force: 0.000180440 / RMS force: 0.000280544 9 150 1 Updating structure... Rotational constants (in cm-1): 9.4318042085 14.7777242856 26.0723318150 Rotational constants (in MHz): 282758.4163163204 443025.0907895685 781628.9535661542 ---------------------------------------------------------------- Z-matrix Atomic Coordinates (in bohr) Symbol Number X Y Z ---------------------------------------------------------------- O 8 0.00000000 0.00000000 0.12710430 H 1 0.00000000 -1.42162773 -1.00861873 H 1 0.00000000 1.42162773 -1.00861873 ---------------------------------------------------------------- Interatomic distance matrix (Angstroms) O H H [ 1] [ 2] [ 3] O [ 1] 0.00000 H [ 2] 0.96288 0.00000 H [ 3] 0.96288 1.50459 0.00000 Rotational constants (in cm-1): 9.4318042085 26.0723318150 14.7777242856 Rotational constants (in MHz): 282758.4163163204 781628.9535661541 443025.0907895685 There are 25 basis functions. GETMEM: Allocated 24 MB of memory in. @CHRTABLE-I, There are 4 unique irreducible representations. @CHRTABLE-I, There are 4 unique irreducible representations. @VIBINF-I, Symmetries species for nuclear motions: Irrep Label Total Vibrations Translations Rotations 1 A1 3.00 2.00 1.00 0.00 2 A2 1.00 0.00 0.00 1.00 3 B1 2.00 0.00 1.00 1.00 4 B2 3.00 1.00 1.00 1.00 @SETPTS-I, FCM evaluation limited to the following symmetries : 1 Total number of calculations required : 4 Number of single-point energy calculations : 4 Number of energy gradient calculations : 0 there are 1 more gradients @CHECKOUT-I, Total execution time : 0.0000 seconds. in runit xsymcor 0 JODA beginning optimization cycle # 4. 1 O 8 15.99491 2 H 1 1.00783 3 H 1 1.00783 Rotational constants (in cm-1): 9.4205811192 14.7777242856 25.9867519058 Rotational constants (in MHz): 282421.9565175651 443025.0907895685 779063.3320720505 @SYMMETRY-I, Point group has changed to C2v . There are 25 basis functions. in runit xjoda 0 One- and two-electron integrals over symmetry-adapted AOs are calculated. Spherical harmonics are used. Integrals less than 0.10E-13 are neglected. Basis function not normalized: Center (as ordered in MOL file): 1 Angular Momentum type : s Offset within angular momentum : 1 : 1.2653122098 Basis function not normalized: Center (as ordered in MOL file): 1 Angular Momentum type : p Offset within angular momentum : 1 : 1.4399227038 Basis function not normalized: Center (as ordered in MOL file): 2 Angular Momentum type : s Offset within angular momentum : 1 : 1.7013118403 Nuclear repulsion energy : 9.1392845278 a.u. required memory for a1 array 4002504 words required memory for a2 array 2008856 words GETMEM: Allocated 30 MB of memory in. @MOLECU-I, One electron integrals required 0.00000 seconds. @TWOEL-I, 3047 integrals of symmetry type I I I I @TWOEL-I, 5200 integrals of symmetry type I J I J @TWOEL-I, 3309 integrals of symmetry type I I J J @TWOEL-I, 1891 integrals of symmetry type I J K L @TWOEL-I, Total number of 2-e integrals 13447. @MOLECU-I, Two electron integrals required 0.07000 seconds. @CHECKOUT-I, Total execution time : 0.0800 seconds. in runit xvmol 0 GETMEM: Allocated 24 MB of memory in. @CHECKOUT-I, Total execution time : 0.0000 seconds. in runit xvmol2ja 0 There are 25 functions in the AO basis. There are 4 irreducible representations. Irrep # of functions 1 12 2 4 3 7 4 2 Parameters for SCF calculation: SCF reference function: RHF Maximum number of iterations: 150 Full symmetry point group: C2v Computational point group: C2v Initial density matrix: MOREAD SCF convergence tolerance: 10**(-12) DIIS convergence acceleration: ON Latest start for DIIS: 8 DIIS order: 6 Memory information: 73338 words required. Fock matrices are constructed from AO integral file. GETMEM: Allocated 0 MB of memory in. Initialization and symmetry analysis required 0.000 seconds. @INITGES-I, Occupancies from core Hamiltonian: Alpha population by irrep: 3 1 1 0 Beta population by irrep: 3 1 1 0 -------------------------------------------------------------------- Iteration Total Energy Largest Density Difference -------------------------------------------------------------------- processed 3047 ao basis integrals from 6 buffers. processed 3309 ao basis integrals from 6 buffers. processed 5200 ao basis integrals from 9 buffers. 0 9.1392845278 0.0000000000D+00 current occupation vector 3 1 1 0 3 1 1 0 processed 3047 ao basis integrals from 6 buffers. processed 3309 ao basis integrals from 6 buffers. processed 5200 ao basis integrals from 9 buffers. 1 -67.9442769852 0.2682625720D+01 largest error matrix element: 0.3960381510D+01 norm of error vector: 0.1041135489D+02 current occupation vector 3 1 1 0 3 1 1 0 processed 3047 ao basis integrals from 6 buffers. processed 3309 ao basis integrals from 6 buffers. processed 5200 ao basis integrals from 9 buffers. 2 -69.7179589768 0.5506848138D+01 largest error matrix element: -0.1523337428D+01 norm of error vector: 0.5263546166D+01 current occupation vector 3 0 2 0 3 0 2 0 processed 3047 ao basis integrals from 6 buffers. processed 3309 ao basis integrals from 6 buffers. processed 5200 ao basis integrals from 9 buffers. 3 -73.1523286828 0.5502123898D+01 largest error matrix element: -0.1421837966D+01 norm of error vector: 0.5242850089D+01 current occupation vector 3 1 1 0 3 1 1 0 processed 3047 ao basis integrals from 6 buffers. processed 3309 ao basis integrals from 6 buffers. processed 5200 ao basis integrals from 9 buffers. 4 -73.3596585319 0.3010977167D+01 largest error matrix element: -0.1134498263D+01 norm of error vector: 0.3966382690D+01 current occupation vector 4 0 1 0 4 0 1 0 processed 3047 ao basis integrals from 6 buffers. processed 3309 ao basis integrals from 6 buffers. processed 5200 ao basis integrals from 9 buffers. 5 -74.6220868925 0.2898166949D+01 largest error matrix element: -0.1150513525D+01 norm of error vector: 0.3910719499D+01 current occupation vector 3 1 1 0 3 1 1 0 processed 3047 ao basis integrals from 6 buffers. processed 3309 ao basis integrals from 6 buffers. processed 5200 ao basis integrals from 9 buffers. 6 -75.4806516388 0.1094976200D+01 largest error matrix element: 0.7925464931D+00 norm of error vector: 0.2420149334D+01 current occupation vector 3 1 1 0 3 1 1 0 processed 3047 ao basis integrals from 6 buffers. processed 3309 ao basis integrals from 6 buffers. processed 5200 ao basis integrals from 9 buffers. 7 -75.8228828698 0.5994687480D+00 largest error matrix element: 0.4651473749D+00 norm of error vector: 0.1556446743D+01 current occupation vector 3 1 1 0 3 1 1 0 processed 3047 ao basis integrals from 6 buffers. processed 3309 ao basis integrals from 6 buffers. processed 5200 ao basis integrals from 9 buffers. 8 -75.9470522172 0.3808693169D+00 largest error matrix element: 0.2921591195D+00 norm of error vector: 0.8943058788D+00 current occupation vector 3 1 1 0 3 1 1 0 processed 3047 ao basis integrals from 6 buffers. processed 3309 ao basis integrals from 6 buffers. processed 5200 ao basis integrals from 9 buffers. 9 -76.0139350501 0.1400295516D+00 largest error matrix element: 0.2269119554D-02 norm of error vector: 0.6880929575D-02 current occupation vector 3 1 1 0 3 1 1 0 processed 3047 ao basis integrals from 6 buffers. processed 3309 ao basis integrals from 6 buffers. processed 5200 ao basis integrals from 9 buffers. 10 -76.0139460460 0.2243456809D-02 largest error matrix element: 0.1187840274D-02 norm of error vector: 0.2863881154D-02 current occupation vector 3 1 1 0 3 1 1 0 processed 3047 ao basis integrals from 6 buffers. processed 3309 ao basis integrals from 6 buffers. processed 5200 ao basis integrals from 9 buffers. 11 -76.0139474943 0.9341847604D-03 largest error matrix element: -0.1257496019D-03 norm of error vector: 0.3416812850D-03 current occupation vector 3 1 1 0 3 1 1 0 processed 3047 ao basis integrals from 6 buffers. processed 3309 ao basis integrals from 6 buffers. processed 5200 ao basis integrals from 9 buffers. 12 -76.0139475304 0.1519339008D-03 largest error matrix element: 0.1839748261D-04 norm of error vector: 0.4566767902D-04 current occupation vector 3 1 1 0 3 1 1 0 processed 3047 ao basis integrals from 6 buffers. processed 3309 ao basis integrals from 6 buffers. processed 5200 ao basis integrals from 9 buffers. 13 -76.0139475308 0.1816259635D-04 largest error matrix element: 0.2637657177D-05 norm of error vector: 0.6945408731D-05 current occupation vector 3 1 1 0 3 1 1 0 processed 3047 ao basis integrals from 6 buffers. processed 3309 ao basis integrals from 6 buffers. processed 5200 ao basis integrals from 9 buffers. 14 -76.0139475308 0.2893307933D-05 largest error matrix element: 0.5130718439D-06 norm of error vector: 0.1251016126D-05 current occupation vector 3 1 1 0 3 1 1 0 processed 3047 ao basis integrals from 6 buffers. processed 3309 ao basis integrals from 6 buffers. processed 5200 ao basis integrals from 9 buffers. 15 -76.0139475308 0.5326650625D-06 largest error matrix element: -0.1084756979D-06 norm of error vector: 0.3357746239D-06 current occupation vector 3 1 1 0 3 1 1 0 processed 3047 ao basis integrals from 6 buffers. processed 3309 ao basis integrals from 6 buffers. processed 5200 ao basis integrals from 9 buffers. 16 -76.0139475308 0.1104092161D-06 largest error matrix element: 0.1909626338D-07 norm of error vector: 0.6580637921D-07 current occupation vector 3 1 1 0 3 1 1 0 processed 3047 ao basis integrals from 6 buffers. processed 3309 ao basis integrals from 6 buffers. processed 5200 ao basis integrals from 9 buffers. 17 -76.0139475308 0.3131982840D-07 largest error matrix element: -0.3417110175D-08 norm of error vector: 0.1154993582D-07 current occupation vector 3 1 1 0 3 1 1 0 processed 3047 ao basis integrals from 6 buffers. processed 3309 ao basis integrals from 6 buffers. processed 5200 ao basis integrals from 9 buffers. 18 -76.0139475308 0.4328925218D-08 largest error matrix element: 0.1767217243D-08 norm of error vector: 0.5035046495D-08 current occupation vector 3 1 1 0 3 1 1 0 processed 3047 ao basis integrals from 6 buffers. processed 3309 ao basis integrals from 6 buffers. processed 5200 ao basis integrals from 9 buffers. 19 -76.0139475308 0.1307568276D-08 largest error matrix element: -0.1798988924D-09 norm of error vector: 0.4790387206D-09 current occupation vector 3 1 1 0 3 1 1 0 processed 3047 ao basis integrals from 6 buffers. processed 3309 ao basis integrals from 6 buffers. processed 5200 ao basis integrals from 9 buffers. 20 -76.0139475308 0.1510213621D-09 largest error matrix element: 0.3432813011D-10 norm of error vector: 0.1155277919D-09 current occupation vector 3 1 1 0 3 1 1 0 processed 3047 ao basis integrals from 6 buffers. processed 3309 ao basis integrals from 6 buffers. processed 5200 ao basis integrals from 9 buffers. 21 -76.0139475308 0.4141254006D-10 largest error matrix element: -0.8994649339D-11 norm of error vector: 0.2214898089D-10 current occupation vector 3 1 1 0 3 1 1 0 processed 3047 ao basis integrals from 6 buffers. processed 3309 ao basis integrals from 6 buffers. processed 5200 ao basis integrals from 9 buffers. 22 -76.0139475308 0.9476086582D-11 largest error matrix element: -0.1803968142D-11 norm of error vector: 0.3593983887D-11 current occupation vector 3 1 1 0 3 1 1 0 processed 3047 ao basis integrals from 6 buffers. processed 3309 ao basis integrals from 6 buffers. processed 5200 ao basis integrals from 9 buffers. 23 -76.0139475308 0.1792233029D-11 largest error matrix element: 0.2569496152D-12 norm of error vector: 0.6100997038D-12 current occupation vector 3 1 1 0 3 1 1 0 SCF has converged. processed 3047 ao basis integrals from 6 buffers. processed 3309 ao basis integrals from 6 buffers. processed 5200 ao basis integrals from 9 buffers. E(SCF)= -76.0139475308 0.2653433029D-12 Eigenvector printing suppressed. @PUTMOS-I, Writing converged MOs to NEWMOS. @PUTMOS-I, Symmetry 1 Full 3 Partial 0 @PUTMOS-I, Symmetry 2 Full 1 Partial 0 @PUTMOS-I, Symmetry 3 Full 1 Partial 3 @PUTMOS-I, Symmetry 4 Full 0 Partial 2 @PUTMOS-I, NEWMOS already exists and will be deleted. @PRJDEN-I, Analyzing reference function density. Trace of projected alpha density matrix = 1.000000000 Alpha part of wavefunction is symmetric. ORBITAL EIGENVALUES (ALPHA) (1H = 27.2116089 eV) MO # E(hartree) E(eV) FULLSYM COMPSYM ---- -------------------- -------------------- ------- --------- 1 1 -20.5532806482 -559.2878343372 A1 A1 (1) 2 2 -1.3316049687 -36.2351136012 A1 A1 (1) 3 17 -0.6925005144 -18.8440531511 B2 B2 (3) 4 3 -0.5688365123 -15.4789566936 A1 A1 (1) 5 13 -0.4934496193 -13.4275580451 B1 B1 (2) +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ 6 4 0.1909884967 5.1971042749 A1 A1 (1) 7 18 0.2559989766 6.9661440256 B2 B2 (3) 8 19 0.7855074083 21.3749203728 B2 B2 (3) 9 5 0.8758220448 23.8325269370 A1 A1 (1) 10 6 1.1734964190 31.9327255828 A1 A1 (1) 11 14 1.2026337179 32.7255983660 B1 B1 (2) 12 20 1.2716306246 34.6031152051 B2 B2 (3) 13 7 1.5516956324 42.2241346593 A1 A1 (1) 14 24 1.6042244648 43.6535287038 A2 A2 (4) 15 15 1.7991034369 48.9564990720 B1 B1 (2) 16 8 2.0335919901 55.3373098689 A1 A1 (1) 17 21 2.0672415485 56.2529684917 B2 B2 (3) 18 22 2.5470533365 69.3094192062 B2 B2 (3) 19 9 2.6071423054 70.9445367264 A1 A1 (1) 20 16 3.3359850372 90.7775200841 B1 B1 (2) 21 25 3.3760436020 91.8675780834 A2 A2 (4) 22 10 3.5730402707 97.2281743829 A1 A1 (1) 23 11 3.9385674592 107.1747572743 A1 A1 (1) 24 23 4.2405463357 115.3920883530 B2 B2 (3) 25 12 26.0898390349 709.9464957339 A1 A1 (1) VSCF finished. @CHECKOUT-I, Total execution time : 0.0300 seconds. in runit xvscf 0 GETMEM: Allocated 24 MB of memory in. Full RHF integral transformation Transformation of IIII integrals : 1 pass through the AO integral file was required. 3047 AO integrals were read. 3548 MO integrals were written to HF2. Transformation of IIJJ integrals : 1 pass through the AO integral file was required. 3309 AO integrals were read. 3592 MO integrals were written to HF2. Transformation of IJIJ integrals : 1 pass through the AO integral file was required. 5200 AO integrals were read. 5593 MO integrals were written to HF2. Transformation of IJKL integrals : 1 pass through the AO integral file was required. 1891 AO integrals were read. 2016 MO integrals were written to HF2. Summary of active molecular orbitals: ------------------------------------------------------------------------ Index Eigenvalue Symmetry Index Eigenvalue Symmetry ------------------------------------------------------------------------ 1 -20.5532806 1 14 26.0898390 1 2 -1.3316050 1 15 1.2026337 2 3 -0.5688365 1 16 1.7991034 2 4 -0.4934496 2 17 3.3359850 2 5 -0.6925005 3 18 0.2559990 3 6 0.1909885 1 19 0.7855074 3 7 0.8758220 1 20 1.2716306 3 8 1.1734964 1 21 2.0672415 3 9 1.5516956 1 22 2.5470533 3 10 2.0335920 1 23 4.2405463 3 11 2.6071423 1 24 1.6042245 4 12 3.5730403 1 25 3.3760436 4 13 3.9385675 1 ------------------------------------------------------------------------ @CHECKOUT-I, Total execution time : 0.0100 seconds. in runit xvtran 0 GETMEM: Allocated 24 MB of memory in. Processing integrals for CCSD calculation. @GMOIAA-I, Processing MO integrals for spin case AA. @GMOIAA-I, Generation of integral list completed. TYPE NUMBER ---- -------- PPPP 6126 PPPH 5760 PPHH 1431 PHPH 933 PHHH 450 HHHH 49 TOTAL 14749 compressed abcd list will be used compressed abcd list will be used @FORMT2-I, Second-order MBPT correlation energies: ---------------------------------------------- E(SCF) = -76.013947530844 a.u. E2(AA) = -0.026029678055 a.u. E2(AB) = -0.165439862093 a.u. E2(TOT) = -0.217499218203 a.u. Total MBPT(2) energy = -76.231446749047 a.u. ---------------------------------------------- Largest T2 amplitudes for spin case AB: _ _ _ _ _ _ i j a b i j a b i j a b ----------------------------------------------------------------------------- [ 4 4 15 15]-0.04708 [ 3 3 8 8]-0.03220 [ 5 5 19 19]-0.03026 [ 4 3 15 8]-0.02924 [ 3 4 8 15]-0.02924 [ 5 5 18 18]-0.02722 [ 5 4 20 15]-0.02383 [ 4 5 15 20]-0.02383 [ 5 4 18 15]-0.02322 [ 4 5 15 18]-0.02322 [ 5 5 7 7]-0.02310 [ 5 5 20 20]-0.02214 [ 3 3 19 19]-0.02200 [ 5 3 18 8]-0.01877 [ 3 5 8 18]-0.01877 ----------------------------------------------------------------------------- Norm of T2AB vector ( 2762 symmetry allowed elements): 0.1943710771. ----------------------------------------------------------------------------- @CHECKOUT-I, Total execution time : 0.0100 seconds. in runit xintprc 0 GETMEM: Allocated 24 MB of memory in. CCSD energy will be calculated. Correlation energies computed from initial T amplitudes: Initial T amplitudes: Largest T2 amplitudes for spin case AB: _ _ _ _ _ _ i j a b i j a b i j a b ----------------------------------------------------------------------------- [ 4 4 15 15]-0.04708 [ 3 3 8 8]-0.03220 [ 5 5 19 19]-0.03026 [ 4 3 15 8]-0.02924 [ 3 4 8 15]-0.02924 [ 5 5 18 18]-0.02722 [ 5 4 20 15]-0.02383 [ 4 5 15 20]-0.02383 [ 5 4 18 15]-0.02322 [ 4 5 15 18]-0.02322 [ 5 5 7 7]-0.02310 [ 5 5 20 20]-0.02214 [ 3 3 19 19]-0.02200 [ 5 3 18 8]-0.01877 [ 3 5 8 18]-0.01877 ----------------------------------------------------------------------------- Norm of T2AB vector ( 2762 symmetry allowed elements): 0.1943710771. ----------------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0260297 a.u. The AB contribution to the correlation energy is: -0.1654399 a.u. The total correlation energy is -0.217499218203 a.u. W(mnij) AB contribution = 0.0285967844 a.u. W(abef) AB contribution = 0.0311949272 a.u. W(mbej) AB contribution = -0.0754309830 a.u. After 1 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0003473108 0.0058782430 5 22 T2 AA 0.0000208448 0.0034512913 5 4 18 15 T2 AB 0.0000084781-0.0036883652 5 5 19 19 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0239270 a.u. The AB contribution to the correlation energy is: -0.1749049 a.u. The total correlation energy is -0.222758787633 a.u. Convergence information after 1 iterations: Largest element of residual vector : 0.58782430E-02. Largest element of DIIS residual : 0.58782430E-02. W(mnij) AB contribution = 0.0326025324 a.u. W(abef) AB contribution = 0.0356159797 a.u. W(mbej) AB contribution = -0.0911146079 a.u. After 2 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000664635-0.0008732112 2 6 T2 AA 0.0000034544 0.0005349841 4 3 15 8 T2 AB 0.0000033312-0.0018539144 5 5 18 18 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0235404 a.u. The AB contribution to the correlation energy is: -0.1790286 a.u. The total correlation energy is -0.226109352397 a.u. Convergence information after 2 iterations: Largest element of residual vector : -0.18539144E-02. Largest element of DIIS residual : -0.21921882E-02. W(mnij) AB contribution = 0.0353272972 a.u. W(abef) AB contribution = 0.0384784886 a.u. W(mbej) AB contribution = -0.1002172808 a.u. After 3 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000330885 0.0008269171 3 6 T2 AA 0.0000015937 0.0002823611 5 4 18 15 T2 AB 0.0000007608-0.0003625823 5 5 19 18 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0232709 a.u. The AB contribution to the correlation energy is: -0.1804672 a.u. The total correlation energy is -0.227009002489 a.u. Convergence information after 3 iterations: Largest element of residual vector : 0.82691712E-03. Largest element of DIIS residual : 0.71019845E-03. W(mnij) AB contribution = 0.0359028462 a.u. W(abef) AB contribution = 0.0390760393 a.u. W(mbej) AB contribution = -0.1023522261 a.u. After 4 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000062265 0.0001631429 3 6 T2 AA 0.0000002386-0.0000363225 5 3 18 7 T2 AB 0.0000001808-0.0001331395 5 5 18 18 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0231923 a.u. The AB contribution to the correlation energy is: -0.1809037 a.u. The total correlation energy is -0.227288281375 a.u. Convergence information after 4 iterations: Largest element of residual vector : 0.16314289E-03. Largest element of DIIS residual : 0.94043483E-04. W(mnij) AB contribution = 0.0359729046 a.u. W(abef) AB contribution = 0.0391433585 a.u. W(mbej) AB contribution = -0.1025904483 a.u. After 5 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000033858 0.0001156423 3 6 T2 AA 0.0000000513-0.0000105539 5 3 18 7 T2 AB 0.0000000376 0.0000228917 5 5 6 6 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0231785 a.u. The AB contribution to the correlation energy is: -0.1809484 a.u. The total correlation energy is -0.227305266065 a.u. Convergence information after 5 iterations: Largest element of residual vector : 0.11564233E-03. Largest element of DIIS residual : 0.77709316E-04. Largest T1 amplitudes for spin case AA: i a i a i a ----------------------------------------------------------------------------- [ 5 22 ] 0.00713 [ 3 6 ] 0.00700 [ 5 18 ]-0.00583 [ 5 20 ] 0.00527 [ 3 11 ]-0.00480 [ 2 8 ]-0.00426 [ 2 6 ]-0.00371 [ 3 7 ] 0.00307 [ 4 16 ]-0.00298 [ 3 9 ] 0.00290 [ 2 11 ] 0.00284 [ 4 15 ]-0.00282 [ 2 10 ] 0.00237 [ 5 19 ]-0.00200 [ 2 13 ] 0.00086 ----------------------------------------------------------------------------- Norm of T1AA vector ( 36 symmetry allowed elements): 0.0164829204. ----------------------------------------------------------------------------- Largest T2 amplitudes for spin case AB: _ _ _ _ _ _ i j a b i j a b i j a b ----------------------------------------------------------------------------- [ 4 4 15 15]-0.05125 [ 5 5 19 19]-0.03627 [ 3 3 8 8]-0.03476 [ 5 5 18 18]-0.03055 [ 4 3 15 8]-0.02855 [ 3 4 8 15]-0.02855 [ 5 5 7 7]-0.02789 [ 3 3 19 19]-0.02598 [ 5 4 20 15]-0.02330 [ 4 5 15 20]-0.02330 [ 5 5 20 20]-0.02275 [ 5 4 18 15]-0.02183 [ 4 5 15 18]-0.02183 [ 5 3 7 19] 0.02161 [ 3 5 19 7] 0.02161 ----------------------------------------------------------------------------- Norm of T2AB vector ( 2762 symmetry allowed elements): 0.2166356374. ----------------------------------------------------------------------------- W(mnij) AB contribution = 0.0359829228 a.u. W(abef) AB contribution = 0.0391543560 a.u. W(mbej) AB contribution = -0.1026269168 a.u. After 6 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000011952 0.0000400208 3 6 T2 AA 0.0000000134-0.0000026720 5 3 18 7 T2 AB 0.0000000118 0.0000088990 5 5 6 6 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0231761 a.u. The AB contribution to the correlation energy is: -0.1809555 a.u. The total correlation energy is -0.227307704600 a.u. Convergence information after 6 iterations: Largest element of residual vector : 0.40020792E-04. Largest element of DIIS residual : 0.16960047E-04. W(mnij) AB contribution = 0.0359795955 a.u. W(abef) AB contribution = 0.0391511298 a.u. W(mbej) AB contribution = -0.1026156490 a.u. After 7 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000004389 0.0000150951 3 6 T2 AA 0.0000000049 0.0000010339 4 3 15 6 T2 AB 0.0000000027-0.0000017072 3 3 6 6 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0231765 a.u. The AB contribution to the correlation energy is: -0.1809540 a.u. The total correlation energy is -0.227307067749 a.u. Convergence information after 7 iterations: Largest element of residual vector : 0.15095103E-04. Largest element of DIIS residual : 0.39891249E-05. W(mnij) AB contribution = 0.0359803853 a.u. W(abef) AB contribution = 0.0391520492 a.u. W(mbej) AB contribution = -0.1026180293 a.u. After 8 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000637 0.0000021454 3 6 T2 AA 0.0000000019 0.0000004915 5 3 18 6 T2 AB 0.0000000011 0.0000010782 5 5 18 18 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0231766 a.u. The AB contribution to the correlation energy is: -0.1809541 a.u. The total correlation energy is -0.227307246559 a.u. Convergence information after 8 iterations: Largest element of residual vector : 0.21453881E-05. Largest element of DIIS residual : 0.73383359E-06. W(mnij) AB contribution = 0.0359800748 a.u. W(abef) AB contribution = 0.0391517234 a.u. W(mbej) AB contribution = -0.1026169604 a.u. After 9 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000116 0.0000003787 3 6 T2 AA 0.0000000005 0.0000001157 5 3 18 6 T2 AB 0.0000000003-0.0000002516 5 5 6 6 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0231766 a.u. The AB contribution to the correlation energy is: -0.1809540 a.u. The total correlation energy is -0.227307218498 a.u. Convergence information after 9 iterations: Largest element of residual vector : 0.37869770E-06. Largest element of DIIS residual : -0.15890592E-06. W(mnij) AB contribution = 0.0359800553 a.u. W(abef) AB contribution = 0.0391517018 a.u. W(mbej) AB contribution = -0.1026168569 a.u. After 10 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000024 0.0000000703 3 6 T2 AA 0.0000000001 0.0000000252 5 3 19 6 T2 AB 0.0000000001 0.0000000525 5 5 18 18 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0231766 a.u. The AB contribution to the correlation energy is: -0.1809539 a.u. The total correlation energy is -0.227307194852 a.u. Convergence information after 10 iterations: Largest element of residual vector : 0.70250826E-07. Largest element of DIIS residual : -0.50070074E-07. Largest T1 amplitudes for spin case AA: i a i a i a ----------------------------------------------------------------------------- [ 5 22 ] 0.00713 [ 3 6 ] 0.00710 [ 5 18 ]-0.00582 [ 5 20 ] 0.00527 [ 3 11 ]-0.00480 [ 2 8 ]-0.00426 [ 2 6 ]-0.00369 [ 3 7 ] 0.00309 [ 4 16 ]-0.00298 [ 3 9 ] 0.00290 [ 2 11 ] 0.00284 [ 4 15 ]-0.00282 [ 2 10 ] 0.00237 [ 5 19 ]-0.00199 [ 2 13 ] 0.00087 ----------------------------------------------------------------------------- Norm of T1AA vector ( 36 symmetry allowed elements): 0.0165175102. ----------------------------------------------------------------------------- Largest T2 amplitudes for spin case AB: _ _ _ _ _ _ i j a b i j a b i j a b ----------------------------------------------------------------------------- [ 4 4 15 15]-0.05125 [ 5 5 19 19]-0.03627 [ 3 3 8 8]-0.03476 [ 5 5 18 18]-0.03055 [ 4 3 15 8]-0.02854 [ 3 4 8 15]-0.02854 [ 5 5 7 7]-0.02788 [ 3 3 19 19]-0.02598 [ 5 4 20 15]-0.02330 [ 4 5 15 20]-0.02330 [ 5 5 20 20]-0.02275 [ 5 4 18 15]-0.02183 [ 4 5 15 18]-0.02183 [ 5 3 7 19] 0.02161 [ 3 5 19 7] 0.02161 ----------------------------------------------------------------------------- Norm of T2AB vector ( 2762 symmetry allowed elements): 0.2166282905. ----------------------------------------------------------------------------- W(mnij) AB contribution = 0.0359800312 a.u. W(abef) AB contribution = 0.0391516779 a.u. W(mbej) AB contribution = -0.1026167791 a.u. After 11 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000005-0.0000000115 3 6 T2 AA 0.0000000000 0.0000000033 5 3 18 6 T2 AB 0.0000000000-0.0000000105 3 3 18 18 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0231766 a.u. The AB contribution to the correlation energy is: -0.1809539 a.u. The total correlation energy is -0.227307190078 a.u. Convergence information after 11 iterations: Largest element of residual vector : -0.11512763E-07. Largest element of DIIS residual : -0.93529908E-08. W(mnij) AB contribution = 0.0359800317 a.u. W(abef) AB contribution = 0.0391516784 a.u. W(mbej) AB contribution = -0.1026167792 a.u. After 12 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000002 0.0000000037 3 6 T2 AA 0.0000000000 0.0000000007 5 3 18 6 T2 AB 0.0000000000 0.0000000030 3 3 6 6 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0231766 a.u. The AB contribution to the correlation energy is: -0.1809539 a.u. The total correlation energy is -0.227307189333 a.u. Convergence information after 12 iterations: Largest element of residual vector : 0.37257025E-08. Largest element of DIIS residual : 0.24465571E-08. W(mnij) AB contribution = 0.0359800312 a.u. W(abef) AB contribution = 0.0391516779 a.u. W(mbej) AB contribution = -0.1026167774 a.u. After 13 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000000 0.0000000007 3 6 T2 AA 0.0000000000 0.0000000001 3 2 8 6 T2 AB 0.0000000000-0.0000000006 3 3 18 18 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0231766 a.u. The AB contribution to the correlation energy is: -0.1809539 a.u. The total correlation energy is -0.227307189206 a.u. Convergence information after 13 iterations: Largest element of residual vector : 0.69018384E-09. Largest element of DIIS residual : -0.40534683E-09. W(mnij) AB contribution = 0.0359800312 a.u. W(abef) AB contribution = 0.0391516780 a.u. W(mbej) AB contribution = -0.1026167774 a.u. After 14 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000000 0.0000000006 3 6 T2 AA 0.0000000000 0.0000000000 5 2 19 6 T2 AB 0.0000000000 0.0000000001 5 5 6 6 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0231766 a.u. The AB contribution to the correlation energy is: -0.1809539 a.u. The total correlation energy is -0.227307189236 a.u. Convergence information after 14 iterations: Largest element of residual vector : 0.57010038E-09. Largest element of DIIS residual : 0.35553027E-09. W(mnij) AB contribution = 0.0359800312 a.u. W(abef) AB contribution = 0.0391516780 a.u. W(mbej) AB contribution = -0.1026167775 a.u. After 15 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000000 0.0000000002 3 6 T2 AA 0.0000000000 0.0000000000 5 3 18 7 T2 AB 0.0000000000 0.0000000000 5 3 6 18 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0231766 a.u. The AB contribution to the correlation energy is: -0.1809539 a.u. The total correlation energy is -0.227307189242 a.u. Convergence information after 15 iterations: Largest element of residual vector : 0.16179201E-09. Largest element of DIIS residual : 0.50395383E-10. Largest T1 amplitudes for spin case AA: i a i a i a ----------------------------------------------------------------------------- [ 5 22 ] 0.00713 [ 3 6 ] 0.00710 [ 5 18 ]-0.00582 [ 5 20 ] 0.00527 [ 3 11 ]-0.00480 [ 2 8 ]-0.00426 [ 2 6 ]-0.00369 [ 3 7 ] 0.00309 [ 4 16 ]-0.00298 [ 3 9 ] 0.00290 [ 2 11 ] 0.00284 [ 4 15 ]-0.00282 [ 2 10 ] 0.00237 [ 5 19 ]-0.00199 [ 2 13 ] 0.00087 ----------------------------------------------------------------------------- Norm of T1AA vector ( 36 symmetry allowed elements): 0.0165174997. ----------------------------------------------------------------------------- Largest T2 amplitudes for spin case AB: _ _ _ _ _ _ i j a b i j a b i j a b ----------------------------------------------------------------------------- [ 4 4 15 15]-0.05125 [ 5 5 19 19]-0.03627 [ 3 3 8 8]-0.03476 [ 5 5 18 18]-0.03055 [ 4 3 15 8]-0.02854 [ 3 4 8 15]-0.02854 [ 5 5 7 7]-0.02788 [ 3 3 19 19]-0.02598 [ 5 4 20 15]-0.02330 [ 4 5 15 20]-0.02330 [ 5 5 20 20]-0.02275 [ 5 4 18 15]-0.02183 [ 4 5 15 18]-0.02183 [ 5 3 7 19] 0.02161 [ 3 5 19 7] 0.02161 ----------------------------------------------------------------------------- Norm of T2AB vector ( 2762 symmetry allowed elements): 0.2166282903. ----------------------------------------------------------------------------- W(mnij) AB contribution = 0.0359800312 a.u. W(abef) AB contribution = 0.0391516780 a.u. W(mbej) AB contribution = -0.1026167776 a.u. After 16 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000000 0.0000000000 3 6 T2 AA 0.0000000000 0.0000000000 5 4 18 15 T2 AB 0.0000000000 0.0000000000 5 3 6 18 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0231766 a.u. The AB contribution to the correlation energy is: -0.1809539 a.u. The total correlation energy is -0.227307189251 a.u. Convergence information after 16 iterations: Largest element of residual vector : 0.43776884E-10. Largest element of DIIS residual : 0.15366985E-10. W(mnij) AB contribution = 0.0359800313 a.u. W(abef) AB contribution = 0.0391516780 a.u. W(mbej) AB contribution = -0.1026167776 a.u. After 17 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000000 0.0000000000 3 6 T2 AA 0.0000000000 0.0000000000 5 4 18 15 T2 AB 0.0000000000 0.0000000000 5 5 6 6 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0231766 a.u. The AB contribution to the correlation energy is: -0.1809539 a.u. The total correlation energy is -0.227307189253 a.u. Convergence information after 17 iterations: Largest element of residual vector : 0.63745988E-11. Largest element of DIIS residual : 0.27099174E-11. W(mnij) AB contribution = 0.0359800313 a.u. W(abef) AB contribution = 0.0391516780 a.u. W(mbej) AB contribution = -0.1026167776 a.u. After 18 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000000 0.0000000000 5 18 T2 AA 0.0000000000 0.0000000000 5 3 19 6 T2 AB 0.0000000000 0.0000000000 5 5 6 6 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0231766 a.u. The AB contribution to the correlation energy is: -0.1809539 a.u. The total correlation energy is -0.227307189253 a.u. Convergence information after 18 iterations: Largest element of residual vector : 0.13749245E-11. Largest element of DIIS residual : -0.84467540E-12. W(mnij) AB contribution = 0.0359800313 a.u. W(abef) AB contribution = 0.0391516780 a.u. W(mbej) AB contribution = -0.1026167776 a.u. After 19 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000000 0.0000000000 3 6 T2 AA 0.0000000000 0.0000000000 5 3 18 6 T2 AB 0.0000000000 0.0000000000 3 3 6 6 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0231766 a.u. The AB contribution to the correlation energy is: -0.1809539 a.u. The total correlation energy is -0.227307189253 a.u. Convergence information after 19 iterations: Largest element of residual vector : 0.57958152E-12. Largest element of DIIS residual : 0.37237429E-12. Amplitude equations converged in 19iterations. The AA contribution to the correlation energy is: -0.0231766 a.u. The AB contribution to the correlation energy is: -0.1809539 a.u. The total correlation energy is -0.227307189253 a.u. The CC iterations have converged. Summary of iterative solution of CC equations ----------------------------------------------------------- Correlation Total Iteration Energy Energy ----------------------------------------------------------- 0 -0.217499218203 -76.231446749047 DIIS 1 -0.222758787633 -76.236706318477 DIIS 2 -0.226109352397 -76.240056883241 DIIS 3 -0.227009002489 -76.240956533333 DIIS 4 -0.227288281375 -76.241235812219 DIIS 5 -0.227305266065 -76.241252796910 DIIS 6 -0.227307704600 -76.241255235444 DIIS 7 -0.227307067749 -76.241254598594 DIIS 8 -0.227307246559 -76.241254777403 DIIS 9 -0.227307218498 -76.241254749343 DIIS 10 -0.227307194852 -76.241254725696 DIIS 11 -0.227307190078 -76.241254720922 DIIS 12 -0.227307189333 -76.241254720177 DIIS 13 -0.227307189206 -76.241254720050 DIIS 14 -0.227307189236 -76.241254720081 DIIS 15 -0.227307189242 -76.241254720087 DIIS 16 -0.227307189251 -76.241254720095 DIIS 17 -0.227307189253 -76.241254720097 DIIS 18 -0.227307189253 -76.241254720098 DIIS 19 -0.227307189253 -76.241254720098 DIIS ----------------------------------------------------------- A miracle has come to pass. The CC iterations have converged. @CHECKOUT-I, Total execution time : 0.1400 seconds. in runit xvcc 0 GETMEM: Allocated 24 MB of memory in. there are 1 more gradients @CHECKOUT-I, Total execution time : 0.0000 seconds. in runit xsymcor 0 JODA beginning optimization cycle # 4. 1 O 8 15.99491 2 H 1 1.00783 3 H 1 1.00783 Rotational constants (in cm-1): 9.4430355549 14.7777242856 26.1583351707 Rotational constants (in MHz): 283095.1236592961 443025.0907895685 784207.2696674989 @SYMMETRY-I, Point group has changed to C2v . There are 25 basis functions. in runit xjoda 0 One- and two-electron integrals over symmetry-adapted AOs are calculated. Spherical harmonics are used. Integrals less than 0.10E-13 are neglected. Basis function not normalized: Center (as ordered in MOL file): 1 Angular Momentum type : s Offset within angular momentum : 1 : 1.2653122098 Basis function not normalized: Center (as ordered in MOL file): 1 Angular Momentum type : p Offset within angular momentum : 1 : 1.4399227038 Basis function not normalized: Center (as ordered in MOL file): 2 Angular Momentum type : s Offset within angular momentum : 1 : 1.7013118403 Nuclear repulsion energy : 9.1505567554 a.u. required memory for a1 array 4002504 words required memory for a2 array 2008856 words GETMEM: Allocated 30 MB of memory in. @MOLECU-I, One electron integrals required 0.01000 seconds. @TWOEL-I, 3047 integrals of symmetry type I I I I @TWOEL-I, 5200 integrals of symmetry type I J I J @TWOEL-I, 3309 integrals of symmetry type I I J J @TWOEL-I, 1891 integrals of symmetry type I J K L @TWOEL-I, Total number of 2-e integrals 13447. @MOLECU-I, Two electron integrals required 0.06000 seconds. @CHECKOUT-I, Total execution time : 0.0800 seconds. in runit xvmol 0 GETMEM: Allocated 24 MB of memory in. @CHECKOUT-I, Total execution time : 0.0100 seconds. in runit xvmol2ja 0 There are 25 functions in the AO basis. There are 4 irreducible representations. Irrep # of functions 1 12 2 4 3 7 4 2 Parameters for SCF calculation: SCF reference function: RHF Maximum number of iterations: 150 Full symmetry point group: C2v Computational point group: C2v Initial density matrix: MOREAD SCF convergence tolerance: 10**(-12) DIIS convergence acceleration: ON Latest start for DIIS: 8 DIIS order: 6 Memory information: 73338 words required. Fock matrices are constructed from AO integral file. GETMEM: Allocated 0 MB of memory in. Initialization and symmetry analysis required 0.000 seconds. @INITGES-I, Occupancies from core Hamiltonian: Alpha population by irrep: 3 1 1 0 Beta population by irrep: 3 1 1 0 -------------------------------------------------------------------- Iteration Total Energy Largest Density Difference -------------------------------------------------------------------- processed 3047 ao basis integrals from 6 buffers. processed 3309 ao basis integrals from 6 buffers. processed 5200 ao basis integrals from 9 buffers. 0 9.1505567554 0.0000000000D+00 current occupation vector 3 1 1 0 3 1 1 0 processed 3047 ao basis integrals from 6 buffers. processed 3309 ao basis integrals from 6 buffers. processed 5200 ao basis integrals from 9 buffers. 1 -67.9429017762 0.2682630075D+01 largest error matrix element: -0.3960838177D+01 norm of error vector: 0.1041587071D+02 current occupation vector 3 1 1 0 3 1 1 0 processed 3047 ao basis integrals from 6 buffers. processed 3309 ao basis integrals from 6 buffers. processed 5200 ao basis integrals from 9 buffers. 2 -69.7239789690 0.5508750362D+01 largest error matrix element: -0.1522625496D+01 norm of error vector: 0.5261278904D+01 current occupation vector 3 0 2 0 3 0 2 0 processed 3047 ao basis integrals from 6 buffers. processed 3309 ao basis integrals from 6 buffers. processed 5200 ao basis integrals from 9 buffers. 3 -73.1577661983 0.5504001781D+01 largest error matrix element: -0.1420552208D+01 norm of error vector: 0.5240802200D+01 current occupation vector 3 1 1 0 3 1 1 0 processed 3047 ao basis integrals from 6 buffers. processed 3309 ao basis integrals from 6 buffers. processed 5200 ao basis integrals from 9 buffers. 4 -73.3654063672 0.3014452359D+01 largest error matrix element: 0.1134927888D+01 norm of error vector: 0.3962502954D+01 current occupation vector 4 0 1 0 4 0 1 0 processed 3047 ao basis integrals from 6 buffers. processed 3309 ao basis integrals from 6 buffers. processed 5200 ao basis integrals from 9 buffers. 5 -74.6276171494 0.2901652867D+01 largest error matrix element: -0.1148595005D+01 norm of error vector: 0.3904967604D+01 current occupation vector 3 1 1 0 3 1 1 0 processed 3047 ao basis integrals from 6 buffers. processed 3309 ao basis integrals from 6 buffers. processed 5200 ao basis integrals from 9 buffers. 6 -75.4848565104 0.1093218494D+01 largest error matrix element: 0.7897004150D+00 norm of error vector: 0.2412634633D+01 current occupation vector 3 1 1 0 3 1 1 0 processed 3047 ao basis integrals from 6 buffers. processed 3309 ao basis integrals from 6 buffers. processed 5200 ao basis integrals from 9 buffers. 7 -75.8250864568 0.5973677905D+00 largest error matrix element: -0.4627106243D+00 norm of error vector: 0.1548361842D+01 current occupation vector 3 1 1 0 3 1 1 0 processed 3047 ao basis integrals from 6 buffers. processed 3309 ao basis integrals from 6 buffers. processed 5200 ao basis integrals from 9 buffers. 8 -75.9480828622 0.3788732393D+00 largest error matrix element: 0.2900637382D+00 norm of error vector: 0.8884578232D+00 current occupation vector 3 1 1 0 3 1 1 0 processed 3047 ao basis integrals from 6 buffers. processed 3309 ao basis integrals from 6 buffers. processed 5200 ao basis integrals from 9 buffers. 9 -76.0140334184 0.1391303765D+00 largest error matrix element: 0.2232215788D-02 norm of error vector: 0.6766464865D-02 current occupation vector 3 1 1 0 3 1 1 0 processed 3047 ao basis integrals from 6 buffers. processed 3309 ao basis integrals from 6 buffers. processed 5200 ao basis integrals from 9 buffers. 10 -76.0140440573 0.2207736484D-02 largest error matrix element: 0.1170737595D-02 norm of error vector: 0.2827659572D-02 current occupation vector 3 1 1 0 3 1 1 0 processed 3047 ao basis integrals from 6 buffers. processed 3309 ao basis integrals from 6 buffers. processed 5200 ao basis integrals from 9 buffers. 11 -76.0140454649 0.9195245193D-03 largest error matrix element: 0.1226769770D-03 norm of error vector: 0.3336221643D-03 current occupation vector 3 1 1 0 3 1 1 0 processed 3047 ao basis integrals from 6 buffers. processed 3309 ao basis integrals from 6 buffers. processed 5200 ao basis integrals from 9 buffers. 12 -76.0140454993 0.1479075274D-03 largest error matrix element: 0.1791713039D-04 norm of error vector: 0.4440627744D-04 current occupation vector 3 1 1 0 3 1 1 0 processed 3047 ao basis integrals from 6 buffers. processed 3309 ao basis integrals from 6 buffers. processed 5200 ao basis integrals from 9 buffers. 13 -76.0140454997 0.1774662010D-04 largest error matrix element: -0.2596783187D-05 norm of error vector: 0.6788032617D-05 current occupation vector 3 1 1 0 3 1 1 0 processed 3047 ao basis integrals from 6 buffers. processed 3309 ao basis integrals from 6 buffers. processed 5200 ao basis integrals from 9 buffers. 14 -76.0140454997 0.2844224653D-05 largest error matrix element: -0.4939336312D-06 norm of error vector: 0.1202456790D-05 current occupation vector 3 1 1 0 3 1 1 0 processed 3047 ao basis integrals from 6 buffers. processed 3309 ao basis integrals from 6 buffers. processed 5200 ao basis integrals from 9 buffers. 15 -76.0140454997 0.5112427551D-06 largest error matrix element: -0.1046694270D-06 norm of error vector: 0.3229397294D-06 current occupation vector 3 1 1 0 3 1 1 0 processed 3047 ao basis integrals from 6 buffers. processed 3309 ao basis integrals from 6 buffers. processed 5200 ao basis integrals from 9 buffers. 16 -76.0140454997 0.1055561575D-06 largest error matrix element: 0.1836322987D-07 norm of error vector: 0.6291761300D-07 current occupation vector 3 1 1 0 3 1 1 0 processed 3047 ao basis integrals from 6 buffers. processed 3309 ao basis integrals from 6 buffers. processed 5200 ao basis integrals from 9 buffers. 17 -76.0140454997 0.3039948193D-07 largest error matrix element: 0.3283208821D-08 norm of error vector: 0.1105649846D-07 current occupation vector 3 1 1 0 3 1 1 0 processed 3047 ao basis integrals from 6 buffers. processed 3309 ao basis integrals from 6 buffers. processed 5200 ao basis integrals from 9 buffers. 18 -76.0140454997 0.3908003698D-08 largest error matrix element: 0.1710392958D-08 norm of error vector: 0.4873705730D-08 current occupation vector 3 1 1 0 3 1 1 0 processed 3047 ao basis integrals from 6 buffers. processed 3309 ao basis integrals from 6 buffers. processed 5200 ao basis integrals from 9 buffers. 19 -76.0140454997 0.1263070093D-08 largest error matrix element: -0.1758747602D-09 norm of error vector: 0.4636878774D-09 current occupation vector 3 1 1 0 3 1 1 0 processed 3047 ao basis integrals from 6 buffers. processed 3309 ao basis integrals from 6 buffers. processed 5200 ao basis integrals from 9 buffers. 20 -76.0140454997 0.1445008002D-09 largest error matrix element: 0.3215197606D-10 norm of error vector: 0.1105814781D-09 current occupation vector 3 1 1 0 3 1 1 0 processed 3047 ao basis integrals from 6 buffers. processed 3309 ao basis integrals from 6 buffers. processed 5200 ao basis integrals from 9 buffers. 21 -76.0140454997 0.3975231255D-10 largest error matrix element: 0.8887797175D-11 norm of error vector: 0.2180096792D-10 current occupation vector 3 1 1 0 3 1 1 0 processed 3047 ao basis integrals from 6 buffers. processed 3309 ao basis integrals from 6 buffers. processed 5200 ao basis integrals from 9 buffers. 22 -76.0140454997 0.9349965246D-11 largest error matrix element: -0.1761108432D-11 norm of error vector: 0.3510716684D-11 current occupation vector 3 1 1 0 3 1 1 0 processed 3047 ao basis integrals from 6 buffers. processed 3309 ao basis integrals from 6 buffers. processed 5200 ao basis integrals from 9 buffers. 23 -76.0140454997 0.1781907955D-11 largest error matrix element: 0.2496136608D-12 norm of error vector: 0.5789049046D-12 current occupation vector 3 1 1 0 3 1 1 0 SCF has converged. processed 3047 ao basis integrals from 6 buffers. processed 3309 ao basis integrals from 6 buffers. processed 5200 ao basis integrals from 9 buffers. E(SCF)= -76.0140454997 0.2486899575D-12 Eigenvector printing suppressed. @PUTMOS-I, Writing converged MOs to NEWMOS. @PUTMOS-I, Symmetry 1 Full 3 Partial 0 @PUTMOS-I, Symmetry 2 Full 1 Partial 0 @PUTMOS-I, Symmetry 3 Full 1 Partial 3 @PUTMOS-I, Symmetry 4 Full 0 Partial 2 @PUTMOS-I, NEWMOS already exists and will be deleted. @PRJDEN-I, Analyzing reference function density. Trace of projected alpha density matrix = 1.000000000 Alpha part of wavefunction is symmetric. ORBITAL EIGENVALUES (ALPHA) (1H = 27.2116089 eV) MO # E(hartree) E(eV) FULLSYM COMPSYM ---- -------------------- -------------------- ------- --------- 1 1 -20.5529777517 -559.2795920370 A1 A1 (1) 2 2 -1.3320826258 -36.2481114180 A1 A1 (1) 3 17 -0.6935062346 -18.8714204174 B2 B2 (3) 4 3 -0.5686941458 -15.4750826723 A1 A1 (1) 5 13 -0.4934744672 -13.4282341957 B1 B1 (2) +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ 6 4 0.1912544278 5.2043406875 A1 A1 (1) 7 18 0.2561696489 6.9707882934 B2 B2 (3) 8 19 0.7870312031 21.4163852800 B2 B2 (3) 9 5 0.8762451658 23.8440407415 A1 A1 (1) 10 6 1.1731074055 31.9221399002 A1 A1 (1) 11 14 1.2026786969 32.7268223156 B1 B1 (2) 12 20 1.2713651758 34.5958919156 B2 B2 (3) 13 7 1.5533957009 42.2703962597 A1 A1 (1) 14 24 1.6038881918 43.6443781723 A2 A2 (4) 15 15 1.8003654758 48.9908411797 B1 B1 (2) 16 8 2.0336191954 55.3380501697 A1 A1 (1) 17 21 2.0674305946 56.2581127413 B2 B2 (3) 18 22 2.5505216361 69.4037972196 B2 B2 (3) 19 9 2.6099637164 71.0213118587 A1 A1 (1) 20 16 3.3361913904 90.7831352872 B1 B1 (2) 21 25 3.3780736738 91.9228196012 A2 A2 (4) 22 10 3.5743037941 97.2625568882 A1 A1 (1) 23 11 3.9414235215 107.2524753228 A1 A1 (1) 24 23 4.2409092747 115.4019645079 B2 B2 (3) 25 12 26.0914091938 709.9892222860 A1 A1 (1) VSCF finished. @CHECKOUT-I, Total execution time : 0.0400 seconds. in runit xvscf 0 GETMEM: Allocated 24 MB of memory in. Full RHF integral transformation Transformation of IIII integrals : 1 pass through the AO integral file was required. 3047 AO integrals were read. 3548 MO integrals were written to HF2. Transformation of IIJJ integrals : 1 pass through the AO integral file was required. 3309 AO integrals were read. 3592 MO integrals were written to HF2. Transformation of IJIJ integrals : 1 pass through the AO integral file was required. 5200 AO integrals were read. 5593 MO integrals were written to HF2. Transformation of IJKL integrals : 1 pass through the AO integral file was required. 1891 AO integrals were read. 2016 MO integrals were written to HF2. Summary of active molecular orbitals: ------------------------------------------------------------------------ Index Eigenvalue Symmetry Index Eigenvalue Symmetry ------------------------------------------------------------------------ 1 -20.5529778 1 14 26.0914092 1 2 -1.3320826 1 15 1.2026787 2 3 -0.5686941 1 16 1.8003655 2 4 -0.4934745 2 17 3.3361914 2 5 -0.6935062 3 18 0.2561696 3 6 0.1912544 1 19 0.7870312 3 7 0.8762452 1 20 1.2713652 3 8 1.1731074 1 21 2.0674306 3 9 1.5533957 1 22 2.5505216 3 10 2.0336192 1 23 4.2409093 3 11 2.6099637 1 24 1.6038882 4 12 3.5743038 1 25 3.3780737 4 13 3.9414235 1 ------------------------------------------------------------------------ @CHECKOUT-I, Total execution time : 0.0100 seconds. in runit xvtran 0 GETMEM: Allocated 24 MB of memory in. Processing integrals for CCSD calculation. @GMOIAA-I, Processing MO integrals for spin case AA. @GMOIAA-I, Generation of integral list completed. TYPE NUMBER ---- -------- PPPP 6126 PPPH 5760 PPHH 1431 PHPH 933 PHHH 450 HHHH 49 TOTAL 14749 compressed abcd list will be used compressed abcd list will be used @FORMT2-I, Second-order MBPT correlation energies: ---------------------------------------------- E(SCF) = -76.014045499717 a.u. E2(AA) = -0.026020921017 a.u. E2(AB) = -0.165357326083 a.u. E2(TOT) = -0.217399168117 a.u. Total MBPT(2) energy = -76.231444667834 a.u. ---------------------------------------------- Largest T2 amplitudes for spin case AB: _ _ _ _ _ _ i j a b i j a b i j a b ----------------------------------------------------------------------------- [ 4 4 15 15]-0.04707 [ 3 3 8 8]-0.03227 [ 5 5 19 19]-0.03023 [ 4 3 15 8]-0.02927 [ 3 4 8 15]-0.02927 [ 5 5 18 18]-0.02709 [ 5 4 20 15]-0.02382 [ 4 5 15 20]-0.02382 [ 5 4 18 15]-0.02317 [ 4 5 15 18]-0.02317 [ 5 5 7 7]-0.02315 [ 5 5 20 20]-0.02212 [ 3 3 19 19]-0.02199 [ 5 3 18 8]-0.01876 [ 3 5 8 18]-0.01876 ----------------------------------------------------------------------------- Norm of T2AB vector ( 2762 symmetry allowed elements): 0.1942103851. ----------------------------------------------------------------------------- @CHECKOUT-I, Total execution time : 0.0100 seconds. in runit xintprc 0 GETMEM: Allocated 24 MB of memory in. CCSD energy will be calculated. Correlation energies computed from initial T amplitudes: Initial T amplitudes: Largest T2 amplitudes for spin case AB: _ _ _ _ _ _ i j a b i j a b i j a b ----------------------------------------------------------------------------- [ 4 4 15 15]-0.04707 [ 3 3 8 8]-0.03227 [ 5 5 19 19]-0.03023 [ 4 3 15 8]-0.02927 [ 3 4 8 15]-0.02927 [ 5 5 18 18]-0.02709 [ 5 4 20 15]-0.02382 [ 4 5 15 20]-0.02382 [ 5 4 18 15]-0.02317 [ 4 5 15 18]-0.02317 [ 5 5 7 7]-0.02315 [ 5 5 20 20]-0.02212 [ 3 3 19 19]-0.02199 [ 5 3 18 8]-0.01876 [ 3 5 8 18]-0.01876 ----------------------------------------------------------------------------- Norm of T2AB vector ( 2762 symmetry allowed elements): 0.1942103851. ----------------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0260209 a.u. The AB contribution to the correlation energy is: -0.1653573 a.u. The total correlation energy is -0.217399168117 a.u. W(mnij) AB contribution = 0.0285645756 a.u. W(abef) AB contribution = 0.0311481123 a.u. W(mbej) AB contribution = -0.0753397864 a.u. After 1 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0003461398 0.0058639459 5 22 T2 AA 0.0000207879 0.0034363573 5 4 18 15 T2 AB 0.0000084624-0.0036844352 5 5 19 19 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0239248 a.u. The AB contribution to the correlation energy is: -0.1748262 a.u. The total correlation energy is -0.222675784734 a.u. Convergence information after 1 iterations: Largest element of residual vector : 0.58639459E-02. Largest element of DIIS residual : 0.58639459E-02. W(mnij) AB contribution = 0.0325669075 a.u. W(abef) AB contribution = 0.0355639071 a.u. W(mbej) AB contribution = -0.0909990141 a.u. After 2 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000662307-0.0008770083 2 6 T2 AA 0.0000034502 0.0005367414 4 3 15 8 T2 AB 0.0000033197-0.0018409151 5 5 18 18 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0235383 a.u. The AB contribution to the correlation energy is: -0.1789389 a.u. The total correlation energy is -0.226015576368 a.u. Convergence information after 2 iterations: Largest element of residual vector : -0.18409151E-02. Largest element of DIIS residual : -0.21789877E-02. W(mnij) AB contribution = 0.0352823125 a.u. W(abef) AB contribution = 0.0384151974 a.u. W(mbej) AB contribution = -0.1000691999 a.u. After 3 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000328801 0.0008199625 3 6 T2 AA 0.0000015856 0.0002808039 5 4 18 15 T2 AB 0.0000007565-0.0003595856 5 5 19 18 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0232696 a.u. The AB contribution to the correlation energy is: -0.1803738 a.u. The total correlation energy is -0.226913007963 a.u. Convergence information after 3 iterations: Largest element of residual vector : 0.81996245E-03. Largest element of DIIS residual : 0.70484630E-03. W(mnij) AB contribution = 0.0358535385 a.u. W(abef) AB contribution = 0.0390078798 a.u. W(mbej) AB contribution = -0.1021876577 a.u. After 4 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000061885 0.0001618149 3 6 T2 AA 0.0000002372-0.0000359105 5 3 18 7 T2 AB 0.0000001797-0.0001322319 5 5 18 18 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0231914 a.u. The AB contribution to the correlation energy is: -0.1808074 a.u. The total correlation energy is -0.227190178025 a.u. Convergence information after 4 iterations: Largest element of residual vector : 0.16181491E-03. Largest element of DIIS residual : 0.93462271E-04. W(mnij) AB contribution = 0.0359231428 a.u. W(abef) AB contribution = 0.0390746786 a.u. W(mbej) AB contribution = -0.1024242046 a.u. After 5 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000033566 0.0001146549 3 6 T2 AA 0.0000000509-0.0000104534 5 3 18 7 T2 AB 0.0000000374 0.0000226835 5 5 6 6 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0231776 a.u. The AB contribution to the correlation energy is: -0.1808518 a.u. The total correlation energy is -0.227207057672 a.u. Convergence information after 5 iterations: Largest element of residual vector : 0.11465486E-03. Largest element of DIIS residual : 0.77148272E-04. Largest T1 amplitudes for spin case AA: i a i a i a ----------------------------------------------------------------------------- [ 5 22 ] 0.00711 [ 3 6 ] 0.00695 [ 5 18 ]-0.00583 [ 5 20 ] 0.00522 [ 3 11 ]-0.00478 [ 2 8 ]-0.00425 [ 2 6 ]-0.00374 [ 3 7 ] 0.00305 [ 4 16 ]-0.00297 [ 3 9 ] 0.00290 [ 2 11 ] 0.00283 [ 4 15 ]-0.00281 [ 2 10 ] 0.00236 [ 5 19 ]-0.00198 [ 2 13 ] 0.00087 ----------------------------------------------------------------------------- Norm of T1AA vector ( 36 symmetry allowed elements): 0.0164215086. ----------------------------------------------------------------------------- Largest T2 amplitudes for spin case AB: _ _ _ _ _ _ i j a b i j a b i j a b ----------------------------------------------------------------------------- [ 4 4 15 15]-0.05125 [ 5 5 19 19]-0.03624 [ 3 3 8 8]-0.03484 [ 5 5 18 18]-0.03038 [ 4 3 15 8]-0.02858 [ 3 4 8 15]-0.02858 [ 5 5 7 7]-0.02794 [ 3 3 19 19]-0.02596 [ 5 4 20 15]-0.02329 [ 4 5 15 20]-0.02329 [ 5 5 20 20]-0.02274 [ 5 4 18 15]-0.02179 [ 4 5 15 18]-0.02179 [ 5 3 7 19] 0.02159 [ 3 5 19 7] 0.02159 ----------------------------------------------------------------------------- Norm of T2AB vector ( 2762 symmetry allowed elements): 0.2164253088. ----------------------------------------------------------------------------- W(mnij) AB contribution = 0.0359330778 a.u. W(abef) AB contribution = 0.0390855708 a.u. W(mbej) AB contribution = -0.1024603450 a.u. After 6 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000011862 0.0000397367 3 6 T2 AA 0.0000000133-0.0000026543 5 3 18 7 T2 AB 0.0000000117 0.0000087940 5 5 6 6 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0231753 a.u. The AB contribution to the correlation energy is: -0.1808590 a.u. The total correlation energy is -0.227209475884 a.u. Convergence information after 6 iterations: Largest element of residual vector : 0.39736688E-04. Largest element of DIIS residual : 0.16866752E-04. W(mnij) AB contribution = 0.0359297911 a.u. W(abef) AB contribution = 0.0390823886 a.u. W(mbej) AB contribution = -0.1024492234 a.u. After 7 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000004353 0.0000149735 3 6 T2 AA 0.0000000049 0.0000010269 4 3 15 6 T2 AB 0.0000000026-0.0000016813 3 3 6 6 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0231757 a.u. The AB contribution to the correlation energy is: -0.1808575 a.u. The total correlation energy is -0.227208846294 a.u. Convergence information after 7 iterations: Largest element of residual vector : 0.14973549E-04. Largest element of DIIS residual : 0.39654679E-05. W(mnij) AB contribution = 0.0359305722 a.u. W(abef) AB contribution = 0.0390832980 a.u. W(mbej) AB contribution = -0.1024515782 a.u. After 8 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000631 0.0000021289 3 6 T2 AA 0.0000000019 0.0000004855 5 3 18 6 T2 AB 0.0000000011 0.0000010640 5 5 18 18 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0231757 a.u. The AB contribution to the correlation energy is: -0.1808576 a.u. The total correlation energy is -0.227209023070 a.u. Convergence information after 8 iterations: Largest element of residual vector : 0.21288925E-05. Largest element of DIIS residual : 0.72366915E-06. W(mnij) AB contribution = 0.0359302647 a.u. W(abef) AB contribution = 0.0390829758 a.u. W(mbej) AB contribution = -0.1024505205 a.u. After 9 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000115 0.0000003749 3 6 T2 AA 0.0000000005 0.0000001140 5 3 18 6 T2 AB 0.0000000003-0.0000002486 5 5 6 6 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0231758 a.u. The AB contribution to the correlation energy is: -0.1808574 a.u. The total correlation energy is -0.227208994933 a.u. Convergence information after 9 iterations: Largest element of residual vector : 0.37492329E-06. Largest element of DIIS residual : -0.15684728E-06. W(mnij) AB contribution = 0.0359302452 a.u. W(abef) AB contribution = 0.0390829541 a.u. W(mbej) AB contribution = -0.1024504171 a.u. After 10 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000024 0.0000000687 3 6 T2 AA 0.0000000001 0.0000000248 5 3 19 6 T2 AB 0.0000000001 0.0000000516 5 5 18 18 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0231758 a.u. The AB contribution to the correlation energy is: -0.1808574 a.u. The total correlation energy is -0.227208971457 a.u. Convergence information after 10 iterations: Largest element of residual vector : 0.68715464E-07. Largest element of DIIS residual : -0.49895977E-07. Largest T1 amplitudes for spin case AA: i a i a i a ----------------------------------------------------------------------------- [ 5 22 ] 0.00711 [ 3 6 ] 0.00705 [ 5 18 ]-0.00582 [ 5 20 ] 0.00523 [ 3 11 ]-0.00477 [ 2 8 ]-0.00425 [ 2 6 ]-0.00372 [ 3 7 ] 0.00306 [ 4 16 ]-0.00297 [ 3 9 ] 0.00290 [ 2 11 ] 0.00283 [ 4 15 ]-0.00280 [ 2 10 ] 0.00236 [ 5 19 ]-0.00197 [ 2 13 ] 0.00087 ----------------------------------------------------------------------------- Norm of T1AA vector ( 36 symmetry allowed elements): 0.0164556994. ----------------------------------------------------------------------------- Largest T2 amplitudes for spin case AB: _ _ _ _ _ _ i j a b i j a b i j a b ----------------------------------------------------------------------------- [ 4 4 15 15]-0.05124 [ 5 5 19 19]-0.03624 [ 3 3 8 8]-0.03483 [ 5 5 18 18]-0.03038 [ 4 3 15 8]-0.02857 [ 3 4 8 15]-0.02857 [ 5 5 7 7]-0.02793 [ 3 3 19 19]-0.02596 [ 5 4 20 15]-0.02329 [ 4 5 15 20]-0.02329 [ 5 5 20 20]-0.02274 [ 5 4 18 15]-0.02179 [ 4 5 15 18]-0.02179 [ 5 3 7 19] 0.02159 [ 3 5 19 7] 0.02159 ----------------------------------------------------------------------------- Norm of T2AB vector ( 2762 symmetry allowed elements): 0.2164180501. ----------------------------------------------------------------------------- W(mnij) AB contribution = 0.0359302214 a.u. W(abef) AB contribution = 0.0390829305 a.u. W(mbej) AB contribution = -0.1024503401 a.u. After 11 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000005-0.0000000113 3 6 T2 AA 0.0000000000 0.0000000033 5 3 18 6 T2 AB 0.0000000000-0.0000000103 3 3 18 18 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0231758 a.u. The AB contribution to the correlation energy is: -0.1808574 a.u. The total correlation energy is -0.227208966691 a.u. Convergence information after 11 iterations: Largest element of residual vector : -0.11285277E-07. Largest element of DIIS residual : -0.92170671E-08. W(mnij) AB contribution = 0.0359302219 a.u. W(abef) AB contribution = 0.0390829310 a.u. W(mbej) AB contribution = -0.1024503402 a.u. After 12 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000002 0.0000000037 3 6 T2 AA 0.0000000000 0.0000000007 5 3 18 6 T2 AB 0.0000000000 0.0000000030 3 3 6 6 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0231758 a.u. The AB contribution to the correlation energy is: -0.1808574 a.u. The total correlation energy is -0.227208965953 a.u. Convergence information after 12 iterations: Largest element of residual vector : 0.36602957E-08. Largest element of DIIS residual : 0.24202022E-08. W(mnij) AB contribution = 0.0359302213 a.u. W(abef) AB contribution = 0.0390829305 a.u. W(mbej) AB contribution = -0.1024503383 a.u. After 13 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000000 0.0000000007 3 6 T2 AA 0.0000000000 0.0000000001 3 2 8 6 T2 AB 0.0000000000-0.0000000006 3 3 18 18 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0231758 a.u. The AB contribution to the correlation energy is: -0.1808574 a.u. The total correlation energy is -0.227208965829 a.u. Convergence information after 13 iterations: Largest element of residual vector : 0.67776070E-09. Largest element of DIIS residual : -0.40299934E-09. W(mnij) AB contribution = 0.0359302213 a.u. W(abef) AB contribution = 0.0390829305 a.u. W(mbej) AB contribution = -0.1024503384 a.u. After 14 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000000 0.0000000006 3 6 T2 AA 0.0000000000 0.0000000000 5 2 19 6 T2 AB 0.0000000000 0.0000000001 5 5 6 6 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0231758 a.u. The AB contribution to the correlation energy is: -0.1808574 a.u. The total correlation energy is -0.227208965859 a.u. Convergence information after 14 iterations: Largest element of residual vector : 0.56235080E-09. Largest element of DIIS residual : 0.35194016E-09. W(mnij) AB contribution = 0.0359302214 a.u. W(abef) AB contribution = 0.0390829305 a.u. W(mbej) AB contribution = -0.1024503385 a.u. After 15 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000000 0.0000000002 3 6 T2 AA 0.0000000000 0.0000000000 5 3 18 7 T2 AB 0.0000000000 0.0000000000 5 3 6 18 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0231758 a.u. The AB contribution to the correlation energy is: -0.1808574 a.u. The total correlation energy is -0.227208965865 a.u. Convergence information after 15 iterations: Largest element of residual vector : 0.15965398E-09. Largest element of DIIS residual : 0.49863153E-10. Largest T1 amplitudes for spin case AA: i a i a i a ----------------------------------------------------------------------------- [ 5 22 ] 0.00711 [ 3 6 ] 0.00705 [ 5 18 ]-0.00582 [ 5 20 ] 0.00523 [ 3 11 ]-0.00477 [ 2 8 ]-0.00425 [ 2 6 ]-0.00372 [ 3 7 ] 0.00306 [ 4 16 ]-0.00297 [ 3 9 ] 0.00290 [ 2 11 ] 0.00283 [ 4 15 ]-0.00280 [ 2 10 ] 0.00236 [ 5 19 ]-0.00197 [ 2 13 ] 0.00087 ----------------------------------------------------------------------------- Norm of T1AA vector ( 36 symmetry allowed elements): 0.0164556891. ----------------------------------------------------------------------------- Largest T2 amplitudes for spin case AB: _ _ _ _ _ _ i j a b i j a b i j a b ----------------------------------------------------------------------------- [ 4 4 15 15]-0.05124 [ 5 5 19 19]-0.03624 [ 3 3 8 8]-0.03483 [ 5 5 18 18]-0.03038 [ 4 3 15 8]-0.02857 [ 3 4 8 15]-0.02857 [ 5 5 7 7]-0.02793 [ 3 3 19 19]-0.02596 [ 5 4 20 15]-0.02329 [ 4 5 15 20]-0.02329 [ 5 5 20 20]-0.02274 [ 5 4 18 15]-0.02179 [ 4 5 15 18]-0.02179 [ 5 3 7 19] 0.02159 [ 3 5 19 7] 0.02159 ----------------------------------------------------------------------------- Norm of T2AB vector ( 2762 symmetry allowed elements): 0.2164180498. ----------------------------------------------------------------------------- W(mnij) AB contribution = 0.0359302214 a.u. W(abef) AB contribution = 0.0390829306 a.u. W(mbej) AB contribution = -0.1024503385 a.u. After 16 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000000 0.0000000000 3 6 T2 AA 0.0000000000 0.0000000000 5 4 18 15 T2 AB 0.0000000000 0.0000000000 5 3 6 18 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0231758 a.u. The AB contribution to the correlation energy is: -0.1808574 a.u. The total correlation energy is -0.227208965874 a.u. Convergence information after 16 iterations: Largest element of residual vector : 0.43401035E-10. Largest element of DIIS residual : 0.15271707E-10. W(mnij) AB contribution = 0.0359302214 a.u. W(abef) AB contribution = 0.0390829306 a.u. W(mbej) AB contribution = -0.1024503386 a.u. After 17 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000000 0.0000000000 3 6 T2 AA 0.0000000000 0.0000000000 5 4 18 15 T2 AB 0.0000000000 0.0000000000 5 5 6 6 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0231758 a.u. The AB contribution to the correlation energy is: -0.1808574 a.u. The total correlation energy is -0.227208965876 a.u. Convergence information after 17 iterations: Largest element of residual vector : 0.63544751E-11. Largest element of DIIS residual : 0.26884770E-11. W(mnij) AB contribution = 0.0359302214 a.u. W(abef) AB contribution = 0.0390829306 a.u. W(mbej) AB contribution = -0.1024503386 a.u. After 18 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000000 0.0000000000 5 18 T2 AA 0.0000000000 0.0000000000 5 3 19 6 T2 AB 0.0000000000 0.0000000000 5 5 6 6 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0231758 a.u. The AB contribution to the correlation energy is: -0.1808574 a.u. The total correlation energy is -0.227208965876 a.u. Convergence information after 18 iterations: Largest element of residual vector : 0.13668728E-11. Largest element of DIIS residual : -0.83721385E-12. W(mnij) AB contribution = 0.0359302214 a.u. W(abef) AB contribution = 0.0390829306 a.u. W(mbej) AB contribution = -0.1024503386 a.u. After 19 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000000 0.0000000000 3 6 T2 AA 0.0000000000 0.0000000000 5 3 18 6 T2 AB 0.0000000000 0.0000000000 3 3 6 6 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0231758 a.u. The AB contribution to the correlation energy is: -0.1808574 a.u. The total correlation energy is -0.227208965876 a.u. Convergence information after 19 iterations: Largest element of residual vector : 0.57628902E-12. Largest element of DIIS residual : 0.36908069E-12. Amplitude equations converged in 19iterations. The AA contribution to the correlation energy is: -0.0231758 a.u. The AB contribution to the correlation energy is: -0.1808574 a.u. The total correlation energy is -0.227208965876 a.u. The CC iterations have converged. Summary of iterative solution of CC equations ----------------------------------------------------------- Correlation Total Iteration Energy Energy ----------------------------------------------------------- 0 -0.217399168117 -76.231444667834 DIIS 1 -0.222675784734 -76.236721284451 DIIS 2 -0.226015576368 -76.240061076085 DIIS 3 -0.226913007963 -76.240958507680 DIIS 4 -0.227190178025 -76.241235677742 DIIS 5 -0.227207057672 -76.241252557389 DIIS 6 -0.227209475884 -76.241254975601 DIIS 7 -0.227208846294 -76.241254346011 DIIS 8 -0.227209023070 -76.241254522787 DIIS 9 -0.227208994933 -76.241254494649 DIIS 10 -0.227208971457 -76.241254471174 DIIS 11 -0.227208966691 -76.241254466408 DIIS 12 -0.227208965953 -76.241254465670 DIIS 13 -0.227208965829 -76.241254465546 DIIS 14 -0.227208965859 -76.241254465576 DIIS 15 -0.227208965865 -76.241254465582 DIIS 16 -0.227208965874 -76.241254465591 DIIS 17 -0.227208965876 -76.241254465592 DIIS 18 -0.227208965876 -76.241254465593 DIIS 19 -0.227208965876 -76.241254465593 DIIS ----------------------------------------------------------- A miracle has come to pass. The CC iterations have converged. @CHECKOUT-I, Total execution time : 0.1300 seconds. in runit xvcc 0 GETMEM: Allocated 24 MB of memory in. there are 1 more gradients @CHECKOUT-I, Total execution time : 0.0100 seconds. in runit xsymcor 0 JODA beginning optimization cycle # 4. 1 O 8 15.99491 2 H 1 1.00783 3 H 1 1.00783 Rotational constants (in cm-1): 9.4467313372 14.8144010990 26.0723318150 Rotational constants (in MHz): 283205.9204407566 444124.6341481894 781628.9535661541 @SYMMETRY-I, Point group has changed to C2v . There are 25 basis functions. in runit xjoda 0 One- and two-electron integrals over symmetry-adapted AOs are calculated. Spherical harmonics are used. Integrals less than 0.10E-13 are neglected. Basis function not normalized: Center (as ordered in MOL file): 1 Angular Momentum type : s Offset within angular momentum : 1 : 1.2653122098 Basis function not normalized: Center (as ordered in MOL file): 1 Angular Momentum type : p Offset within angular momentum : 1 : 1.4399227038 Basis function not normalized: Center (as ordered in MOL file): 2 Angular Momentum type : s Offset within angular momentum : 1 : 1.7013118403 Nuclear repulsion energy : 9.1520079205 a.u. required memory for a1 array 4002504 words required memory for a2 array 2008856 words GETMEM: Allocated 30 MB of memory in. @MOLECU-I, One electron integrals required 0.00000 seconds. @TWOEL-I, 3047 integrals of symmetry type I I I I @TWOEL-I, 5200 integrals of symmetry type I J I J @TWOEL-I, 3309 integrals of symmetry type I I J J @TWOEL-I, 1891 integrals of symmetry type I J K L @TWOEL-I, Total number of 2-e integrals 13447. @MOLECU-I, Two electron integrals required 0.07000 seconds. @CHECKOUT-I, Total execution time : 0.0800 seconds. in runit xvmol 0 GETMEM: Allocated 24 MB of memory in. @CHECKOUT-I, Total execution time : 0.0100 seconds. in runit xvmol2ja 0 There are 25 functions in the AO basis. There are 4 irreducible representations. Irrep # of functions 1 12 2 4 3 7 4 2 Parameters for SCF calculation: SCF reference function: RHF Maximum number of iterations: 150 Full symmetry point group: C2v Computational point group: C2v Initial density matrix: MOREAD SCF convergence tolerance: 10**(-12) DIIS convergence acceleration: ON Latest start for DIIS: 8 DIIS order: 6 Memory information: 73338 words required. Fock matrices are constructed from AO integral file. GETMEM: Allocated 0 MB of memory in. Initialization and symmetry analysis required 0.000 seconds. @INITGES-I, Occupancies from core Hamiltonian: Alpha population by irrep: 3 1 1 0 Beta population by irrep: 3 1 1 0 -------------------------------------------------------------------- Iteration Total Energy Largest Density Difference -------------------------------------------------------------------- processed 3047 ao basis integrals from 6 buffers. processed 3309 ao basis integrals from 6 buffers. processed 5200 ao basis integrals from 9 buffers. 0 9.1520079205 0.0000000000D+00 current occupation vector 3 1 1 0 3 1 1 0 processed 3047 ao basis integrals from 6 buffers. processed 3309 ao basis integrals from 6 buffers. processed 5200 ao basis integrals from 9 buffers. 1 -67.9422592235 0.2682715068D+01 largest error matrix element: -0.3960900124D+01 norm of error vector: 0.1041651864D+02 current occupation vector 3 1 1 0 3 1 1 0 processed 3047 ao basis integrals from 6 buffers. processed 3309 ao basis integrals from 6 buffers. processed 5200 ao basis integrals from 9 buffers. 2 -69.7209579390 0.5517758872D+01 largest error matrix element: -0.1522852596D+01 norm of error vector: 0.5262429918D+01 current occupation vector 3 0 2 0 3 0 2 0 processed 3047 ao basis integrals from 6 buffers. processed 3309 ao basis integrals from 6 buffers. processed 5200 ao basis integrals from 9 buffers. 3 -73.1568135035 0.5513011831D+01 largest error matrix element: 0.1420570493D+01 norm of error vector: 0.5241688814D+01 current occupation vector 3 1 1 0 3 1 1 0 processed 3047 ao basis integrals from 6 buffers. processed 3309 ao basis integrals from 6 buffers. processed 5200 ao basis integrals from 9 buffers. 4 -73.3641144018 0.3012939014D+01 largest error matrix element: 0.1134085747D+01 norm of error vector: 0.3963361186D+01 current occupation vector 4 0 1 0 4 0 1 0 processed 3047 ao basis integrals from 6 buffers. processed 3309 ao basis integrals from 6 buffers. processed 5200 ao basis integrals from 9 buffers. 5 -74.6268923600 0.2900092609D+01 largest error matrix element: -0.1148698838D+01 norm of error vector: 0.3905968963D+01 current occupation vector 3 1 1 0 3 1 1 0 processed 3047 ao basis integrals from 6 buffers. processed 3309 ao basis integrals from 6 buffers. processed 5200 ao basis integrals from 9 buffers. 6 -75.4844460872 0.1093415106D+01 largest error matrix element: -0.7898688095D+00 norm of error vector: 0.2413427636D+01 current occupation vector 3 1 1 0 3 1 1 0 processed 3047 ao basis integrals from 6 buffers. processed 3309 ao basis integrals from 6 buffers. processed 5200 ao basis integrals from 9 buffers. 7 -75.8249069633 0.5975458856D+00 largest error matrix element: -0.4628505589D+00 norm of error vector: 0.1549087741D+01 current occupation vector 3 1 1 0 3 1 1 0 processed 3047 ao basis integrals from 6 buffers. processed 3309 ao basis integrals from 6 buffers. processed 5200 ao basis integrals from 9 buffers. 8 -75.9480088191 0.3790190315D+00 largest error matrix element: 0.2901765832D+00 norm of error vector: 0.8888946719D+00 current occupation vector 3 1 1 0 3 1 1 0 processed 3047 ao basis integrals from 6 buffers. processed 3309 ao basis integrals from 6 buffers. processed 5200 ao basis integrals from 9 buffers. 9 -76.0140252303 0.1391944646D+00 largest error matrix element: -0.2231988073D-02 norm of error vector: 0.6770216684D-02 current occupation vector 3 1 1 0 3 1 1 0 processed 3047 ao basis integrals from 6 buffers. processed 3309 ao basis integrals from 6 buffers. processed 5200 ao basis integrals from 9 buffers. 10 -76.0140358604 0.2208995345D-02 largest error matrix element: -0.1170587638D-02 norm of error vector: 0.2827562940D-02 current occupation vector 3 1 1 0 3 1 1 0 processed 3047 ao basis integrals from 6 buffers. processed 3309 ao basis integrals from 6 buffers. processed 5200 ao basis integrals from 9 buffers. 11 -76.0140372668 0.9192441905D-03 largest error matrix element: 0.1228214328D-03 norm of error vector: 0.3344128338D-03 current occupation vector 3 1 1 0 3 1 1 0 processed 3047 ao basis integrals from 6 buffers. processed 3309 ao basis integrals from 6 buffers. processed 5200 ao basis integrals from 9 buffers. 12 -76.0140373013 0.1482674579D-03 largest error matrix element: 0.1793638485D-04 norm of error vector: 0.4458589528D-04 current occupation vector 3 1 1 0 3 1 1 0 processed 3047 ao basis integrals from 6 buffers. processed 3309 ao basis integrals from 6 buffers. processed 5200 ao basis integrals from 9 buffers. 13 -76.0140373017 0.1773175476D-04 largest error matrix element: 0.2592267819D-05 norm of error vector: 0.6785419002D-05 current occupation vector 3 1 1 0 3 1 1 0 processed 3047 ao basis integrals from 6 buffers. processed 3309 ao basis integrals from 6 buffers. processed 5200 ao basis integrals from 9 buffers. 14 -76.0140373017 0.2829206763D-05 largest error matrix element: 0.4901814988D-06 norm of error vector: 0.1197202728D-05 current occupation vector 3 1 1 0 3 1 1 0 processed 3047 ao basis integrals from 6 buffers. processed 3309 ao basis integrals from 6 buffers. processed 5200 ao basis integrals from 9 buffers. 15 -76.0140373017 0.5070805089D-06 largest error matrix element: -0.1043822012D-06 norm of error vector: 0.3217583870D-06 current occupation vector 3 1 1 0 3 1 1 0 processed 3047 ao basis integrals from 6 buffers. processed 3309 ao basis integrals from 6 buffers. processed 5200 ao basis integrals from 9 buffers. 16 -76.0140373017 0.1055525580D-06 largest error matrix element: 0.1850561722D-07 norm of error vector: 0.6314541336D-07 current occupation vector 3 1 1 0 3 1 1 0 processed 3047 ao basis integrals from 6 buffers. processed 3309 ao basis integrals from 6 buffers. processed 5200 ao basis integrals from 9 buffers. 17 -76.0140373017 0.3041654428D-07 largest error matrix element: -0.3310804277D-08 norm of error vector: 0.1110019101D-07 current occupation vector 3 1 1 0 3 1 1 0 processed 3047 ao basis integrals from 6 buffers. processed 3309 ao basis integrals from 6 buffers. processed 5200 ao basis integrals from 9 buffers. 18 -76.0140373017 0.3960418549D-08 largest error matrix element: -0.1717984274D-08 norm of error vector: 0.4881966772D-08 current occupation vector 3 1 1 0 3 1 1 0 processed 3047 ao basis integrals from 6 buffers. processed 3309 ao basis integrals from 6 buffers. processed 5200 ao basis integrals from 9 buffers. 19 -76.0140373017 0.1270353600D-08 largest error matrix element: -0.1767413403D-09 norm of error vector: 0.4665952703D-09 current occupation vector 3 1 1 0 3 1 1 0 processed 3047 ao basis integrals from 6 buffers. processed 3309 ao basis integrals from 6 buffers. processed 5200 ao basis integrals from 9 buffers. 20 -76.0140373017 0.1457942100D-09 largest error matrix element: -0.3266670261D-10 norm of error vector: 0.1113450412D-09 current occupation vector 3 1 1 0 3 1 1 0 processed 3047 ao basis integrals from 6 buffers. processed 3309 ao basis integrals from 6 buffers. processed 5200 ao basis integrals from 9 buffers. 21 -76.0140373017 0.4000016984D-10 largest error matrix element: 0.8882630801D-11 norm of error vector: 0.2184764680D-10 current occupation vector 3 1 1 0 3 1 1 0 processed 3047 ao basis integrals from 6 buffers. processed 3309 ao basis integrals from 6 buffers. processed 5200 ao basis integrals from 9 buffers. 22 -76.0140373017 0.9304779169D-11 largest error matrix element: 0.1758480477D-11 norm of error vector: 0.3480536459D-11 current occupation vector 3 1 1 0 3 1 1 0 processed 3047 ao basis integrals from 6 buffers. processed 3309 ao basis integrals from 6 buffers. processed 5200 ao basis integrals from 9 buffers. 23 -76.0140373017 0.1763700297D-11 largest error matrix element: 0.2318462321D-12 norm of error vector: 0.5735926375D-12 current occupation vector 3 1 1 0 3 1 1 0 SCF has converged. processed 3047 ao basis integrals from 6 buffers. processed 3309 ao basis integrals from 6 buffers. processed 5200 ao basis integrals from 9 buffers. E(SCF)= -76.0140373017 0.2572386748D-12 Eigenvector printing suppressed. @PUTMOS-I, Writing converged MOs to NEWMOS. @PUTMOS-I, Symmetry 1 Full 3 Partial 0 @PUTMOS-I, Symmetry 2 Full 1 Partial 0 @PUTMOS-I, Symmetry 3 Full 1 Partial 3 @PUTMOS-I, Symmetry 4 Full 0 Partial 2 @PUTMOS-I, NEWMOS already exists and will be deleted. @PRJDEN-I, Analyzing reference function density. Trace of projected alpha density matrix = 1.000000000 Alpha part of wavefunction is symmetric. ORBITAL EIGENVALUES (ALPHA) (1H = 27.2116089 eV) MO # E(hartree) E(eV) FULLSYM COMPSYM ---- -------------------- -------------------- ------- --------- 1 1 -20.5530440819 -559.2813969869 A1 A1 (1) 2 2 -1.3322686603 -36.2531737152 A1 A1 (1) 3 17 -0.6932528734 -18.8645260492 B2 B2 (3) 4 3 -0.5690438529 -15.4845987633 A1 A1 (1) 5 13 -0.4935394822 -13.4300033607 B1 B1 (2) +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ 6 4 0.1912344471 5.2037969809 A1 A1 (1) 7 18 0.2562041401 6.9717268557 B2 B2 (3) 8 19 0.7865567487 21.4034746127 B2 B2 (3) 9 5 0.8770907165 23.8670495353 A1 A1 (1) 10 6 1.1732434828 31.9258427835 A1 A1 (1) 11 14 1.2026380072 32.7257150837 B1 B1 (2) 12 20 1.2715058751 34.5997205709 B2 B2 (3) 13 7 1.5516669888 42.2233552208 A1 A1 (1) 14 24 1.6044691555 43.6601871306 A2 A2 (4) 15 15 1.7994675395 48.9664068887 B1 B1 (2) 16 8 2.0332940457 55.3292023230 A1 A1 (1) 17 21 2.0686633405 56.2916577397 B2 B2 (3) 18 22 2.5504373467 69.4015035679 B2 B2 (3) 19 9 2.6104849833 71.0354963694 A1 A1 (1) 20 16 3.3371660688 90.8096578552 B1 B1 (2) 21 25 3.3775395652 91.9082856467 A2 A2 (4) 22 10 3.5749573215 97.2803404184 A1 A1 (1) 23 11 3.9403601956 107.2235405148 A1 A1 (1) 24 23 4.2419689690 115.4308004934 B2 B2 (3) 25 12 26.0914356258 709.9899415426 A1 A1 (1) VSCF finished. @CHECKOUT-I, Total execution time : 0.0300 seconds. in runit xvscf 0 GETMEM: Allocated 24 MB of memory in. Full RHF integral transformation Transformation of IIII integrals : 1 pass through the AO integral file was required. 3047 AO integrals were read. 3548 MO integrals were written to HF2. Transformation of IIJJ integrals : 1 pass through the AO integral file was required. 3309 AO integrals were read. 3592 MO integrals were written to HF2. Transformation of IJIJ integrals : 1 pass through the AO integral file was required. 5200 AO integrals were read. 5593 MO integrals were written to HF2. Transformation of IJKL integrals : 1 pass through the AO integral file was required. 1891 AO integrals were read. 2016 MO integrals were written to HF2. Summary of active molecular orbitals: ------------------------------------------------------------------------ Index Eigenvalue Symmetry Index Eigenvalue Symmetry ------------------------------------------------------------------------ 1 -20.5530441 1 14 26.0914356 1 2 -1.3322687 1 15 1.2026380 2 3 -0.5690439 1 16 1.7994675 2 4 -0.4935395 2 17 3.3371661 2 5 -0.6932529 3 18 0.2562041 3 6 0.1912344 1 19 0.7865567 3 7 0.8770907 1 20 1.2715059 3 8 1.1732435 1 21 2.0686633 3 9 1.5516670 1 22 2.5504373 3 10 2.0332940 1 23 4.2419690 3 11 2.6104850 1 24 1.6044692 4 12 3.5749573 1 25 3.3775396 4 13 3.9403602 1 ------------------------------------------------------------------------ @CHECKOUT-I, Total execution time : 0.0100 seconds. in runit xvtran 0 GETMEM: Allocated 24 MB of memory in. Processing integrals for CCSD calculation. @GMOIAA-I, Processing MO integrals for spin case AA. @GMOIAA-I, Generation of integral list completed. TYPE NUMBER ---- -------- PPPP 6126 PPPH 5760 PPHH 1431 PHPH 933 PHHH 450 HHHH 49 TOTAL 14749 compressed abcd list will be used compressed abcd list will be used @FORMT2-I, Second-order MBPT correlation energies: ---------------------------------------------- E(SCF) = -76.014037301685 a.u. E2(AA) = -0.026022763555 a.u. E2(AB) = -0.165363138271 a.u. E2(TOT) = -0.217408665381 a.u. Total MBPT(2) energy = -76.231445967066 a.u. ---------------------------------------------- Largest T2 amplitudes for spin case AB: _ _ _ _ _ _ i j a b i j a b i j a b ----------------------------------------------------------------------------- [ 4 4 15 15]-0.04707 [ 3 3 8 8]-0.03219 [ 5 5 19 19]-0.03024 [ 4 3 15 8]-0.02923 [ 3 4 8 15]-0.02923 [ 5 5 18 18]-0.02710 [ 5 4 20 15]-0.02384 [ 4 5 15 20]-0.02384 [ 5 4 18 15]-0.02317 [ 4 5 15 18]-0.02317 [ 5 5 7 7]-0.02309 [ 5 5 20 20]-0.02213 [ 3 3 19 19]-0.02200 [ 5 3 18 8]-0.01873 [ 3 5 8 18]-0.01873 ----------------------------------------------------------------------------- Norm of T2AB vector ( 2762 symmetry allowed elements): 0.1942135567. ----------------------------------------------------------------------------- @CHECKOUT-I, Total execution time : 0.0100 seconds. in runit xintprc 0 GETMEM: Allocated 24 MB of memory in. CCSD energy will be calculated. Correlation energies computed from initial T amplitudes: Initial T amplitudes: Largest T2 amplitudes for spin case AB: _ _ _ _ _ _ i j a b i j a b i j a b ----------------------------------------------------------------------------- [ 4 4 15 15]-0.04707 [ 3 3 8 8]-0.03219 [ 5 5 19 19]-0.03024 [ 4 3 15 8]-0.02923 [ 3 4 8 15]-0.02923 [ 5 5 18 18]-0.02710 [ 5 4 20 15]-0.02384 [ 4 5 15 20]-0.02384 [ 5 4 18 15]-0.02317 [ 4 5 15 18]-0.02317 [ 5 5 7 7]-0.02309 [ 5 5 20 20]-0.02213 [ 3 3 19 19]-0.02200 [ 5 3 18 8]-0.01873 [ 3 5 8 18]-0.01873 ----------------------------------------------------------------------------- Norm of T2AB vector ( 2762 symmetry allowed elements): 0.1942135567. ----------------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0260228 a.u. The AB contribution to the correlation energy is: -0.1653631 a.u. The total correlation energy is -0.217408665381 a.u. W(mnij) AB contribution = 0.0285655042 a.u. W(abef) AB contribution = 0.0311495449 a.u. W(mbej) AB contribution = -0.0753415111 a.u. After 1 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0003462546 0.0058639474 5 22 T2 AA 0.0000207888 0.0034378317 5 4 18 15 T2 AB 0.0000084615-0.0036855048 5 5 19 19 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0239264 a.u. The AB contribution to the correlation energy is: -0.1748306 a.u. The total correlation energy is -0.222683496775 a.u. Convergence information after 1 iterations: Largest element of residual vector : 0.58639474E-02. Largest element of DIIS residual : 0.58639474E-02. W(mnij) AB contribution = 0.0325668131 a.u. W(abef) AB contribution = 0.0355642017 a.u. W(mbej) AB contribution = -0.0909977425 a.u. After 2 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000661904-0.0008752959 2 6 T2 AA 0.0000034496 0.0005355207 4 3 15 8 T2 AB 0.0000033195-0.0018433241 5 5 18 18 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0235401 a.u. The AB contribution to the correlation energy is: -0.1789433 a.u. The total correlation energy is -0.226023464149 a.u. Convergence information after 2 iterations: Largest element of residual vector : -0.18433241E-02. Largest element of DIIS residual : -0.21813336E-02. W(mnij) AB contribution = 0.0352815130 a.u. W(abef) AB contribution = 0.0384148979 a.u. W(mbej) AB contribution = -0.1000654287 a.u. After 3 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000328714 0.0008189801 3 6 T2 AA 0.0000015861 0.0002809904 5 4 18 15 T2 AB 0.0000007566-0.0003600972 5 5 19 18 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0232714 a.u. The AB contribution to the correlation energy is: -0.1803778 a.u. The total correlation energy is -0.226920460325 a.u. Convergence information after 3 iterations: Largest element of residual vector : 0.81898015E-03. Largest element of DIIS residual : 0.70380397E-03. W(mnij) AB contribution = 0.0358528869 a.u. W(abef) AB contribution = 0.0390077959 a.u. W(mbej) AB contribution = -0.1021844947 a.u. After 4 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000061657 0.0001609762 3 6 T2 AA 0.0000002373-0.0000359956 5 3 18 7 T2 AB 0.0000001797-0.0001324479 5 5 18 18 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0231931 a.u. The AB contribution to the correlation energy is: -0.1808115 a.u. The total correlation energy is -0.227197716697 a.u. Convergence information after 4 iterations: Largest element of residual vector : 0.16097624E-03. Largest element of DIIS residual : 0.92921936E-04. W(mnij) AB contribution = 0.0359224626 a.u. W(abef) AB contribution = 0.0390745758 a.u. W(mbej) AB contribution = -0.1024209664 a.u. After 5 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000033452 0.0001142538 3 6 T2 AA 0.0000000509-0.0000104686 5 3 18 7 T2 AB 0.0000000373 0.0000226236 5 5 6 6 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0231793 a.u. The AB contribution to the correlation energy is: -0.1808559 a.u. The total correlation energy is -0.227214585707 a.u. Convergence information after 5 iterations: Largest element of residual vector : 0.11425375E-03. Largest element of DIIS residual : 0.76902418E-04. Largest T1 amplitudes for spin case AA: i a i a i a ----------------------------------------------------------------------------- [ 5 22 ] 0.00711 [ 3 6 ] 0.00694 [ 5 18 ]-0.00584 [ 5 20 ] 0.00523 [ 3 11 ]-0.00478 [ 2 8 ]-0.00425 [ 2 6 ]-0.00373 [ 3 7 ] 0.00305 [ 4 16 ]-0.00298 [ 3 9 ] 0.00289 [ 2 11 ] 0.00283 [ 4 15 ]-0.00281 [ 2 10 ] 0.00236 [ 5 19 ]-0.00199 [ 2 13 ] 0.00087 ----------------------------------------------------------------------------- Norm of T1AA vector ( 36 symmetry allowed elements): 0.0164227721. ----------------------------------------------------------------------------- Largest T2 amplitudes for spin case AB: _ _ _ _ _ _ i j a b i j a b i j a b ----------------------------------------------------------------------------- [ 4 4 15 15]-0.05125 [ 5 5 19 19]-0.03624 [ 3 3 8 8]-0.03476 [ 5 5 18 18]-0.03041 [ 4 3 15 8]-0.02854 [ 3 4 8 15]-0.02854 [ 5 5 7 7]-0.02787 [ 3 3 19 19]-0.02598 [ 5 4 20 15]-0.02331 [ 4 5 15 20]-0.02331 [ 5 5 20 20]-0.02275 [ 5 4 18 15]-0.02180 [ 4 5 15 18]-0.02180 [ 5 3 7 19] 0.02157 [ 3 5 19 7] 0.02157 ----------------------------------------------------------------------------- Norm of T2AB vector ( 2762 symmetry allowed elements): 0.2164239448. ----------------------------------------------------------------------------- W(mnij) AB contribution = 0.0359324087 a.u. W(abef) AB contribution = 0.0390854790 a.u. W(mbej) AB contribution = -0.1024571460 a.u. After 6 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000011819 0.0000395918 3 6 T2 AA 0.0000000132-0.0000026546 5 3 18 7 T2 AB 0.0000000117 0.0000087877 5 5 6 6 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0231770 a.u. The AB contribution to the correlation energy is: -0.1808630 a.u. The total correlation energy is -0.227217004679 a.u. Convergence information after 6 iterations: Largest element of residual vector : 0.39591831E-04. Largest element of DIIS residual : 0.16842571E-04. W(mnij) AB contribution = 0.0359291360 a.u. W(abef) AB contribution = 0.0390823096 a.u. W(mbej) AB contribution = -0.1024460730 a.u. After 7 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000004346 0.0000149480 3 6 T2 AA 0.0000000049 0.0000010219 4 3 15 6 T2 AB 0.0000000026-0.0000016854 3 3 6 6 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0231774 a.u. The AB contribution to the correlation energy is: -0.1808615 a.u. The total correlation energy is -0.227216377741 a.u. Convergence information after 7 iterations: Largest element of residual vector : 0.14948005E-04. Largest element of DIIS residual : 0.39667109E-05. W(mnij) AB contribution = 0.0359299163 a.u. W(abef) AB contribution = 0.0390832180 a.u. W(mbej) AB contribution = -0.1024484262 a.u. After 8 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000632 0.0000021290 3 6 T2 AA 0.0000000019 0.0000004843 5 3 18 6 T2 AB 0.0000000011 0.0000010635 5 5 18 18 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0231774 a.u. The AB contribution to the correlation energy is: -0.1808617 a.u. The total correlation energy is -0.227216554284 a.u. Convergence information after 8 iterations: Largest element of residual vector : 0.21289755E-05. Largest element of DIIS residual : 0.72420301E-06. W(mnij) AB contribution = 0.0359296096 a.u. W(abef) AB contribution = 0.0390828966 a.u. W(mbej) AB contribution = -0.1024473709 a.u. After 9 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000115 0.0000003755 3 6 T2 AA 0.0000000005 0.0000001138 5 3 18 6 T2 AB 0.0000000003-0.0000002480 5 5 6 6 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0231775 a.u. The AB contribution to the correlation energy is: -0.1808615 a.u. The total correlation energy is -0.227216526357 a.u. Convergence information after 9 iterations: Largest element of residual vector : 0.37545888E-06. Largest element of DIIS residual : -0.15679642E-06. W(mnij) AB contribution = 0.0359295901 a.u. W(abef) AB contribution = 0.0390828750 a.u. W(mbej) AB contribution = -0.1024472680 a.u. After 10 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000023 0.0000000688 3 6 T2 AA 0.0000000001 0.0000000248 5 3 19 6 T2 AB 0.0000000001 0.0000000517 5 5 18 18 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0231775 a.u. The AB contribution to the correlation energy is: -0.1808615 a.u. The total correlation energy is -0.227216502959 a.u. Convergence information after 10 iterations: Largest element of residual vector : 0.68768142E-07. Largest element of DIIS residual : -0.49663625E-07. Largest T1 amplitudes for spin case AA: i a i a i a ----------------------------------------------------------------------------- [ 5 22 ] 0.00711 [ 3 6 ] 0.00704 [ 5 18 ]-0.00582 [ 5 20 ] 0.00523 [ 3 11 ]-0.00478 [ 2 8 ]-0.00425 [ 2 6 ]-0.00371 [ 3 7 ] 0.00306 [ 4 16 ]-0.00297 [ 3 9 ] 0.00290 [ 2 11 ] 0.00283 [ 4 15 ]-0.00281 [ 2 10 ] 0.00236 [ 5 19 ]-0.00198 [ 2 13 ] 0.00087 ----------------------------------------------------------------------------- Norm of T1AA vector ( 36 symmetry allowed elements): 0.0164567769. ----------------------------------------------------------------------------- Largest T2 amplitudes for spin case AB: _ _ _ _ _ _ i j a b i j a b i j a b ----------------------------------------------------------------------------- [ 4 4 15 15]-0.05124 [ 5 5 19 19]-0.03624 [ 3 3 8 8]-0.03475 [ 5 5 18 18]-0.03040 [ 4 3 15 8]-0.02854 [ 3 4 8 15]-0.02854 [ 5 5 7 7]-0.02786 [ 3 3 19 19]-0.02598 [ 5 4 20 15]-0.02330 [ 4 5 15 20]-0.02330 [ 5 5 20 20]-0.02275 [ 5 4 18 15]-0.02180 [ 4 5 15 18]-0.02180 [ 5 3 7 19] 0.02157 [ 3 5 19 7] 0.02157 ----------------------------------------------------------------------------- Norm of T2AB vector ( 2762 symmetry allowed elements): 0.2164167297. ----------------------------------------------------------------------------- W(mnij) AB contribution = 0.0359295664 a.u. W(abef) AB contribution = 0.0390828514 a.u. W(mbej) AB contribution = -0.1024471911 a.u. After 11 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000005-0.0000000113 3 6 T2 AA 0.0000000000 0.0000000033 5 3 18 6 T2 AB 0.0000000000-0.0000000103 3 3 18 18 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0231775 a.u. The AB contribution to the correlation energy is: -0.1808614 a.u. The total correlation energy is -0.227216498208 a.u. Convergence information after 11 iterations: Largest element of residual vector : -0.11251858E-07. Largest element of DIIS residual : -0.92000143E-08. W(mnij) AB contribution = 0.0359295669 a.u. W(abef) AB contribution = 0.0390828519 a.u. W(mbej) AB contribution = -0.1024471912 a.u. After 12 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000002 0.0000000037 3 6 T2 AA 0.0000000000 0.0000000007 5 3 18 6 T2 AB 0.0000000000 0.0000000030 3 3 6 6 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0231775 a.u. The AB contribution to the correlation energy is: -0.1808614 a.u. The total correlation energy is -0.227216497472 a.u. Convergence information after 12 iterations: Largest element of residual vector : 0.36620124E-08. Largest element of DIIS residual : 0.24239030E-08. W(mnij) AB contribution = 0.0359295663 a.u. W(abef) AB contribution = 0.0390828514 a.u. W(mbej) AB contribution = -0.1024471893 a.u. After 13 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000000 0.0000000007 3 6 T2 AA 0.0000000000 0.0000000001 3 2 8 6 T2 AB 0.0000000000-0.0000000006 3 3 18 18 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0231775 a.u. The AB contribution to the correlation energy is: -0.1808614 a.u. The total correlation energy is -0.227216497347 a.u. Convergence information after 13 iterations: Largest element of residual vector : 0.67775169E-09. Largest element of DIIS residual : -0.40231487E-09. W(mnij) AB contribution = 0.0359295663 a.u. W(abef) AB contribution = 0.0390828514 a.u. W(mbej) AB contribution = -0.1024471894 a.u. After 14 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000000 0.0000000006 3 6 T2 AA 0.0000000000 0.0000000000 5 2 19 6 T2 AB 0.0000000000 0.0000000001 5 5 6 6 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0231775 a.u. The AB contribution to the correlation energy is: -0.1808614 a.u. The total correlation energy is -0.227216497377 a.u. Convergence information after 14 iterations: Largest element of residual vector : 0.56273071E-09. Largest element of DIIS residual : 0.35244227E-09. W(mnij) AB contribution = 0.0359295664 a.u. W(abef) AB contribution = 0.0390828515 a.u. W(mbej) AB contribution = -0.1024471895 a.u. After 15 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000000 0.0000000002 3 6 T2 AA 0.0000000000 0.0000000000 5 3 18 7 T2 AB 0.0000000000 0.0000000000 5 3 6 18 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0231775 a.u. The AB contribution to the correlation energy is: -0.1808614 a.u. The total correlation energy is -0.227216497383 a.u. Convergence information after 15 iterations: Largest element of residual vector : 0.15999467E-09. Largest element of DIIS residual : 0.49902306E-10. Largest T1 amplitudes for spin case AA: i a i a i a ----------------------------------------------------------------------------- [ 5 22 ] 0.00711 [ 3 6 ] 0.00704 [ 5 18 ]-0.00582 [ 5 20 ] 0.00523 [ 3 11 ]-0.00478 [ 2 8 ]-0.00425 [ 2 6 ]-0.00371 [ 3 7 ] 0.00306 [ 4 16 ]-0.00297 [ 3 9 ] 0.00290 [ 2 11 ] 0.00283 [ 4 15 ]-0.00281 [ 2 10 ] 0.00236 [ 5 19 ]-0.00198 [ 2 13 ] 0.00087 ----------------------------------------------------------------------------- Norm of T1AA vector ( 36 symmetry allowed elements): 0.0164567666. ----------------------------------------------------------------------------- Largest T2 amplitudes for spin case AB: _ _ _ _ _ _ i j a b i j a b i j a b ----------------------------------------------------------------------------- [ 4 4 15 15]-0.05124 [ 5 5 19 19]-0.03624 [ 3 3 8 8]-0.03475 [ 5 5 18 18]-0.03040 [ 4 3 15 8]-0.02854 [ 3 4 8 15]-0.02854 [ 5 5 7 7]-0.02786 [ 3 3 19 19]-0.02598 [ 5 4 20 15]-0.02330 [ 4 5 15 20]-0.02330 [ 5 5 20 20]-0.02275 [ 5 4 18 15]-0.02180 [ 4 5 15 18]-0.02180 [ 5 3 7 19] 0.02157 [ 3 5 19 7] 0.02157 ----------------------------------------------------------------------------- Norm of T2AB vector ( 2762 symmetry allowed elements): 0.2164167294. ----------------------------------------------------------------------------- W(mnij) AB contribution = 0.0359295664 a.u. W(abef) AB contribution = 0.0390828515 a.u. W(mbej) AB contribution = -0.1024471895 a.u. After 16 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000000 0.0000000000 3 6 T2 AA 0.0000000000 0.0000000000 5 4 18 15 T2 AB 0.0000000000 0.0000000000 5 3 6 18 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0231775 a.u. The AB contribution to the correlation energy is: -0.1808614 a.u. The total correlation energy is -0.227216497391 a.u. Convergence information after 16 iterations: Largest element of residual vector : 0.43461758E-10. Largest element of DIIS residual : 0.15270003E-10. W(mnij) AB contribution = 0.0359295664 a.u. W(abef) AB contribution = 0.0390828515 a.u. W(mbej) AB contribution = -0.1024471895 a.u. After 17 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000000 0.0000000000 3 6 T2 AA 0.0000000000 0.0000000000 5 4 18 15 T2 AB 0.0000000000 0.0000000000 5 5 6 6 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0231775 a.u. The AB contribution to the correlation energy is: -0.1808614 a.u. The total correlation energy is -0.227216497393 a.u. Convergence information after 17 iterations: Largest element of residual vector : 0.63616621E-11. Largest element of DIIS residual : 0.26826815E-11. W(mnij) AB contribution = 0.0359295664 a.u. W(abef) AB contribution = 0.0390828515 a.u. W(mbej) AB contribution = -0.1024471896 a.u. After 18 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000000 0.0000000000 5 18 T2 AA 0.0000000000 0.0000000000 5 3 19 6 T2 AB 0.0000000000 0.0000000000 5 5 6 6 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0231775 a.u. The AB contribution to the correlation energy is: -0.1808614 a.u. The total correlation energy is -0.227216497394 a.u. Convergence information after 18 iterations: Largest element of residual vector : 0.13616599E-11. Largest element of DIIS residual : -0.83905918E-12. W(mnij) AB contribution = 0.0359295664 a.u. W(abef) AB contribution = 0.0390828515 a.u. W(mbej) AB contribution = -0.1024471896 a.u. After 19 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000000 0.0000000000 3 6 T2 AA 0.0000000000 0.0000000000 5 3 18 6 T2 AB 0.0000000000 0.0000000000 3 3 6 6 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0231775 a.u. The AB contribution to the correlation energy is: -0.1808614 a.u. The total correlation energy is -0.227216497394 a.u. Convergence information after 19 iterations: Largest element of residual vector : 0.57432878E-12. Largest element of DIIS residual : 0.36715631E-12. Amplitude equations converged in 19iterations. The AA contribution to the correlation energy is: -0.0231775 a.u. The AB contribution to the correlation energy is: -0.1808614 a.u. The total correlation energy is -0.227216497394 a.u. The CC iterations have converged. Summary of iterative solution of CC equations ----------------------------------------------------------- Correlation Total Iteration Energy Energy ----------------------------------------------------------- 0 -0.217408665381 -76.231445967066 DIIS 1 -0.222683496775 -76.236720798460 DIIS 2 -0.226023464149 -76.240060765834 DIIS 3 -0.226920460325 -76.240957762010 DIIS 4 -0.227197716697 -76.241235018382 DIIS 5 -0.227214585707 -76.241251887392 DIIS 6 -0.227217004679 -76.241254306365 DIIS 7 -0.227216377741 -76.241253679426 DIIS 8 -0.227216554284 -76.241253855969 DIIS 9 -0.227216526357 -76.241253828042 DIIS 10 -0.227216502959 -76.241253804644 DIIS 11 -0.227216498208 -76.241253799893 DIIS 12 -0.227216497472 -76.241253799157 DIIS 13 -0.227216497347 -76.241253799032 DIIS 14 -0.227216497377 -76.241253799062 DIIS 15 -0.227216497383 -76.241253799068 DIIS 16 -0.227216497391 -76.241253799077 DIIS 17 -0.227216497393 -76.241253799078 DIIS 18 -0.227216497394 -76.241253799079 DIIS 19 -0.227216497394 -76.241253799079 DIIS ----------------------------------------------------------- A miracle has come to pass. The CC iterations have converged. @CHECKOUT-I, Total execution time : 0.1400 seconds. in runit xvcc 0 GETMEM: Allocated 24 MB of memory in. there are 1 more gradients @CHECKOUT-I, Total execution time : 0.0000 seconds. in runit xsymcor 0 JODA beginning optimization cycle # 4. 1 O 8 15.99491 2 H 1 1.00783 3 H 1 1.00783 Rotational constants (in cm-1): 9.4169057657 14.7411835079 26.0723318150 Rotational constants (in MHz): 282311.7721778181 441929.6256804296 781628.9535661541 @SYMMETRY-I, Point group has changed to C2v . There are 25 basis functions. in runit xjoda 0 One- and two-electron integrals over symmetry-adapted AOs are calculated. Spherical harmonics are used. Integrals less than 0.10E-13 are neglected. Basis function not normalized: Center (as ordered in MOL file): 1 Angular Momentum type : s Offset within angular momentum : 1 : 1.2653122098 Basis function not normalized: Center (as ordered in MOL file): 1 Angular Momentum type : p Offset within angular momentum : 1 : 1.4399227038 Basis function not normalized: Center (as ordered in MOL file): 2 Angular Momentum type : s Offset within angular momentum : 1 : 1.7013118403 Nuclear repulsion energy : 9.1378397226 a.u. required memory for a1 array 4002504 words required memory for a2 array 2008856 words GETMEM: Allocated 30 MB of memory in. @MOLECU-I, One electron integrals required 0.00000 seconds. @TWOEL-I, 3047 integrals of symmetry type I I I I @TWOEL-I, 5200 integrals of symmetry type I J I J @TWOEL-I, 3309 integrals of symmetry type I I J J @TWOEL-I, 1891 integrals of symmetry type I J K L @TWOEL-I, Total number of 2-e integrals 13447. @MOLECU-I, Two electron integrals required 0.07000 seconds. @CHECKOUT-I, Total execution time : 0.0800 seconds. in runit xvmol 0 GETMEM: Allocated 24 MB of memory in. @CHECKOUT-I, Total execution time : 0.0100 seconds. in runit xvmol2ja 0 There are 25 functions in the AO basis. There are 4 irreducible representations. Irrep # of functions 1 12 2 4 3 7 4 2 Parameters for SCF calculation: SCF reference function: RHF Maximum number of iterations: 150 Full symmetry point group: C2v Computational point group: C2v Initial density matrix: MOREAD SCF convergence tolerance: 10**(-12) DIIS convergence acceleration: ON Latest start for DIIS: 8 DIIS order: 6 Memory information: 73338 words required. Fock matrices are constructed from AO integral file. GETMEM: Allocated 0 MB of memory in. Initialization and symmetry analysis required 0.000 seconds. @INITGES-I, Occupancies from core Hamiltonian: Alpha population by irrep: 3 1 1 0 Beta population by irrep: 3 1 1 0 -------------------------------------------------------------------- Iteration Total Energy Largest Density Difference -------------------------------------------------------------------- processed 3047 ao basis integrals from 6 buffers. processed 3309 ao basis integrals from 6 buffers. processed 5200 ao basis integrals from 9 buffers. 0 9.1378397226 0.0000000000D+00 current occupation vector 3 1 1 0 3 1 1 0 processed 3047 ao basis integrals from 6 buffers. processed 3309 ao basis integrals from 6 buffers. processed 5200 ao basis integrals from 9 buffers. 1 -67.9449156996 0.2682540799D+01 largest error matrix element: 0.3960320232D+01 norm of error vector: 0.1041071208D+02 current occupation vector 3 1 1 0 3 1 1 0 processed 3047 ao basis integrals from 6 buffers. processed 3309 ao basis integrals from 6 buffers. processed 5200 ao basis integrals from 9 buffers. 2 -69.7209835073 0.5497875819D+01 largest error matrix element: 0.1523109283D+01 norm of error vector: 0.5262394963D+01 current occupation vector 3 0 2 0 3 0 2 0 processed 3047 ao basis integrals from 6 buffers. processed 3309 ao basis integrals from 6 buffers. processed 5200 ao basis integrals from 9 buffers. 3 -73.1532833189 0.5493150003D+01 largest error matrix element: -0.1421819298D+01 norm of error vector: 0.5241963924D+01 current occupation vector 3 1 1 0 3 1 1 0 processed 3047 ao basis integrals from 6 buffers. processed 3309 ao basis integrals from 6 buffers. processed 5200 ao basis integrals from 9 buffers. 4 -73.3609573074 0.3012483813D+01 largest error matrix element: 0.1135340401D+01 norm of error vector: 0.3965522703D+01 current occupation vector 4 0 1 0 4 0 1 0 processed 3047 ao basis integrals from 6 buffers. processed 3309 ao basis integrals from 6 buffers. processed 5200 ao basis integrals from 9 buffers. 5 -74.6228160547 0.2899719468D+01 largest error matrix element: -0.1150408586D+01 norm of error vector: 0.3909715026D+01 current occupation vector 3 1 1 0 3 1 1 0 processed 3047 ao basis integrals from 6 buffers. processed 3309 ao basis integrals from 6 buffers. processed 5200 ao basis integrals from 9 buffers. 6 -75.4810667251 0.1094778559D+01 largest error matrix element: 0.7923760884D+00 norm of error vector: 0.2419349839D+01 current occupation vector 3 1 1 0 3 1 1 0 processed 3047 ao basis integrals from 6 buffers. processed 3309 ao basis integrals from 6 buffers. processed 5200 ao basis integrals from 9 buffers. 7 -75.8230646578 0.5992890758D+00 largest error matrix element: 0.4650052295D+00 norm of error vector: 0.1555712432D+01 current occupation vector 3 1 1 0 3 1 1 0 processed 3047 ao basis integrals from 6 buffers. processed 3309 ao basis integrals from 6 buffers. processed 5200 ao basis integrals from 9 buffers. 8 -75.9471269202 0.3807216136D+00 largest error matrix element: -0.2920441472D+00 norm of error vector: 0.8938626329D+00 current occupation vector 3 1 1 0 3 1 1 0 processed 3047 ao basis integrals from 6 buffers. processed 3309 ao basis integrals from 6 buffers. processed 5200 ao basis integrals from 9 buffers. 9 -76.0139424234 0.1399645138D+00 largest error matrix element: 0.2269318580D-02 norm of error vector: 0.6877072092D-02 current occupation vector 3 1 1 0 3 1 1 0 processed 3047 ao basis integrals from 6 buffers. processed 3309 ao basis integrals from 6 buffers. processed 5200 ao basis integrals from 9 buffers. 10 -76.0139534282 0.2242148927D-02 largest error matrix element: -0.1187981147D-02 norm of error vector: 0.2863972526D-02 current occupation vector 3 1 1 0 3 1 1 0 processed 3047 ao basis integrals from 6 buffers. processed 3309 ao basis integrals from 6 buffers. processed 5200 ao basis integrals from 9 buffers. 11 -76.0139548778 0.9344606698D-03 largest error matrix element: -0.1256055443D-03 norm of error vector: 0.3408785841D-03 current occupation vector 3 1 1 0 3 1 1 0 processed 3047 ao basis integrals from 6 buffers. processed 3309 ao basis integrals from 6 buffers. processed 5200 ao basis integrals from 9 buffers. 12 -76.0139549138 0.1515672436D-03 largest error matrix element: 0.1837741849D-04 norm of error vector: 0.4548310797D-04 current occupation vector 3 1 1 0 3 1 1 0 processed 3047 ao basis integrals from 6 buffers. processed 3309 ao basis integrals from 6 buffers. processed 5200 ao basis integrals from 9 buffers. 13 -76.0139549142 0.1817727967D-04 largest error matrix element: -0.2642226227D-05 norm of error vector: 0.6948372937D-05 current occupation vector 3 1 1 0 3 1 1 0 processed 3047 ao basis integrals from 6 buffers. processed 3309 ao basis integrals from 6 buffers. processed 5200 ao basis integrals from 9 buffers. 14 -76.0139549142 0.2908558675D-05 largest error matrix element: -0.5169542802D-06 norm of error vector: 0.1256411756D-05 current occupation vector 3 1 1 0 3 1 1 0 processed 3047 ao basis integrals from 6 buffers. processed 3309 ao basis integrals from 6 buffers. processed 5200 ao basis integrals from 9 buffers. 15 -76.0139549142 0.5369989998D-06 largest error matrix element: 0.1087517511D-06 norm of error vector: 0.3369527923D-06 current occupation vector 3 1 1 0 3 1 1 0 processed 3047 ao basis integrals from 6 buffers. processed 3309 ao basis integrals from 6 buffers. processed 5200 ao basis integrals from 9 buffers. 16 -76.0139549142 0.1103938849D-06 largest error matrix element: 0.1895107585D-07 norm of error vector: 0.6557664432D-07 current occupation vector 3 1 1 0 3 1 1 0 processed 3047 ao basis integrals from 6 buffers. processed 3309 ao basis integrals from 6 buffers. processed 5200 ao basis integrals from 9 buffers. 17 -76.0139549142 0.3130577786D-07 largest error matrix element: 0.3389859284D-08 norm of error vector: 0.1150990209D-07 current occupation vector 3 1 1 0 3 1 1 0 processed 3047 ao basis integrals from 6 buffers. processed 3309 ao basis integrals from 6 buffers. processed 5200 ao basis integrals from 9 buffers. 18 -76.0139549142 0.4274150922D-08 largest error matrix element: -0.1760319492D-08 norm of error vector: 0.5028716343D-08 current occupation vector 3 1 1 0 3 1 1 0 processed 3047 ao basis integrals from 6 buffers. processed 3309 ao basis integrals from 6 buffers. processed 5200 ao basis integrals from 9 buffers. 19 -76.0139549142 0.1300732966D-08 largest error matrix element: -0.1791219351D-09 norm of error vector: 0.4763070127D-09 current occupation vector 3 1 1 0 3 1 1 0 processed 3047 ao basis integrals from 6 buffers. processed 3309 ao basis integrals from 6 buffers. processed 5200 ao basis integrals from 9 buffers. 20 -76.0139549142 0.1498128288D-09 largest error matrix element: -0.3380855322D-10 norm of error vector: 0.1148417563D-09 current occupation vector 3 1 1 0 3 1 1 0 processed 3047 ao basis integrals from 6 buffers. processed 3309 ao basis integrals from 6 buffers. processed 5200 ao basis integrals from 9 buffers. 21 -76.0139549142 0.4122013841D-10 largest error matrix element: 0.8984940211D-11 norm of error vector: 0.2210069274D-10 current occupation vector 3 1 1 0 3 1 1 0 processed 3047 ao basis integrals from 6 buffers. processed 3309 ao basis integrals from 6 buffers. processed 5200 ao basis integrals from 9 buffers. 22 -76.0139549142 0.9495959574D-11 largest error matrix element: -0.1798084036D-11 norm of error vector: 0.3568649064D-11 current occupation vector 3 1 1 0 3 1 1 0 processed 3047 ao basis integrals from 6 buffers. processed 3309 ao basis integrals from 6 buffers. processed 5200 ao basis integrals from 9 buffers. 23 -76.0139549142 0.1804889571D-11 largest error matrix element: 0.2456360716D-12 norm of error vector: 0.5822534549D-12 current occupation vector 3 1 1 0 3 1 1 0 SCF has converged. processed 3047 ao basis integrals from 6 buffers. processed 3309 ao basis integrals from 6 buffers. processed 5200 ao basis integrals from 9 buffers. E(SCF)= -76.0139549142 0.2633449014D-12 Eigenvector printing suppressed. @PUTMOS-I, Writing converged MOs to NEWMOS. @PUTMOS-I, Symmetry 1 Full 3 Partial 0 @PUTMOS-I, Symmetry 2 Full 1 Partial 0 @PUTMOS-I, Symmetry 3 Full 1 Partial 3 @PUTMOS-I, Symmetry 4 Full 0 Partial 2 @PUTMOS-I, NEWMOS already exists and will be deleted. @PRJDEN-I, Analyzing reference function density. Trace of projected alpha density matrix = 1.000000000 Alpha part of wavefunction is symmetric. ORBITAL EIGENVALUES (ALPHA) (1H = 27.2116089 eV) MO # E(hartree) E(eV) FULLSYM COMPSYM ---- -------------------- -------------------- ------- --------- 1 1 -20.5532142008 -559.2860261965 A1 A1 (1) 2 2 -1.3314197627 -36.2300738479 A1 A1 (1) 3 17 -0.6927529268 -18.8509216989 B2 B2 (3) 4 3 -0.5684875037 -15.4694596090 A1 A1 (1) 5 13 -0.4933846197 -13.4257893011 B1 B1 (2) +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ 6 4 0.1910081107 5.1976380039 A1 A1 (1) 7 18 0.2559648668 6.9652158445 B2 B2 (3) 8 19 0.7859800692 21.3877822371 B2 B2 (3) 9 5 0.8749801031 23.8096163480 A1 A1 (1) 10 6 1.1733603581 31.9290231485 A1 A1 (1) 11 14 1.2026743696 32.7267045635 B1 B1 (2) 12 20 1.2714900513 34.5992899801 B2 B2 (3) 13 7 1.5534229528 42.2711378265 A1 A1 (1) 14 24 1.6036455317 43.6377750024 A2 A2 (4) 15 15 1.7999981569 48.9808458418 B1 B1 (2) 16 8 2.0339164840 55.3461398716 A1 A1 (1) 17 21 2.0660138051 56.2195596184 B2 B2 (3) 18 22 2.5471346401 69.3116316087 B2 B2 (3) 19 9 2.6066249199 70.9304578337 A1 A1 (1) 20 16 3.3350154482 90.7511360073 B1 B1 (2) 21 25 3.3765755838 91.8820541615 A2 A2 (4) 22 10 3.5723929345 97.2105593238 A1 A1 (1) 23 11 3.9396204954 107.2034120835 A1 A1 (1) 24 23 4.2394926338 115.3634154290 B2 B2 (3) 25 12 26.0898121083 709.9457630202 A1 A1 (1) VSCF finished. @CHECKOUT-I, Total execution time : 0.0300 seconds. in runit xvscf 0 GETMEM: Allocated 24 MB of memory in. Full RHF integral transformation Transformation of IIII integrals : 1 pass through the AO integral file was required. 3047 AO integrals were read. 3548 MO integrals were written to HF2. Transformation of IIJJ integrals : 1 pass through the AO integral file was required. 3309 AO integrals were read. 3592 MO integrals were written to HF2. Transformation of IJIJ integrals : 1 pass through the AO integral file was required. 5200 AO integrals were read. 5593 MO integrals were written to HF2. Transformation of IJKL integrals : 1 pass through the AO integral file was required. 1891 AO integrals were read. 2016 MO integrals were written to HF2. Summary of active molecular orbitals: ------------------------------------------------------------------------ Index Eigenvalue Symmetry Index Eigenvalue Symmetry ------------------------------------------------------------------------ 1 -20.5532142 1 14 26.0898121 1 2 -1.3314198 1 15 1.2026744 2 3 -0.5684875 1 16 1.7999982 2 4 -0.4933846 2 17 3.3350154 2 5 -0.6927529 3 18 0.2559649 3 6 0.1910081 1 19 0.7859801 3 7 0.8749801 1 20 1.2714901 3 8 1.1733604 1 21 2.0660138 3 9 1.5534230 1 22 2.5471346 3 10 2.0339165 1 23 4.2394926 3 11 2.6066249 1 24 1.6036455 4 12 3.5723929 1 25 3.3765756 4 13 3.9396205 1 ------------------------------------------------------------------------ @CHECKOUT-I, Total execution time : 0.0100 seconds. in runit xvtran 0 GETMEM: Allocated 24 MB of memory in. Processing integrals for CCSD calculation. @GMOIAA-I, Processing MO integrals for spin case AA. @GMOIAA-I, Generation of integral list completed. TYPE NUMBER ---- -------- PPPP 6126 PPPH 5760 PPHH 1431 PHPH 933 PHHH 450 HHHH 49 TOTAL 14749 compressed abcd list will be used compressed abcd list will be used @FORMT2-I, Second-order MBPT correlation energies: ---------------------------------------------- E(SCF) = -76.013954914238 a.u. E2(AA) = -0.026027828696 a.u. E2(AB) = -0.165434011882 a.u. E2(TOT) = -0.217489669275 a.u. Total MBPT(2) energy = -76.231444583512 a.u. ---------------------------------------------- Largest T2 amplitudes for spin case AB: _ _ _ _ _ _ i j a b i j a b i j a b ----------------------------------------------------------------------------- [ 4 4 15 15]-0.04708 [ 3 3 8 8]-0.03228 [ 5 5 19 19]-0.03025 [ 4 3 15 8]-0.02927 [ 3 4 8 15]-0.02927 [ 5 5 18 18]-0.02720 [ 5 4 20 15]-0.02382 [ 4 5 15 20]-0.02382 [ 5 4 18 15]-0.02321 [ 4 5 15 18]-0.02321 [ 5 5 7 7]-0.02316 [ 5 5 20 20]-0.02212 [ 3 3 19 19]-0.02199 [ 5 3 18 8]-0.01879 [ 3 5 8 18]-0.01879 ----------------------------------------------------------------------------- Norm of T2AB vector ( 2762 symmetry allowed elements): 0.1943678416. ----------------------------------------------------------------------------- @CHECKOUT-I, Total execution time : 0.0100 seconds. in runit xintprc 0 GETMEM: Allocated 24 MB of memory in. CCSD energy will be calculated. Correlation energies computed from initial T amplitudes: Initial T amplitudes: Largest T2 amplitudes for spin case AB: _ _ _ _ _ _ i j a b i j a b i j a b ----------------------------------------------------------------------------- [ 4 4 15 15]-0.04708 [ 3 3 8 8]-0.03228 [ 5 5 19 19]-0.03025 [ 4 3 15 8]-0.02927 [ 3 4 8 15]-0.02927 [ 5 5 18 18]-0.02720 [ 5 4 20 15]-0.02382 [ 4 5 15 20]-0.02382 [ 5 4 18 15]-0.02321 [ 4 5 15 18]-0.02321 [ 5 5 7 7]-0.02316 [ 5 5 20 20]-0.02212 [ 3 3 19 19]-0.02199 [ 5 3 18 8]-0.01879 [ 3 5 8 18]-0.01879 ----------------------------------------------------------------------------- Norm of T2AB vector ( 2762 symmetry allowed elements): 0.1943678416. ----------------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0260278 a.u. The AB contribution to the correlation energy is: -0.1654340 a.u. The total correlation energy is -0.217489669275 a.u. W(mnij) AB contribution = 0.0285958426 a.u. W(abef) AB contribution = 0.0311934788 a.u. W(mbej) AB contribution = -0.0754292277 a.u. After 1 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0003471958 0.0058782457 5 22 T2 AA 0.0000208439 0.0034498052 5 4 18 15 T2 AB 0.0000084790-0.0036873033 5 5 19 19 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0239253 a.u. The AB contribution to the correlation energy is: -0.1749004 a.u. The total correlation energy is -0.222751038557 a.u. Convergence information after 1 iterations: Largest element of residual vector : 0.58782457E-02. Largest element of DIIS residual : 0.58782457E-02. W(mnij) AB contribution = 0.0326026186 a.u. W(abef) AB contribution = 0.0356156737 a.u. W(mbej) AB contribution = -0.0911158574 a.u. After 2 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000665042-0.0008749277 2 6 T2 AA 0.0000034549 0.0005361994 4 3 15 8 T2 AB 0.0000033314-0.0018514893 5 5 18 18 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0235386 a.u. The AB contribution to the correlation energy is: -0.1790242 a.u. The total correlation energy is -0.226101423223 a.u. Convergence information after 2 iterations: Largest element of residual vector : -0.18514893E-02. Largest element of DIIS residual : -0.21898271E-02. W(mnij) AB contribution = 0.0353280905 a.u. W(abef) AB contribution = 0.0384787783 a.u. W(mbej) AB contribution = -0.1002210369 a.u. After 3 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000330975 0.0008279190 3 6 T2 AA 0.0000015932 0.0002821734 5 4 18 15 T2 AB 0.0000007606-0.0003620674 5 5 19 18 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0232691 a.u. The AB contribution to the correlation energy is: -0.1804632 a.u. The total correlation energy is -0.227001510567 a.u. Convergence information after 3 iterations: Largest element of residual vector : 0.82791903E-03. Largest element of DIIS residual : 0.71125881E-03. W(mnij) AB contribution = 0.0359034899 a.u. W(abef) AB contribution = 0.0390761113 a.u. W(mbej) AB contribution = -0.1023553673 a.u. After 4 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000062497 0.0001639937 3 6 T2 AA 0.0000002385-0.0000362370 5 3 18 7 T2 AB 0.0000001808-0.0001329215 5 5 18 18 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0231906 a.u. The AB contribution to the correlation energy is: -0.1808996 a.u. The total correlation energy is -0.227280702328 a.u. Convergence information after 4 iterations: Largest element of residual vector : 0.16399367E-03. Largest element of DIIS residual : 0.94589802E-04. W(mnij) AB contribution = 0.0359735774 a.u. W(abef) AB contribution = 0.0391434498 a.u. W(mbej) AB contribution = -0.1025936661 a.u. After 5 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000033974 0.0001160492 3 6 T2 AA 0.0000000512-0.0000105387 5 3 18 7 T2 AB 0.0000000377 0.0000229525 5 5 6 6 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0231767 a.u. The AB contribution to the correlation energy is: -0.1809443 a.u. The total correlation energy is -0.227297697823 a.u. Convergence information after 5 iterations: Largest element of residual vector : 0.11604925E-03. Largest element of DIIS residual : 0.77957640E-04. Largest T1 amplitudes for spin case AA: i a i a i a ----------------------------------------------------------------------------- [ 5 22 ] 0.00713 [ 3 6 ] 0.00700 [ 5 18 ]-0.00583 [ 5 20 ] 0.00526 [ 3 11 ]-0.00479 [ 2 8 ]-0.00426 [ 2 6 ]-0.00372 [ 3 7 ] 0.00307 [ 4 16 ]-0.00298 [ 3 9 ] 0.00290 [ 2 11 ] 0.00283 [ 4 15 ]-0.00282 [ 2 10 ] 0.00237 [ 5 19 ]-0.00199 [ 2 13 ] 0.00086 ----------------------------------------------------------------------------- Norm of T1AA vector ( 36 symmetry allowed elements): 0.0164817017. ----------------------------------------------------------------------------- Largest T2 amplitudes for spin case AB: _ _ _ _ _ _ i j a b i j a b i j a b ----------------------------------------------------------------------------- [ 4 4 15 15]-0.05125 [ 5 5 19 19]-0.03627 [ 3 3 8 8]-0.03484 [ 5 5 18 18]-0.03053 [ 4 3 15 8]-0.02858 [ 3 4 8 15]-0.02858 [ 5 5 7 7]-0.02796 [ 3 3 19 19]-0.02597 [ 5 4 20 15]-0.02329 [ 4 5 15 20]-0.02329 [ 5 5 20 20]-0.02273 [ 5 4 18 15]-0.02183 [ 4 5 15 18]-0.02183 [ 5 3 7 19] 0.02162 [ 3 5 19 7] 0.02162 ----------------------------------------------------------------------------- Norm of T2AB vector ( 2762 symmetry allowed elements): 0.2166369572. ----------------------------------------------------------------------------- W(mnij) AB contribution = 0.0359835844 a.u. W(abef) AB contribution = 0.0391544363 a.u. W(mbej) AB contribution = -0.1026300950 a.u. After 6 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000011996 0.0000401669 3 6 T2 AA 0.0000000134-0.0000026717 5 3 18 7 T2 AB 0.0000000118 0.0000089054 5 5 6 6 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0231743 a.u. The AB contribution to the correlation energy is: -0.1809514 a.u. The total correlation energy is -0.227300135609 a.u. Convergence information after 6 iterations: Largest element of residual vector : 0.40166924E-04. Largest element of DIIS residual : 0.16983992E-04. W(mnij) AB contribution = 0.0359802427 a.u. W(abef) AB contribution = 0.0391511969 a.u. W(mbej) AB contribution = -0.1026187775 a.u. After 7 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000004397 0.0000151207 3 6 T2 AA 0.0000000050 0.0000010389 4 3 15 6 T2 AB 0.0000000027-0.0000017030 3 3 6 6 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0231748 a.u. The AB contribution to the correlation energy is: -0.1809499 a.u. The total correlation energy is -0.227299496061 a.u. Convergence information after 7 iterations: Largest element of residual vector : 0.15120733E-04. Largest element of DIIS residual : 0.39878648E-05. W(mnij) AB contribution = 0.0359810333 a.u. W(abef) AB contribution = 0.0391521173 a.u. W(mbej) AB contribution = -0.1026211594 a.u. After 8 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000636 0.0000021453 3 6 T2 AA 0.0000000019 0.0000004927 5 3 18 6 T2 AB 0.0000000011 0.0000010787 5 5 18 18 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0231748 a.u. The AB contribution to the correlation energy is: -0.1809501 a.u. The total correlation energy is -0.227299675108 a.u. Convergence information after 8 iterations: Largest element of residual vector : 0.21452975E-05. Largest element of DIIS residual : 0.73329894E-06. W(mnij) AB contribution = 0.0359807221 a.u. W(abef) AB contribution = 0.0391517908 a.u. W(mbej) AB contribution = -0.1026200882 a.u. After 9 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000116 0.0000003782 3 6 T2 AA 0.0000000005 0.0000001159 5 3 18 6 T2 AB 0.0000000003-0.0000002522 5 5 6 6 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0231749 a.u. The AB contribution to the correlation energy is: -0.1809499 a.u. The total correlation energy is -0.227299646836 a.u. Convergence information after 9 iterations: Largest element of residual vector : 0.37815545E-06. Largest element of DIIS residual : -0.15895928E-06. W(mnij) AB contribution = 0.0359807025 a.u. W(abef) AB contribution = 0.0391517691 a.u. W(mbej) AB contribution = -0.1026199842 a.u. After 10 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000024 0.0000000702 3 6 T2 AA 0.0000000001 0.0000000252 5 3 19 6 T2 AB 0.0000000001 0.0000000524 5 5 18 18 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0231749 a.u. The AB contribution to the correlation energy is: -0.1809498 a.u. The total correlation energy is -0.227299623110 a.u. Convergence information after 10 iterations: Largest element of residual vector : 0.70198017E-07. Largest element of DIIS residual : -0.50303972E-07. Largest T1 amplitudes for spin case AA: i a i a i a ----------------------------------------------------------------------------- [ 5 22 ] 0.00713 [ 3 6 ] 0.00710 [ 5 18 ]-0.00581 [ 5 20 ] 0.00526 [ 3 11 ]-0.00479 [ 2 8 ]-0.00426 [ 2 6 ]-0.00370 [ 3 7 ] 0.00309 [ 4 16 ]-0.00298 [ 3 9 ] 0.00290 [ 2 11 ] 0.00283 [ 4 15 ]-0.00282 [ 2 10 ] 0.00237 [ 5 19 ]-0.00198 [ 2 13 ] 0.00087 ----------------------------------------------------------------------------- Norm of T1AA vector ( 36 symmetry allowed elements): 0.0165164810. ----------------------------------------------------------------------------- Largest T2 amplitudes for spin case AB: _ _ _ _ _ _ i j a b i j a b i j a b ----------------------------------------------------------------------------- [ 4 4 15 15]-0.05125 [ 5 5 19 19]-0.03627 [ 3 3 8 8]-0.03484 [ 5 5 18 18]-0.03053 [ 4 3 15 8]-0.02858 [ 3 4 8 15]-0.02858 [ 5 5 7 7]-0.02795 [ 3 3 19 19]-0.02597 [ 5 4 20 15]-0.02329 [ 4 5 15 20]-0.02329 [ 5 5 20 20]-0.02273 [ 5 4 18 15]-0.02183 [ 4 5 15 18]-0.02183 [ 5 3 7 19] 0.02162 [ 3 5 19 7] 0.02162 ----------------------------------------------------------------------------- Norm of T2AB vector ( 2762 symmetry allowed elements): 0.2166295658. ----------------------------------------------------------------------------- W(mnij) AB contribution = 0.0359806784 a.u. W(abef) AB contribution = 0.0391517452 a.u. W(mbej) AB contribution = -0.1026199062 a.u. After 11 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000005-0.0000000115 3 6 T2 AA 0.0000000000 0.0000000033 5 3 18 6 T2 AB 0.0000000000-0.0000000105 3 3 18 18 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0231749 a.u. The AB contribution to the correlation energy is: -0.1809498 a.u. The total correlation energy is -0.227299618322 a.u. Convergence information after 11 iterations: Largest element of residual vector : -0.11546937E-07. Largest element of DIIS residual : -0.93705237E-08. W(mnij) AB contribution = 0.0359806789 a.u. W(abef) AB contribution = 0.0391517457 a.u. W(mbej) AB contribution = -0.1026199063 a.u. After 12 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000002 0.0000000037 3 6 T2 AA 0.0000000000 0.0000000007 5 3 18 6 T2 AB 0.0000000000 0.0000000030 3 3 6 6 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0231749 a.u. The AB contribution to the correlation energy is: -0.1809498 a.u. The total correlation energy is -0.227299617575 a.u. Convergence information after 12 iterations: Largest element of residual vector : 0.37239870E-08. Largest element of DIIS residual : 0.24426943E-08. W(mnij) AB contribution = 0.0359806784 a.u. W(abef) AB contribution = 0.0391517452 a.u. W(mbej) AB contribution = -0.1026199045 a.u. After 13 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000000 0.0000000007 3 6 T2 AA 0.0000000000 0.0000000001 3 2 8 6 T2 AB 0.0000000000-0.0000000006 3 3 18 18 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0231749 a.u. The AB contribution to the correlation energy is: -0.1809498 a.u. The total correlation energy is -0.227299617449 a.u. Convergence information after 13 iterations: Largest element of residual vector : 0.69012207E-09. Largest element of DIIS residual : -0.40603511E-09. W(mnij) AB contribution = 0.0359806784 a.u. W(abef) AB contribution = 0.0391517452 a.u. W(mbej) AB contribution = -0.1026199045 a.u. After 14 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000000 0.0000000006 3 6 T2 AA 0.0000000000 0.0000000000 5 2 19 6 T2 AB 0.0000000000 0.0000000001 5 5 6 6 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0231749 a.u. The AB contribution to the correlation energy is: -0.1809498 a.u. The total correlation energy is -0.227299617479 a.u. Convergence information after 14 iterations: Largest element of residual vector : 0.56968595E-09. Largest element of DIIS residual : 0.35500804E-09. W(mnij) AB contribution = 0.0359806784 a.u. W(abef) AB contribution = 0.0391517453 a.u. W(mbej) AB contribution = -0.1026199046 a.u. After 15 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000000 0.0000000002 3 6 T2 AA 0.0000000000 0.0000000000 5 3 18 7 T2 AB 0.0000000000 0.0000000000 5 3 6 18 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0231749 a.u. The AB contribution to the correlation energy is: -0.1809498 a.u. The total correlation energy is -0.227299617486 a.u. Convergence information after 15 iterations: Largest element of residual vector : 0.16144561E-09. Largest element of DIIS residual : 0.50356044E-10. Largest T1 amplitudes for spin case AA: i a i a i a ----------------------------------------------------------------------------- [ 5 22 ] 0.00713 [ 3 6 ] 0.00710 [ 5 18 ]-0.00581 [ 5 20 ] 0.00526 [ 3 11 ]-0.00479 [ 2 8 ]-0.00426 [ 2 6 ]-0.00370 [ 3 7 ] 0.00309 [ 4 16 ]-0.00298 [ 3 9 ] 0.00290 [ 2 11 ] 0.00283 [ 4 15 ]-0.00282 [ 2 10 ] 0.00237 [ 5 19 ]-0.00198 [ 2 13 ] 0.00087 ----------------------------------------------------------------------------- Norm of T1AA vector ( 36 symmetry allowed elements): 0.0165164705. ----------------------------------------------------------------------------- Largest T2 amplitudes for spin case AB: _ _ _ _ _ _ i j a b i j a b i j a b ----------------------------------------------------------------------------- [ 4 4 15 15]-0.05125 [ 5 5 19 19]-0.03627 [ 3 3 8 8]-0.03484 [ 5 5 18 18]-0.03053 [ 4 3 15 8]-0.02858 [ 3 4 8 15]-0.02858 [ 5 5 7 7]-0.02795 [ 3 3 19 19]-0.02597 [ 5 4 20 15]-0.02329 [ 4 5 15 20]-0.02329 [ 5 5 20 20]-0.02273 [ 5 4 18 15]-0.02183 [ 4 5 15 18]-0.02183 [ 5 3 7 19] 0.02162 [ 3 5 19 7] 0.02162 ----------------------------------------------------------------------------- Norm of T2AB vector ( 2762 symmetry allowed elements): 0.2166295656. ----------------------------------------------------------------------------- W(mnij) AB contribution = 0.0359806784 a.u. W(abef) AB contribution = 0.0391517453 a.u. W(mbej) AB contribution = -0.1026199047 a.u. After 16 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000000 0.0000000000 3 6 T2 AA 0.0000000000 0.0000000000 5 4 18 15 T2 AB 0.0000000000 0.0000000000 5 3 6 18 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0231749 a.u. The AB contribution to the correlation energy is: -0.1809498 a.u. The total correlation energy is -0.227299617494 a.u. Convergence information after 16 iterations: Largest element of residual vector : 0.43717845E-10. Largest element of DIIS residual : 0.15368324E-10. W(mnij) AB contribution = 0.0359806784 a.u. W(abef) AB contribution = 0.0391517453 a.u. W(mbej) AB contribution = -0.1026199047 a.u. After 17 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000000 0.0000000000 3 6 T2 AA 0.0000000000 0.0000000000 5 4 18 15 T2 AB 0.0000000000 0.0000000000 5 5 6 6 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0231749 a.u. The AB contribution to the correlation energy is: -0.1809498 a.u. The total correlation energy is -0.227299617496 a.u. Convergence information after 17 iterations: Largest element of residual vector : 0.63676399E-11. Largest element of DIIS residual : 0.27158470E-11. W(mnij) AB contribution = 0.0359806784 a.u. W(abef) AB contribution = 0.0391517453 a.u. W(mbej) AB contribution = -0.1026199047 a.u. After 18 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000000 0.0000000000 5 18 T2 AA 0.0000000000 0.0000000000 5 3 19 6 T2 AB 0.0000000000 0.0000000000 5 5 6 6 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0231749 a.u. The AB contribution to the correlation energy is: -0.1809498 a.u. The total correlation energy is -0.227299617497 a.u. Convergence information after 18 iterations: Largest element of residual vector : 0.13801954E-11. Largest element of DIIS residual : -0.84271487E-12. W(mnij) AB contribution = 0.0359806784 a.u. W(abef) AB contribution = 0.0391517453 a.u. W(mbej) AB contribution = -0.1026199047 a.u. After 19 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000000 0.0000000000 3 6 T2 AA 0.0000000000 0.0000000000 5 3 18 6 T2 AB 0.0000000000 0.0000000000 3 3 6 6 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0231749 a.u. The AB contribution to the correlation energy is: -0.1809498 a.u. The total correlation energy is -0.227299617497 a.u. Convergence information after 19 iterations: Largest element of residual vector : 0.58155737E-12. Largest element of DIIS residual : 0.37431806E-12. Amplitude equations converged in 19iterations. The AA contribution to the correlation energy is: -0.0231749 a.u. The AB contribution to the correlation energy is: -0.1809498 a.u. The total correlation energy is -0.227299617497 a.u. The CC iterations have converged. Summary of iterative solution of CC equations ----------------------------------------------------------- Correlation Total Iteration Energy Energy ----------------------------------------------------------- 0 -0.217489669275 -76.231444583512 DIIS 1 -0.222751038557 -76.236705952795 DIIS 2 -0.226101423223 -76.240056337460 DIIS 3 -0.227001510567 -76.240956424804 DIIS 4 -0.227280702328 -76.241235616566 DIIS 5 -0.227297697823 -76.241252612060 DIIS 6 -0.227300135609 -76.241255049847 DIIS 7 -0.227299496061 -76.241254410299 DIIS 8 -0.227299675108 -76.241254589346 DIIS 9 -0.227299646836 -76.241254561073 DIIS 10 -0.227299623110 -76.241254537348 DIIS 11 -0.227299618322 -76.241254532560 DIIS 12 -0.227299617575 -76.241254531813 DIIS 13 -0.227299617449 -76.241254531686 DIIS 14 -0.227299617479 -76.241254531717 DIIS 15 -0.227299617486 -76.241254531723 DIIS 16 -0.227299617494 -76.241254531732 DIIS 17 -0.227299617496 -76.241254531734 DIIS 18 -0.227299617497 -76.241254531734 DIIS 19 -0.227299617497 -76.241254531734 DIIS ----------------------------------------------------------- A miracle has come to pass. The CC iterations have converged. @CHECKOUT-I, Total execution time : 0.1400 seconds. in runit xvcc 0 GETMEM: Allocated 24 MB of memory in. there are 0 more gradients @CHECKOUT-I, Total execution time : 0.0000 seconds. in runit xsymcor 0 JODA beginning optimization cycle # 4. Retrieving information from last optimization cycle. OriVec is 0.00000000000000D+000 -1.00000000000000 -1.56190400513351D-016 -2 Internal coordinate forces and energy gradients (atomic units): R dV/dR R dV/dR R dV/dR [R ] 1.81959 -0.0001025 [R ] 1.81959 -0.0001025 [A ] 1.79347 -0.0000697 Hessian from cycle 3 read. BFGS update using last two gradients and previous step. @EFOL-I, Current internal coordinate Hessian written to FCMINT. There are 2 independent internal coordinates which will be optimized. Hessian matrix in totally symmetric symmetry coordinates: R A R 0.545248 0.044828 A 0.044828 0.173455 The eigenvectors of the Hessian matrix: 1 2 R 0.118038 0.993009 A -0.993009 0.118038 The eigenvalues of the Hessian matrix: 0.16813 0.55058 Gradients along Hessian eigenvectors: 0.00005 -0.00015 There are 0 negative eigenvalues. Shift Parameter Lambda(n)=-0.0000001. MANR scale factor for NR step is 1.000 for R . Summary of Optimization Cycle: The maximum unscaled step is: 0.00038. Scale factor set to: 1.00000. Forces are in hartree/bohr and hartree/radian. Parameter values are in Angstroms and degrees. -------------------------------------------------------------------------- Parameter dV/dR Step Rold Rnew -------------------------------------------------------------------------- R -0.0001025217 0.0000890503 0.9628830960 0.9629721462 A -0.0000697274 0.0195094363 102.7580411454 102.7775505817 -------------------------------------------------------------------------- Minimum force: 0.000069727 / RMS force: 0.000087672 9 150 1 Updating structure... Rotational constants (in cm-1): 9.4298766682 14.7709733723 26.0786248383 Rotational constants (in MHz): 282700.6301058630 442822.7034707907 781817.6136844511 ---------------------------------------------------------------- Z-matrix Atomic Coordinates (in bohr) Symbol Number X Y Z ---------------------------------------------------------------- O 8 0.00000000 0.00000000 0.12708896 H 1 0.00000000 -1.42195257 -1.00849703 H 1 0.00000000 1.42195257 -1.00849703 ---------------------------------------------------------------- Interatomic distance matrix (Angstroms) O H H [ 1] [ 2] [ 3] O [ 1] 0.00000 H [ 2] 0.96297 0.00000 H [ 3] 0.96297 1.50493 0.00000 Rotational constants (in cm-1): 9.4298766682 26.0786248383 14.7709733723 Rotational constants (in MHz): 282700.6301058630 781817.6136844510 442822.7034707906 There are 25 basis functions. GETMEM: Allocated 24 MB of memory in. @CHRTABLE-I, There are 4 unique irreducible representations. @CHRTABLE-I, There are 4 unique irreducible representations. @VIBINF-I, Symmetries species for nuclear motions: Irrep Label Total Vibrations Translations Rotations 1 A1 3.00 2.00 1.00 0.00 2 A2 1.00 0.00 0.00 1.00 3 B1 2.00 0.00 1.00 1.00 4 B2 3.00 1.00 1.00 1.00 @SETPTS-I, FCM evaluation limited to the following symmetries : 1 Total number of calculations required : 4 Number of single-point energy calculations : 4 Number of energy gradient calculations : 0 there are 1 more gradients @CHECKOUT-I, Total execution time : 0.0000 seconds. in runit xsymcor 0 JODA beginning optimization cycle # 5. 1 O 8 15.99491 2 H 1 1.00783 3 H 1 1.00783 Rotational constants (in cm-1): 9.4186595139 14.7709733723 25.9930139683 Rotational constants (in MHz): 282364.3482329375 442822.7034707906 779251.0640092865 @SYMMETRY-I, Point group has changed to C2v . There are 25 basis functions. in runit xjoda 0 One- and two-electron integrals over symmetry-adapted AOs are calculated. Spherical harmonics are used. Integrals less than 0.10E-13 are neglected. Basis function not normalized: Center (as ordered in MOL file): 1 Angular Momentum type : s Offset within angular momentum : 1 : 1.2653122098 Basis function not normalized: Center (as ordered in MOL file): 1 Angular Momentum type : p Offset within angular momentum : 1 : 1.4399227038 Basis function not normalized: Center (as ordered in MOL file): 2 Angular Momentum type : s Offset within angular momentum : 1 : 1.7013118403 Nuclear repulsion energy : 9.1383932768 a.u. required memory for a1 array 4002504 words required memory for a2 array 2008856 words GETMEM: Allocated 30 MB of memory in. @MOLECU-I, One electron integrals required 0.00000 seconds. @TWOEL-I, 3047 integrals of symmetry type I I I I @TWOEL-I, 5200 integrals of symmetry type I J I J @TWOEL-I, 3309 integrals of symmetry type I I J J @TWOEL-I, 1891 integrals of symmetry type I J K L @TWOEL-I, Total number of 2-e integrals 13447. @MOLECU-I, Two electron integrals required 0.07000 seconds. @CHECKOUT-I, Total execution time : 0.0800 seconds. in runit xvmol 0 GETMEM: Allocated 24 MB of memory in. @CHECKOUT-I, Total execution time : 0.0000 seconds. in runit xvmol2ja 0 There are 25 functions in the AO basis. There are 4 irreducible representations. Irrep # of functions 1 12 2 4 3 7 4 2 Parameters for SCF calculation: SCF reference function: RHF Maximum number of iterations: 150 Full symmetry point group: C2v Computational point group: C2v Initial density matrix: MOREAD SCF convergence tolerance: 10**(-12) DIIS convergence acceleration: ON Latest start for DIIS: 8 DIIS order: 6 Memory information: 73338 words required. Fock matrices are constructed from AO integral file. GETMEM: Allocated 0 MB of memory in. Initialization and symmetry analysis required 0.000 seconds. @INITGES-I, Occupancies from core Hamiltonian: Alpha population by irrep: 3 1 1 0 Beta population by irrep: 3 1 1 0 -------------------------------------------------------------------- Iteration Total Energy Largest Density Difference -------------------------------------------------------------------- processed 3047 ao basis integrals from 6 buffers. processed 3309 ao basis integrals from 6 buffers. processed 5200 ao basis integrals from 9 buffers. 0 9.1383932768 0.0000000000D+00 current occupation vector 3 1 1 0 3 1 1 0 processed 3047 ao basis integrals from 6 buffers. processed 3309 ao basis integrals from 6 buffers. processed 5200 ao basis integrals from 9 buffers. 1 -67.9444706943 0.2682609952D+01 largest error matrix element: 0.3960344967D+01 norm of error vector: 0.1041098647D+02 current occupation vector 3 1 1 0 3 1 1 0 processed 3047 ao basis integrals from 6 buffers. processed 3309 ao basis integrals from 6 buffers. processed 5200 ao basis integrals from 9 buffers. 2 -69.7181825165 0.5505085110D+01 largest error matrix element: 0.1523334737D+01 norm of error vector: 0.5263459430D+01 current occupation vector 3 0 2 0 3 0 2 0 processed 3047 ao basis integrals from 6 buffers. processed 3309 ao basis integrals from 6 buffers. processed 5200 ao basis integrals from 9 buffers. 3 -73.1522029112 0.5500361931D+01 largest error matrix element: -0.1421905779D+01 norm of error vector: 0.5242800152D+01 current occupation vector 3 1 1 0 3 1 1 0 processed 3047 ao basis integrals from 6 buffers. processed 3309 ao basis integrals from 6 buffers. processed 5200 ao basis integrals from 9 buffers. 4 -73.3595785465 0.3011062225D+01 largest error matrix element: 0.1134629603D+01 norm of error vector: 0.3966439105D+01 current occupation vector 4 0 1 0 4 0 1 0 processed 3047 ao basis integrals from 6 buffers. processed 3309 ao basis integrals from 6 buffers. processed 5200 ao basis integrals from 9 buffers. 5 -74.6219139076 0.2898259936D+01 largest error matrix element: 0.1150600624D+01 norm of error vector: 0.3910853448D+01 current occupation vector 3 1 1 0 3 1 1 0 processed 3047 ao basis integrals from 6 buffers. processed 3309 ao basis integrals from 6 buffers. processed 5200 ao basis integrals from 9 buffers. 6 -75.4804937213 0.1095037298D+01 largest error matrix element: -0.7926733104D+00 norm of error vector: 0.2420419643D+01 current occupation vector 3 1 1 0 3 1 1 0 processed 3047 ao basis integrals from 6 buffers. processed 3309 ao basis integrals from 6 buffers. processed 5200 ao basis integrals from 9 buffers. 7 -75.8227932705 0.5995524199D+00 largest error matrix element: -0.4652568256D+00 norm of error vector: 0.1556761556D+01 current occupation vector 3 1 1 0 3 1 1 0 processed 3047 ao basis integrals from 6 buffers. processed 3309 ao basis integrals from 6 buffers. processed 5200 ao basis integrals from 9 buffers. 8 -75.9470083039 0.3809532257D+00 largest error matrix element: 0.2922547201D+00 norm of error vector: 0.8945500280D+00 current occupation vector 3 1 1 0 3 1 1 0 processed 3047 ao basis integrals from 6 buffers. processed 3309 ao basis integrals from 6 buffers. processed 5200 ao basis integrals from 9 buffers. 9 -76.0139308727 0.1400676569D+00 largest error matrix element: -0.2271218111D-02 norm of error vector: 0.6886629729D-02 current occupation vector 3 1 1 0 3 1 1 0 processed 3047 ao basis integrals from 6 buffers. processed 3309 ao basis integrals from 6 buffers. processed 5200 ao basis integrals from 9 buffers. 10 -76.0139418904 0.2245213315D-02 largest error matrix element: -0.1188824631D-02 norm of error vector: 0.2865925851D-02 current occupation vector 3 1 1 0 3 1 1 0 processed 3047 ao basis integrals from 6 buffers. processed 3309 ao basis integrals from 6 buffers. processed 5200 ao basis integrals from 9 buffers. 11 -76.0139433413 0.9350569178D-03 largest error matrix element: 0.1258954439D-03 norm of error vector: 0.3419861383D-03 current occupation vector 3 1 1 0 3 1 1 0 processed 3047 ao basis integrals from 6 buffers. processed 3309 ao basis integrals from 6 buffers. processed 5200 ao basis integrals from 9 buffers. 12 -76.0139433775 0.1520927183D-03 largest error matrix element: 0.1842097834D-04 norm of error vector: 0.4570494110D-04 current occupation vector 3 1 1 0 3 1 1 0 processed 3047 ao basis integrals from 6 buffers. processed 3309 ao basis integrals from 6 buffers. processed 5200 ao basis integrals from 9 buffers. 13 -76.0139433779 0.1818884564D-04 largest error matrix element: -0.2640807115D-05 norm of error vector: 0.6954837956D-05 current occupation vector 3 1 1 0 3 1 1 0 processed 3047 ao basis integrals from 6 buffers. processed 3309 ao basis integrals from 6 buffers. processed 5200 ao basis integrals from 9 buffers. 14 -76.0139433779 0.2898913083D-05 largest error matrix element: 0.5148626558D-06 norm of error vector: 0.1254730310D-05 current occupation vector 3 1 1 0 3 1 1 0 processed 3047 ao basis integrals from 6 buffers. processed 3309 ao basis integrals from 6 buffers. processed 5200 ao basis integrals from 9 buffers. 15 -76.0139433779 0.5346609403D-06 largest error matrix element: 0.1087446683D-06 norm of error vector: 0.3367208986D-06 current occupation vector 3 1 1 0 3 1 1 0 processed 3047 ao basis integrals from 6 buffers. processed 3309 ao basis integrals from 6 buffers. processed 5200 ao basis integrals from 9 buffers. 16 -76.0139433779 0.1106837175D-06 largest error matrix element: -0.1910978320D-07 norm of error vector: 0.6592433678D-07 current occupation vector 3 1 1 0 3 1 1 0 processed 3047 ao basis integrals from 6 buffers. processed 3309 ao basis integrals from 6 buffers. processed 5200 ao basis integrals from 9 buffers. 17 -76.0139433779 0.3136718774D-07 largest error matrix element: -0.3418883612D-08 norm of error vector: 0.1156827911D-07 current occupation vector 3 1 1 0 3 1 1 0 processed 3047 ao basis integrals from 6 buffers. processed 3309 ao basis integrals from 6 buffers. processed 5200 ao basis integrals from 9 buffers. 18 -76.0139433779 0.4342869953D-08 largest error matrix element: 0.1768782822D-08 norm of error vector: 0.5042108560D-08 current occupation vector 3 1 1 0 3 1 1 0 processed 3047 ao basis integrals from 6 buffers. processed 3309 ao basis integrals from 6 buffers. processed 5200 ao basis integrals from 9 buffers. 19 -76.0139433779 0.1308542386D-08 largest error matrix element: -0.1799592667D-09 norm of error vector: 0.4793298828D-09 current occupation vector 3 1 1 0 3 1 1 0 processed 3047 ao basis integrals from 6 buffers. processed 3309 ao basis integrals from 6 buffers. processed 5200 ao basis integrals from 9 buffers. 20 -76.0139433779 0.1511313297D-09 largest error matrix element: 0.3434903721D-10 norm of error vector: 0.1156446694D-09 current occupation vector 3 1 1 0 3 1 1 0 processed 3047 ao basis integrals from 6 buffers. processed 3309 ao basis integrals from 6 buffers. processed 5200 ao basis integrals from 9 buffers. 21 -76.0139433779 0.4145289667D-10 largest error matrix element: 0.8980538368D-11 norm of error vector: 0.2216252416D-10 current occupation vector 3 1 1 0 3 1 1 0 processed 3047 ao basis integrals from 6 buffers. processed 3309 ao basis integrals from 6 buffers. processed 5200 ao basis integrals from 9 buffers. 22 -76.0139433779 0.9476086582D-11 largest error matrix element: -0.1800989394D-11 norm of error vector: 0.3587362155D-11 current occupation vector 3 1 1 0 3 1 1 0 processed 3047 ao basis integrals from 6 buffers. processed 3309 ao basis integrals from 6 buffers. processed 5200 ao basis integrals from 9 buffers. 23 -76.0139433779 0.1800226634D-11 largest error matrix element: -0.2580032176D-12 norm of error vector: 0.6112022567D-12 current occupation vector 3 1 1 0 3 1 1 0 SCF has converged. processed 3047 ao basis integrals from 6 buffers. processed 3309 ao basis integrals from 6 buffers. processed 5200 ao basis integrals from 9 buffers. E(SCF)= -76.0139433779 0.2738920202D-12 Eigenvector printing suppressed. @PUTMOS-I, Writing converged MOs to NEWMOS. @PUTMOS-I, Symmetry 1 Full 3 Partial 0 @PUTMOS-I, Symmetry 2 Full 1 Partial 0 @PUTMOS-I, Symmetry 3 Full 1 Partial 3 @PUTMOS-I, Symmetry 4 Full 0 Partial 2 @PUTMOS-I, NEWMOS already exists and will be deleted. @PRJDEN-I, Analyzing reference function density. Trace of projected alpha density matrix = 1.000000000 Alpha part of wavefunction is symmetric. ORBITAL EIGENVALUES (ALPHA) (1H = 27.2116089 eV) MO # E(hartree) E(eV) FULLSYM COMPSYM ---- -------------------- -------------------- ------- --------- 1 1 -20.5532852200 -559.2879587435 A1 A1 (1) 2 2 -1.3315443322 -36.2334635824 A1 A1 (1) 3 17 -0.6924914015 -18.8438051750 B2 B2 (3) 4 3 -0.5687800128 -15.4774192497 A1 A1 (1) 5 13 -0.4934362811 -13.4271950909 B1 B1 (2) +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ 6 4 0.1909773813 5.1968018058 A1 A1 (1) 7 18 0.2559831611 6.9657136607 B2 B2 (3) 8 19 0.7855100832 21.3749931618 B2 B2 (3) 9 5 0.8756433986 23.8276656867 A1 A1 (1) 10 6 1.1734927125 31.9326247246 A1 A1 (1) 11 14 1.2026386428 32.7257323790 B1 B1 (2) 12 20 1.2716194570 34.6028113170 B2 B2 (3) 13 7 1.5519203292 42.2302490206 A1 A1 (1) 14 24 1.6041361711 43.6511260902 A2 A2 (4) 15 15 1.7991988465 48.9590953202 B1 B1 (2) 16 8 2.0336503151 55.3388969859 A1 A1 (1) 17 21 2.0670044436 56.2465164873 B2 B2 (3) 18 22 2.5468758258 69.3045888548 B2 B2 (3) 19 9 2.6068902164 70.9376769805 A1 A1 (1) 20 16 3.3357946694 90.7723398708 B1 B1 (2) 21 25 3.3760292307 91.8671870160 A2 A2 (4) 22 10 3.5728521888 97.2230563717 A1 A1 (1) 23 11 3.9386026962 107.1757161283 A1 A1 (1) 24 23 4.2403318570 115.3862520429 B2 B2 (3) 25 12 26.0897474430 709.9440033712 A1 A1 (1) VSCF finished. @CHECKOUT-I, Total execution time : 0.0400 seconds. in runit xvscf 0 GETMEM: Allocated 24 MB of memory in. Full RHF integral transformation Transformation of IIII integrals : 1 pass through the AO integral file was required. 3047 AO integrals were read. 3548 MO integrals were written to HF2. Transformation of IIJJ integrals : 1 pass through the AO integral file was required. 3309 AO integrals were read. 3592 MO integrals were written to HF2. Transformation of IJIJ integrals : 1 pass through the AO integral file was required. 5200 AO integrals were read. 5593 MO integrals were written to HF2. Transformation of IJKL integrals : 1 pass through the AO integral file was required. 1891 AO integrals were read. 2016 MO integrals were written to HF2. Summary of active molecular orbitals: ------------------------------------------------------------------------ Index Eigenvalue Symmetry Index Eigenvalue Symmetry ------------------------------------------------------------------------ 1 -20.5532852 1 14 26.0897474 1 2 -1.3315443 1 15 1.2026386 2 3 -0.5687800 1 16 1.7991988 2 4 -0.4934363 2 17 3.3357947 2 5 -0.6924914 3 18 0.2559832 3 6 0.1909774 1 19 0.7855101 3 7 0.8756434 1 20 1.2716195 3 8 1.1734927 1 21 2.0670044 3 9 1.5519203 1 22 2.5468758 3 10 2.0336503 1 23 4.2403319 3 11 2.6068902 1 24 1.6041362 4 12 3.5728522 1 25 3.3760292 4 13 3.9386027 1 ------------------------------------------------------------------------ @CHECKOUT-I, Total execution time : 0.0100 seconds. in runit xvtran 0 GETMEM: Allocated 24 MB of memory in. Processing integrals for CCSD calculation. @GMOIAA-I, Processing MO integrals for spin case AA. @GMOIAA-I, Generation of integral list completed. TYPE NUMBER ---- -------- PPPP 6126 PPPH 5760 PPHH 1431 PHPH 933 PHHH 450 HHHH 49 TOTAL 14749 compressed abcd list will be used compressed abcd list will be used @FORMT2-I, Second-order MBPT correlation energies: ---------------------------------------------- E(SCF) = -76.013943377898 a.u. E2(AA) = -0.026029821648 a.u. E2(AB) = -0.165443364359 a.u. E2(TOT) = -0.217503007654 a.u. Total MBPT(2) energy = -76.231446385552 a.u. ---------------------------------------------- Largest T2 amplitudes for spin case AB: _ _ _ _ _ _ i j a b i j a b i j a b ----------------------------------------------------------------------------- [ 4 4 15 15]-0.04708 [ 3 3 8 8]-0.03221 [ 5 5 19 19]-0.03026 [ 4 3 15 8]-0.02924 [ 3 4 8 15]-0.02924 [ 5 5 18 18]-0.02723 [ 5 4 20 15]-0.02383 [ 4 5 15 20]-0.02383 [ 5 4 18 15]-0.02322 [ 4 5 15 18]-0.02322 [ 5 5 7 7]-0.02311 [ 5 5 20 20]-0.02213 [ 3 3 19 19]-0.02200 [ 5 3 18 8]-0.01877 [ 3 5 8 18]-0.01877 ----------------------------------------------------------------------------- Norm of T2AB vector ( 2762 symmetry allowed elements): 0.1943794045. ----------------------------------------------------------------------------- @CHECKOUT-I, Total execution time : 0.0100 seconds. in runit xintprc 0 GETMEM: Allocated 24 MB of memory in. CCSD energy will be calculated. Correlation energies computed from initial T amplitudes: Initial T amplitudes: Largest T2 amplitudes for spin case AB: _ _ _ _ _ _ i j a b i j a b i j a b ----------------------------------------------------------------------------- [ 4 4 15 15]-0.04708 [ 3 3 8 8]-0.03221 [ 5 5 19 19]-0.03026 [ 4 3 15 8]-0.02924 [ 3 4 8 15]-0.02924 [ 5 5 18 18]-0.02723 [ 5 4 20 15]-0.02383 [ 4 5 15 20]-0.02383 [ 5 4 18 15]-0.02322 [ 4 5 15 18]-0.02322 [ 5 5 7 7]-0.02311 [ 5 5 20 20]-0.02213 [ 3 3 19 19]-0.02200 [ 5 3 18 8]-0.01877 [ 3 5 8 18]-0.01877 ----------------------------------------------------------------------------- Norm of T2AB vector ( 2762 symmetry allowed elements): 0.1943794045. ----------------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0260298 a.u. The AB contribution to the correlation energy is: -0.1654434 a.u. The total correlation energy is -0.217503007654 a.u. W(mnij) AB contribution = 0.0285983998 a.u. W(abef) AB contribution = 0.0311972606 a.u. W(mbej) AB contribution = -0.0754357258 a.u. After 1 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0003473547 0.0058790422 5 22 T2 AA 0.0000208478 0.0034518473 5 4 18 15 T2 AB 0.0000084791-0.0036883874 5 5 19 19 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0239268 a.u. The AB contribution to the correlation energy is: -0.1749084 a.u. The total correlation energy is -0.222761962362 a.u. Convergence information after 1 iterations: Largest element of residual vector : 0.58790422E-02. Largest element of DIIS residual : 0.58790422E-02. W(mnij) AB contribution = 0.0326045276 a.u. W(abef) AB contribution = 0.0356188161 a.u. W(mbej) AB contribution = -0.0911212618 a.u. After 2 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000664839-0.0008733160 2 6 T2 AA 0.0000034547 0.0005351109 4 3 15 8 T2 AB 0.0000033319-0.0018541910 5 5 18 18 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0235401 a.u. The AB contribution to the correlation energy is: -0.1790328 a.u. The total correlation energy is -0.226113093236 a.u. Convergence information after 2 iterations: Largest element of residual vector : -0.18541910E-02. Largest element of DIIS residual : -0.21924875E-02. W(mnij) AB contribution = 0.0353299434 a.u. W(abef) AB contribution = 0.0384820590 a.u. W(mbej) AB contribution = -0.1002262043 a.u. After 3 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000331017 0.0008274876 3 6 T2 AA 0.0000015940 0.0002824131 5 4 18 15 T2 AB 0.0000007610-0.0003626541 5 5 19 18 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0232707 a.u. The AB contribution to the correlation energy is: -0.1804716 a.u. The total correlation energy is -0.227012947279 a.u. Convergence information after 3 iterations: Largest element of residual vector : 0.82748757E-03. Largest element of DIIS residual : 0.71069049E-03. W(mnij) AB contribution = 0.0359057057 a.u. W(abef) AB contribution = 0.0390798409 a.u. W(mbej) AB contribution = -0.1023619550 a.u. After 4 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000062329 0.0001633730 3 6 T2 AA 0.0000002387-0.0000363296 5 3 18 7 T2 AB 0.0000001809-0.0001331498 5 5 18 18 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0231920 a.u. The AB contribution to the correlation energy is: -0.1809083 a.u. The total correlation energy is -0.227292327582 a.u. Convergence information after 4 iterations: Largest element of residual vector : 0.16337303E-03. Largest element of DIIS residual : 0.94176150E-04. W(mnij) AB contribution = 0.0359757948 a.u. W(abef) AB contribution = 0.0391471927 a.u. W(mbej) AB contribution = -0.1026002847 a.u. After 5 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000033896 0.0001157720 3 6 T2 AA 0.0000000513-0.0000105567 5 3 18 7 T2 AB 0.0000000376 0.0000229145 5 5 6 6 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0231782 a.u. The AB contribution to the correlation energy is: -0.1809530 a.u. The total correlation energy is -0.227309320111 a.u. Convergence information after 5 iterations: Largest element of residual vector : 0.11577201E-03. Largest element of DIIS residual : 0.77786165E-04. Largest T1 amplitudes for spin case AA: i a i a i a ----------------------------------------------------------------------------- [ 5 22 ] 0.00713 [ 3 6 ] 0.00700 [ 5 18 ]-0.00583 [ 5 20 ] 0.00527 [ 3 11 ]-0.00480 [ 2 8 ]-0.00426 [ 2 6 ]-0.00371 [ 3 7 ] 0.00307 [ 4 16 ]-0.00298 [ 3 9 ] 0.00290 [ 2 11 ] 0.00284 [ 4 15 ]-0.00282 [ 2 10 ] 0.00237 [ 5 19 ]-0.00200 [ 2 13 ] 0.00086 ----------------------------------------------------------------------------- Norm of T1AA vector ( 36 symmetry allowed elements): 0.0164861072. ----------------------------------------------------------------------------- Largest T2 amplitudes for spin case AB: _ _ _ _ _ _ i j a b i j a b i j a b ----------------------------------------------------------------------------- [ 4 4 15 15]-0.05125 [ 5 5 19 19]-0.03627 [ 3 3 8 8]-0.03477 [ 5 5 18 18]-0.03056 [ 4 3 15 8]-0.02855 [ 3 4 8 15]-0.02855 [ 5 5 7 7]-0.02790 [ 3 3 19 19]-0.02598 [ 5 4 20 15]-0.02330 [ 4 5 15 20]-0.02330 [ 5 5 20 20]-0.02274 [ 5 4 18 15]-0.02183 [ 4 5 15 18]-0.02183 [ 5 3 7 19] 0.02161 [ 3 5 19 7] 0.02161 ----------------------------------------------------------------------------- Norm of T2AB vector ( 2762 symmetry allowed elements): 0.2166475688. ----------------------------------------------------------------------------- W(mnij) AB contribution = 0.0359858155 a.u. W(abef) AB contribution = 0.0391581940 a.u. W(mbej) AB contribution = -0.1026367642 a.u. After 6 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000011965 0.0000400635 3 6 T2 AA 0.0000000134-0.0000026729 5 3 18 7 T2 AB 0.0000000118 0.0000089060 5 5 6 6 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0231758 a.u. The AB contribution to the correlation energy is: -0.1809601 a.u. The total correlation energy is -0.227311759640 a.u. Convergence information after 6 iterations: Largest element of residual vector : 0.40063457E-04. Largest element of DIIS residual : 0.16969663E-04. W(mnij) AB contribution = 0.0359824833 a.u. W(abef) AB contribution = 0.0391549629 a.u. W(mbej) AB contribution = -0.1026254791 a.u. After 7 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000004393 0.0000151066 3 6 T2 AA 0.0000000049 0.0000010352 4 3 15 6 T2 AB 0.0000000027-0.0000017078 3 3 6 6 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0231763 a.u. The AB contribution to the correlation energy is: -0.1809586 a.u. The total correlation energy is -0.227311121890 a.u. Convergence information after 7 iterations: Largest element of residual vector : 0.15106598E-04. Largest element of DIIS residual : 0.39902109E-05. W(mnij) AB contribution = 0.0359832737 a.u. W(abef) AB contribution = 0.0391558830 a.u. W(mbej) AB contribution = -0.1026278611 a.u. After 8 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000637 0.0000021463 3 6 T2 AA 0.0000000019 0.0000004921 5 3 18 6 T2 AB 0.0000000011 0.0000010791 5 5 18 18 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0231763 a.u. The AB contribution to the correlation energy is: -0.1809587 a.u. The total correlation energy is -0.227311300857 a.u. Convergence information after 8 iterations: Largest element of residual vector : 0.21462930E-05. Largest element of DIIS residual : 0.73430221E-06. W(mnij) AB contribution = 0.0359829629 a.u. W(abef) AB contribution = 0.0391555569 a.u. W(mbej) AB contribution = -0.1026267912 a.u. After 9 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000116 0.0000003788 3 6 T2 AA 0.0000000005 0.0000001158 5 3 18 6 T2 AB 0.0000000003-0.0000002518 5 5 6 6 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0231764 a.u. The AB contribution to the correlation energy is: -0.1809586 a.u. The total correlation energy is -0.227311272761 a.u. Convergence information after 9 iterations: Largest element of residual vector : 0.37880847E-06. Largest element of DIIS residual : -0.15903072E-06. W(mnij) AB contribution = 0.0359829434 a.u. W(abef) AB contribution = 0.0391555352 a.u. W(mbej) AB contribution = -0.1026266876 a.u. After 10 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000024 0.0000000703 3 6 T2 AA 0.0000000001 0.0000000252 5 3 19 6 T2 AB 0.0000000001 0.0000000525 5 5 18 18 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0231764 a.u. The AB contribution to the correlation energy is: -0.1809585 a.u. The total correlation energy is -0.227311249091 a.u. Convergence information after 10 iterations: Largest element of residual vector : 0.70327168E-07. Largest element of DIIS residual : -0.50122825E-07. Largest T1 amplitudes for spin case AA: i a i a i a ----------------------------------------------------------------------------- [ 5 22 ] 0.00713 [ 3 6 ] 0.00710 [ 5 18 ]-0.00582 [ 5 20 ] 0.00527 [ 3 11 ]-0.00480 [ 2 8 ]-0.00426 [ 2 6 ]-0.00369 [ 3 7 ] 0.00309 [ 4 16 ]-0.00298 [ 3 9 ] 0.00290 [ 2 11 ] 0.00284 [ 4 15 ]-0.00282 [ 2 10 ] 0.00237 [ 5 19 ]-0.00199 [ 2 13 ] 0.00087 ----------------------------------------------------------------------------- Norm of T1AA vector ( 36 symmetry allowed elements): 0.0165207540. ----------------------------------------------------------------------------- Largest T2 amplitudes for spin case AB: _ _ _ _ _ _ i j a b i j a b i j a b ----------------------------------------------------------------------------- [ 4 4 15 15]-0.05125 [ 5 5 19 19]-0.03627 [ 3 3 8 8]-0.03477 [ 5 5 18 18]-0.03055 [ 4 3 15 8]-0.02855 [ 3 4 8 15]-0.02855 [ 5 5 7 7]-0.02789 [ 3 3 19 19]-0.02598 [ 5 4 20 15]-0.02330 [ 4 5 15 20]-0.02330 [ 5 5 20 20]-0.02274 [ 5 4 18 15]-0.02183 [ 4 5 15 18]-0.02183 [ 5 3 7 19] 0.02161 [ 3 5 19 7] 0.02161 ----------------------------------------------------------------------------- Norm of T2AB vector ( 2762 symmetry allowed elements): 0.2166402088. ----------------------------------------------------------------------------- W(mnij) AB contribution = 0.0359829193 a.u. W(abef) AB contribution = 0.0391555114 a.u. W(mbej) AB contribution = -0.1026266097 a.u. After 11 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000005-0.0000000115 3 6 T2 AA 0.0000000000 0.0000000033 5 3 18 6 T2 AB 0.0000000000-0.0000000105 3 3 18 18 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0231764 a.u. The AB contribution to the correlation energy is: -0.1809585 a.u. The total correlation energy is -0.227311244314 a.u. Convergence information after 11 iterations: Largest element of residual vector : -0.11531775E-07. Largest element of DIIS residual : -0.93638168E-08. W(mnij) AB contribution = 0.0359829198 a.u. W(abef) AB contribution = 0.0391555119 a.u. W(mbej) AB contribution = -0.1026266099 a.u. After 12 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000002 0.0000000037 3 6 T2 AA 0.0000000000 0.0000000007 5 3 18 6 T2 AB 0.0000000000 0.0000000030 3 3 6 6 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0231764 a.u. The AB contribution to the correlation energy is: -0.1809585 a.u. The total correlation energy is -0.227311243568 a.u. Convergence information after 12 iterations: Largest element of residual vector : 0.37290525E-08. Largest element of DIIS residual : 0.24473168E-08. W(mnij) AB contribution = 0.0359829193 a.u. W(abef) AB contribution = 0.0391555114 a.u. W(mbej) AB contribution = -0.1026266080 a.u. After 13 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000000 0.0000000007 3 6 T2 AA 0.0000000000 0.0000000001 3 2 8 6 T2 AB 0.0000000000-0.0000000006 3 3 18 18 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0231764 a.u. The AB contribution to the correlation energy is: -0.1809585 a.u. The total correlation energy is -0.227311243441 a.u. Convergence information after 13 iterations: Largest element of residual vector : 0.69087173E-09. Largest element of DIIS residual : -0.40560538E-09. W(mnij) AB contribution = 0.0359829193 a.u. W(abef) AB contribution = 0.0391555114 a.u. W(mbej) AB contribution = -0.1026266080 a.u. After 14 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000000 0.0000000006 3 6 T2 AA 0.0000000000 0.0000000000 5 2 19 6 T2 AB 0.0000000000 0.0000000001 5 5 6 6 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0231764 a.u. The AB contribution to the correlation energy is: -0.1809585 a.u. The total correlation energy is -0.227311243472 a.u. Convergence information after 14 iterations: Largest element of residual vector : 0.57045795E-09. Largest element of DIIS residual : 0.35563440E-09. W(mnij) AB contribution = 0.0359829193 a.u. W(abef) AB contribution = 0.0391555115 a.u. W(mbej) AB contribution = -0.1026266081 a.u. After 15 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000000 0.0000000002 3 6 T2 AA 0.0000000000 0.0000000000 5 3 18 7 T2 AB 0.0000000000 0.0000000000 5 3 6 18 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0231764 a.u. The AB contribution to the correlation energy is: -0.1809585 a.u. The total correlation energy is -0.227311243478 a.u. Convergence information after 15 iterations: Largest element of residual vector : 0.16184824E-09. Largest element of DIIS residual : 0.50417432E-10. Largest T1 amplitudes for spin case AA: i a i a i a ----------------------------------------------------------------------------- [ 5 22 ] 0.00713 [ 3 6 ] 0.00710 [ 5 18 ]-0.00582 [ 5 20 ] 0.00527 [ 3 11 ]-0.00480 [ 2 8 ]-0.00426 [ 2 6 ]-0.00369 [ 3 7 ] 0.00309 [ 4 16 ]-0.00298 [ 3 9 ] 0.00290 [ 2 11 ] 0.00284 [ 4 15 ]-0.00282 [ 2 10 ] 0.00237 [ 5 19 ]-0.00199 [ 2 13 ] 0.00087 ----------------------------------------------------------------------------- Norm of T1AA vector ( 36 symmetry allowed elements): 0.0165207435. ----------------------------------------------------------------------------- Largest T2 amplitudes for spin case AB: _ _ _ _ _ _ i j a b i j a b i j a b ----------------------------------------------------------------------------- [ 4 4 15 15]-0.05125 [ 5 5 19 19]-0.03627 [ 3 3 8 8]-0.03477 [ 5 5 18 18]-0.03055 [ 4 3 15 8]-0.02855 [ 3 4 8 15]-0.02855 [ 5 5 7 7]-0.02789 [ 3 3 19 19]-0.02598 [ 5 4 20 15]-0.02330 [ 4 5 15 20]-0.02330 [ 5 5 20 20]-0.02274 [ 5 4 18 15]-0.02183 [ 4 5 15 18]-0.02183 [ 5 3 7 19] 0.02161 [ 3 5 19 7] 0.02161 ----------------------------------------------------------------------------- Norm of T2AB vector ( 2762 symmetry allowed elements): 0.2166402086. ----------------------------------------------------------------------------- W(mnij) AB contribution = 0.0359829193 a.u. W(abef) AB contribution = 0.0391555115 a.u. W(mbej) AB contribution = -0.1026266082 a.u. After 16 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000000 0.0000000000 3 6 T2 AA 0.0000000000 0.0000000000 5 4 18 15 T2 AB 0.0000000000 0.0000000000 5 3 6 18 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0231764 a.u. The AB contribution to the correlation energy is: -0.1809585 a.u. The total correlation energy is -0.227311243486 a.u. Convergence information after 16 iterations: Largest element of residual vector : 0.43786952E-10. Largest element of DIIS residual : 0.15372531E-10. W(mnij) AB contribution = 0.0359829193 a.u. W(abef) AB contribution = 0.0391555115 a.u. W(mbej) AB contribution = -0.1026266082 a.u. After 17 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000000 0.0000000000 3 6 T2 AA 0.0000000000 0.0000000000 5 4 18 15 T2 AB 0.0000000000 0.0000000000 5 5 6 6 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0231764 a.u. The AB contribution to the correlation energy is: -0.1809585 a.u. The total correlation energy is -0.227311243488 a.u. Convergence information after 17 iterations: Largest element of residual vector : 0.63744591E-11. Largest element of DIIS residual : 0.27121962E-11. W(mnij) AB contribution = 0.0359829193 a.u. W(abef) AB contribution = 0.0391555115 a.u. W(mbej) AB contribution = -0.1026266082 a.u. After 18 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000000 0.0000000000 5 18 T2 AA 0.0000000000 0.0000000000 5 3 19 6 T2 AB 0.0000000000 0.0000000000 5 5 6 6 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0231764 a.u. The AB contribution to the correlation energy is: -0.1809585 a.u. The total correlation energy is -0.227311243489 a.u. Convergence information after 18 iterations: Largest element of residual vector : 0.13763452E-11. Largest element of DIIS residual : -0.84473793E-12. W(mnij) AB contribution = 0.0359829193 a.u. W(abef) AB contribution = 0.0391555115 a.u. W(mbej) AB contribution = -0.1026266082 a.u. After 19 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000000 0.0000000000 3 6 T2 AA 0.0000000000 0.0000000000 5 3 18 6 T2 AB 0.0000000000 0.0000000000 3 3 6 6 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0231764 a.u. The AB contribution to the correlation energy is: -0.1809585 a.u. The total correlation energy is -0.227311243489 a.u. Convergence information after 19 iterations: Largest element of residual vector : 0.58012796E-12. Largest element of DIIS residual : 0.37291139E-12. Amplitude equations converged in 19iterations. The AA contribution to the correlation energy is: -0.0231764 a.u. The AB contribution to the correlation energy is: -0.1809585 a.u. The total correlation energy is -0.227311243489 a.u. The CC iterations have converged. Summary of iterative solution of CC equations ----------------------------------------------------------- Correlation Total Iteration Energy Energy ----------------------------------------------------------- 0 -0.217503007654 -76.231446385552 DIIS 1 -0.222761962362 -76.236705340260 DIIS 2 -0.226113093236 -76.240056471134 DIIS 3 -0.227012947279 -76.240956325177 DIIS 4 -0.227292327582 -76.241235705480 DIIS 5 -0.227309320111 -76.241252698009 DIIS 6 -0.227311759640 -76.241255137538 DIIS 7 -0.227311121890 -76.241254499788 DIIS 8 -0.227311300857 -76.241254678755 DIIS 9 -0.227311272761 -76.241254650660 DIIS 10 -0.227311249091 -76.241254626989 DIIS 11 -0.227311244314 -76.241254622212 DIIS 12 -0.227311243568 -76.241254621466 DIIS 13 -0.227311243441 -76.241254621339 DIIS 14 -0.227311243472 -76.241254621370 DIIS 15 -0.227311243478 -76.241254621376 DIIS 16 -0.227311243486 -76.241254621384 DIIS 17 -0.227311243488 -76.241254621386 DIIS 18 -0.227311243489 -76.241254621387 DIIS 19 -0.227311243489 -76.241254621387 DIIS ----------------------------------------------------------- A miracle has come to pass. The CC iterations have converged. @CHECKOUT-I, Total execution time : 0.1500 seconds. in runit xvcc 0 GETMEM: Allocated 24 MB of memory in. there are 1 more gradients @CHECKOUT-I, Total execution time : 0.0000 seconds. in runit xsymcor 0 JODA beginning optimization cycle # 5. 1 O 8 15.99491 2 H 1 1.00783 3 H 1 1.00783 Rotational constants (in cm-1): 9.4411020644 14.7709733723 26.1646593592 Rotational constants (in MHz): 283037.1590649015 442822.7034707906 784396.8640957510 @SYMMETRY-I, Point group has changed to C2v . There are 25 basis functions. in runit xjoda 0 One- and two-electron integrals over symmetry-adapted AOs are calculated. Spherical harmonics are used. Integrals less than 0.10E-13 are neglected. Basis function not normalized: Center (as ordered in MOL file): 1 Angular Momentum type : s Offset within angular momentum : 1 : 1.2653122098 Basis function not normalized: Center (as ordered in MOL file): 1 Angular Momentum type : p Offset within angular momentum : 1 : 1.4399227038 Basis function not normalized: Center (as ordered in MOL file): 2 Angular Momentum type : s Offset within angular momentum : 1 : 1.7013118403 Nuclear repulsion energy : 9.1496610177 a.u. required memory for a1 array 4002504 words required memory for a2 array 2008856 words GETMEM: Allocated 30 MB of memory in. @MOLECU-I, One electron integrals required 0.00000 seconds. @TWOEL-I, 3047 integrals of symmetry type I I I I @TWOEL-I, 5200 integrals of symmetry type I J I J @TWOEL-I, 3309 integrals of symmetry type I I J J @TWOEL-I, 1891 integrals of symmetry type I J K L @TWOEL-I, Total number of 2-e integrals 13447. @MOLECU-I, Two electron integrals required 0.07000 seconds. @CHECKOUT-I, Total execution time : 0.0900 seconds. in runit xvmol 0 GETMEM: Allocated 24 MB of memory in. @CHECKOUT-I, Total execution time : 0.0000 seconds. in runit xvmol2ja 0 There are 25 functions in the AO basis. There are 4 irreducible representations. Irrep # of functions 1 12 2 4 3 7 4 2 Parameters for SCF calculation: SCF reference function: RHF Maximum number of iterations: 150 Full symmetry point group: C2v Computational point group: C2v Initial density matrix: MOREAD SCF convergence tolerance: 10**(-12) DIIS convergence acceleration: ON Latest start for DIIS: 8 DIIS order: 6 Memory information: 73338 words required. Fock matrices are constructed from AO integral file. GETMEM: Allocated 0 MB of memory in. Initialization and symmetry analysis required 0.000 seconds. @INITGES-I, Occupancies from core Hamiltonian: Alpha population by irrep: 3 1 1 0 Beta population by irrep: 3 1 1 0 -------------------------------------------------------------------- Iteration Total Energy Largest Density Difference -------------------------------------------------------------------- processed 3047 ao basis integrals from 6 buffers. processed 3309 ao basis integrals from 6 buffers. processed 5200 ao basis integrals from 9 buffers. 0 9.1496610177 0.0000000000D+00 current occupation vector 3 1 1 0 3 1 1 0 processed 3047 ao basis integrals from 6 buffers. processed 3309 ao basis integrals from 6 buffers. processed 5200 ao basis integrals from 9 buffers. 1 -67.9430972029 0.2682614012D+01 largest error matrix element: 0.3960801247D+01 norm of error vector: 0.1041549918D+02 current occupation vector 3 1 1 0 3 1 1 0 processed 3047 ao basis integrals from 6 buffers. processed 3309 ao basis integrals from 6 buffers. processed 5200 ao basis integrals from 9 buffers. 2 -69.7242014151 0.5506986271D+01 largest error matrix element: -0.1522623301D+01 norm of error vector: 0.5261192993D+01 current occupation vector 3 0 2 0 3 0 2 0 processed 3047 ao basis integrals from 6 buffers. processed 3309 ao basis integrals from 6 buffers. processed 5200 ao basis integrals from 9 buffers. 3 -73.1576393587 0.5502238760D+01 largest error matrix element: 0.1420620488D+01 norm of error vector: 0.5240752738D+01 current occupation vector 3 1 1 0 3 1 1 0 processed 3047 ao basis integrals from 6 buffers. processed 3309 ao basis integrals from 6 buffers. processed 5200 ao basis integrals from 9 buffers. 4 -73.3653253246 0.3014538032D+01 largest error matrix element: 0.1135059488D+01 norm of error vector: 0.3962560848D+01 current occupation vector 4 0 1 0 4 0 1 0 processed 3047 ao basis integrals from 6 buffers. processed 3309 ao basis integrals from 6 buffers. processed 5200 ao basis integrals from 9 buffers. 5 -74.6274435594 0.2901746512D+01 largest error matrix element: -0.1148682643D+01 norm of error vector: 0.3905102989D+01 current occupation vector 3 1 1 0 3 1 1 0 processed 3047 ao basis integrals from 6 buffers. processed 3309 ao basis integrals from 6 buffers. processed 5200 ao basis integrals from 9 buffers. 6 -75.4846991994 0.1093280045D+01 largest error matrix element: 0.7898274698D+00 norm of error vector: 0.2412905900D+01 current occupation vector 3 1 1 0 3 1 1 0 processed 3047 ao basis integrals from 6 buffers. processed 3309 ao basis integrals from 6 buffers. processed 5200 ao basis integrals from 9 buffers. 7 -75.8249976548 0.5974516646D+00 largest error matrix element: -0.4628200266D+00 norm of error vector: 0.1548676444D+01 current occupation vector 3 1 1 0 3 1 1 0 processed 3047 ao basis integrals from 6 buffers. processed 3309 ao basis integrals from 6 buffers. processed 5200 ao basis integrals from 9 buffers. 8 -75.9480395656 0.3789570898D+00 largest error matrix element: 0.2901590603D+00 norm of error vector: 0.8887014588D+00 current occupation vector 3 1 1 0 3 1 1 0 processed 3047 ao basis integrals from 6 buffers. processed 3309 ao basis integrals from 6 buffers. processed 5200 ao basis integrals from 9 buffers. 9 -76.0140294735 0.1391684111D+00 largest error matrix element: 0.2234299113D-02 norm of error vector: 0.6772089862D-02 current occupation vector 3 1 1 0 3 1 1 0 processed 3047 ao basis integrals from 6 buffers. processed 3309 ao basis integrals from 6 buffers. processed 5200 ao basis integrals from 9 buffers. 10 -76.0140401336 0.2209477925D-02 largest error matrix element: 0.1171708684D-02 norm of error vector: 0.2829677969D-02 current occupation vector 3 1 1 0 3 1 1 0 processed 3047 ao basis integrals from 6 buffers. processed 3309 ao basis integrals from 6 buffers. processed 5200 ao basis integrals from 9 buffers. 11 -76.0140415437 0.9203851292D-03 largest error matrix element: 0.1228196513D-03 norm of error vector: 0.3339196882D-03 current occupation vector 3 1 1 0 3 1 1 0 processed 3047 ao basis integrals from 6 buffers. processed 3309 ao basis integrals from 6 buffers. processed 5200 ao basis integrals from 9 buffers. 12 -76.0140415782 0.1480624150D-03 largest error matrix element: 0.1793982460D-04 norm of error vector: 0.4444215763D-04 current occupation vector 3 1 1 0 3 1 1 0 processed 3047 ao basis integrals from 6 buffers. processed 3309 ao basis integrals from 6 buffers. processed 5200 ao basis integrals from 9 buffers. 13 -76.0140415785 0.1777212484D-04 largest error matrix element: 0.2599857143D-05 norm of error vector: 0.6797161702D-05 current occupation vector 3 1 1 0 3 1 1 0 processed 3047 ao basis integrals from 6 buffers. processed 3309 ao basis integrals from 6 buffers. processed 5200 ao basis integrals from 9 buffers. 14 -76.0140415785 0.2849675197D-05 largest error matrix element: 0.4956825034D-06 norm of error vector: 0.1206111989D-05 current occupation vector 3 1 1 0 3 1 1 0 processed 3047 ao basis integrals from 6 buffers. processed 3309 ao basis integrals from 6 buffers. processed 5200 ao basis integrals from 9 buffers. 15 -76.0140415785 0.5131999147D-06 largest error matrix element: -0.1049276597D-06 norm of error vector: 0.3238568262D-06 current occupation vector 3 1 1 0 3 1 1 0 processed 3047 ao basis integrals from 6 buffers. processed 3309 ao basis integrals from 6 buffers. processed 5200 ao basis integrals from 9 buffers. 16 -76.0140415785 0.1058189335D-06 largest error matrix element: 0.1837802786D-07 norm of error vector: 0.6303632366D-07 current occupation vector 3 1 1 0 3 1 1 0 processed 3047 ao basis integrals from 6 buffers. processed 3309 ao basis integrals from 6 buffers. processed 5200 ao basis integrals from 9 buffers. 17 -76.0140415785 0.3044881336D-07 largest error matrix element: 0.3286142245D-08 norm of error vector: 0.1107751170D-07 current occupation vector 3 1 1 0 3 1 1 0 processed 3047 ao basis integrals from 6 buffers. processed 3309 ao basis integrals from 6 buffers. processed 5200 ao basis integrals from 9 buffers. 18 -76.0140415785 0.3921066027D-08 largest error matrix element: -0.1712474492D-08 norm of error vector: 0.4881889162D-08 current occupation vector 3 1 1 0 3 1 1 0 processed 3047 ao basis integrals from 6 buffers. processed 3309 ao basis integrals from 6 buffers. processed 5200 ao basis integrals from 9 buffers. 19 -76.0140415785 0.1264432559D-08 largest error matrix element: 0.1759746563D-09 norm of error vector: 0.4640847683D-09 current occupation vector 3 1 1 0 3 1 1 0 processed 3047 ao basis integrals from 6 buffers. processed 3309 ao basis integrals from 6 buffers. processed 5200 ao basis integrals from 9 buffers. 20 -76.0140415785 0.1446667786D-09 largest error matrix element: 0.3217953951D-10 norm of error vector: 0.1107376275D-09 current occupation vector 3 1 1 0 3 1 1 0 processed 3047 ao basis integrals from 6 buffers. processed 3309 ao basis integrals from 6 buffers. processed 5200 ao basis integrals from 9 buffers. 21 -76.0140415785 0.3981681651D-10 largest error matrix element: 0.8892505510D-11 norm of error vector: 0.2179725783D-10 current occupation vector 3 1 1 0 3 1 1 0 processed 3047 ao basis integrals from 6 buffers. processed 3309 ao basis integrals from 6 buffers. processed 5200 ao basis integrals from 9 buffers. 22 -76.0140415785 0.9354961250D-11 largest error matrix element: -0.1753469927D-11 norm of error vector: 0.3510480996D-11 current occupation vector 3 1 1 0 3 1 1 0 processed 3047 ao basis integrals from 6 buffers. processed 3309 ao basis integrals from 6 buffers. processed 5200 ao basis integrals from 9 buffers. 23 -76.0140415785 0.1787903159D-11 largest error matrix element: 0.2245766057D-12 norm of error vector: 0.5634934749D-12 current occupation vector 3 1 1 0 3 1 1 0 SCF has converged. processed 3047 ao basis integrals from 6 buffers. processed 3309 ao basis integrals from 6 buffers. processed 5200 ao basis integrals from 9 buffers. E(SCF)= -76.0140415785 0.2530198273D-12 Eigenvector printing suppressed. @PUTMOS-I, Writing converged MOs to NEWMOS. @PUTMOS-I, Symmetry 1 Full 3 Partial 0 @PUTMOS-I, Symmetry 2 Full 1 Partial 0 @PUTMOS-I, Symmetry 3 Full 1 Partial 3 @PUTMOS-I, Symmetry 4 Full 0 Partial 2 @PUTMOS-I, NEWMOS already exists and will be deleted. @PRJDEN-I, Analyzing reference function density. Trace of projected alpha density matrix = 1.000000000 Alpha part of wavefunction is symmetric. ORBITAL EIGENVALUES (ALPHA) (1H = 27.2116089 eV) MO # E(hartree) E(eV) FULLSYM COMPSYM ---- -------------------- -------------------- ------- --------- 1 1 -20.5529823463 -559.2797170644 A1 A1 (1) 2 2 -1.3320217039 -36.2464536341 A1 A1 (1) 3 17 -0.6934968400 -18.8711647748 B2 B2 (3) 4 3 -0.5686375818 -15.4735434753 A1 A1 (1) 5 13 -0.4934610582 -13.4278693159 B1 B1 (2) +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ 6 4 0.1912432741 5.2040371772 A1 A1 (1) 7 18 0.2561538409 6.9703581333 B2 B2 (3) 8 19 0.7870339048 21.4164587988 B2 B2 (3) 9 5 0.8760654918 23.8391515212 A1 A1 (1) 10 6 1.1731042024 31.9220527403 A1 A1 (1) 11 14 1.2026837729 32.7269604431 B1 B1 (2) 12 20 1.2713539694 34.5955869715 B2 B2 (3) 13 7 1.5536195031 42.2764862779 A1 A1 (1) 14 24 1.6037999645 43.6419773660 A2 A2 (4) 15 15 1.8004604100 48.9934244928 B1 B1 (2) 16 8 2.0336777170 55.3396426375 A1 A1 (1) 17 21 2.0671928810 56.2516441725 B2 B2 (3) 18 22 2.5503442856 69.3989712275 B2 B2 (3) 19 9 2.6097107024 71.0144269417 A1 A1 (1) 20 16 3.3360001849 90.7779322764 B1 B1 (2) 21 25 3.3780590512 91.9224216963 A2 A2 (4) 22 10 3.5741110207 97.2573112119 A1 A1 (1) 23 11 3.9414614825 107.2535083037 A1 A1 (1) 24 23 4.2406935268 115.3960936605 B2 B2 (3) 25 12 26.0913164494 709.9866985597 A1 A1 (1) VSCF finished. @CHECKOUT-I, Total execution time : 0.0300 seconds. in runit xvscf 0 GETMEM: Allocated 24 MB of memory in. Full RHF integral transformation Transformation of IIII integrals : 1 pass through the AO integral file was required. 3047 AO integrals were read. 3548 MO integrals were written to HF2. Transformation of IIJJ integrals : 1 pass through the AO integral file was required. 3309 AO integrals were read. 3592 MO integrals were written to HF2. Transformation of IJIJ integrals : 1 pass through the AO integral file was required. 5200 AO integrals were read. 5593 MO integrals were written to HF2. Transformation of IJKL integrals : 1 pass through the AO integral file was required. 1891 AO integrals were read. 2016 MO integrals were written to HF2. Summary of active molecular orbitals: ------------------------------------------------------------------------ Index Eigenvalue Symmetry Index Eigenvalue Symmetry ------------------------------------------------------------------------ 1 -20.5529823 1 14 26.0913164 1 2 -1.3320217 1 15 1.2026838 2 3 -0.5686376 1 16 1.8004604 2 4 -0.4934611 2 17 3.3360002 2 5 -0.6934968 3 18 0.2561538 3 6 0.1912433 1 19 0.7870339 3 7 0.8760655 1 20 1.2713540 3 8 1.1731042 1 21 2.0671929 3 9 1.5536195 1 22 2.5503443 3 10 2.0336777 1 23 4.2406935 3 11 2.6097107 1 24 1.6038000 4 12 3.5741110 1 25 3.3780591 4 13 3.9414615 1 ------------------------------------------------------------------------ @CHECKOUT-I, Total execution time : 0.0200 seconds. in runit xvtran 0 GETMEM: Allocated 24 MB of memory in. Processing integrals for CCSD calculation. @GMOIAA-I, Processing MO integrals for spin case AA. @GMOIAA-I, Generation of integral list completed. TYPE NUMBER ---- -------- PPPP 6126 PPPH 5760 PPHH 1431 PHPH 933 PHHH 450 HHHH 49 TOTAL 14749 compressed abcd list will be used compressed abcd list will be used @FORMT2-I, Second-order MBPT correlation energies: ---------------------------------------------- E(SCF) = -76.014041578547 a.u. E2(AA) = -0.026021070162 a.u. E2(AB) = -0.165360847350 a.u. E2(TOT) = -0.217402987673 a.u. Total MBPT(2) energy = -76.231444566221 a.u. ---------------------------------------------- Largest T2 amplitudes for spin case AB: _ _ _ _ _ _ i j a b i j a b i j a b ----------------------------------------------------------------------------- [ 4 4 15 15]-0.04708 [ 3 3 8 8]-0.03228 [ 5 5 19 19]-0.03023 [ 4 3 15 8]-0.02927 [ 3 4 8 15]-0.02927 [ 5 5 18 18]-0.02709 [ 5 4 20 15]-0.02382 [ 4 5 15 20]-0.02382 [ 5 4 18 15]-0.02317 [ 4 5 15 18]-0.02317 [ 5 5 7 7]-0.02316 [ 5 5 20 20]-0.02212 [ 3 3 19 19]-0.02199 [ 5 3 18 8]-0.01876 [ 3 5 8 18]-0.01876 ----------------------------------------------------------------------------- Norm of T2AB vector ( 2762 symmetry allowed elements): 0.1942187386. ----------------------------------------------------------------------------- @CHECKOUT-I, Total execution time : 0.0100 seconds. in runit xintprc 0 GETMEM: Allocated 24 MB of memory in. CCSD energy will be calculated. Correlation energies computed from initial T amplitudes: Initial T amplitudes: Largest T2 amplitudes for spin case AB: _ _ _ _ _ _ i j a b i j a b i j a b ----------------------------------------------------------------------------- [ 4 4 15 15]-0.04708 [ 3 3 8 8]-0.03228 [ 5 5 19 19]-0.03023 [ 4 3 15 8]-0.02927 [ 3 4 8 15]-0.02927 [ 5 5 18 18]-0.02709 [ 5 4 20 15]-0.02382 [ 4 5 15 20]-0.02382 [ 5 4 18 15]-0.02317 [ 4 5 15 18]-0.02317 [ 5 5 7 7]-0.02316 [ 5 5 20 20]-0.02212 [ 3 3 19 19]-0.02199 [ 5 3 18 8]-0.01876 [ 3 5 8 18]-0.01876 ----------------------------------------------------------------------------- Norm of T2AB vector ( 2762 symmetry allowed elements): 0.1942187386. ----------------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0260211 a.u. The AB contribution to the correlation energy is: -0.1653608 a.u. The total correlation energy is -0.217402987673 a.u. W(mnij) AB contribution = 0.0285661957 a.u. W(abef) AB contribution = 0.0311504515 a.u. W(mbej) AB contribution = -0.0753445390 a.u. After 1 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0003461837 0.0058647347 5 22 T2 AA 0.0000207909 0.0034369152 5 4 18 15 T2 AB 0.0000084634-0.0036844558 5 5 19 19 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0239246 a.u. The AB contribution to the correlation energy is: -0.1748297 a.u. The total correlation energy is -0.222678984968 a.u. Convergence information after 1 iterations: Largest element of residual vector : 0.58647347E-02. Largest element of DIIS residual : 0.58647347E-02. W(mnij) AB contribution = 0.0325689058 a.u. W(abef) AB contribution = 0.0355667482 a.u. W(mbej) AB contribution = -0.0910056745 a.u. After 2 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000662511-0.0008771141 2 6 T2 AA 0.0000034505 0.0005368685 4 3 15 8 T2 AB 0.0000033204-0.0018411918 5 5 18 18 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0235381 a.u. The AB contribution to the correlation energy is: -0.1789431 a.u. The total correlation energy is -0.226019342466 a.u. Convergence information after 2 iterations: Largest element of residual vector : -0.18411918E-02. Largest element of DIIS residual : -0.21792874E-02. W(mnij) AB contribution = 0.0352849609 a.u. W(abef) AB contribution = 0.0384187712 a.u. W(mbej) AB contribution = -0.1000781259 a.u. After 3 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000328933 0.0008205315 3 6 T2 AA 0.0000015859 0.0002808559 5 4 18 15 T2 AB 0.0000007567-0.0003596575 5 5 19 18 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0232693 a.u. The AB contribution to the correlation energy is: -0.1803783 a.u. The total correlation energy is -0.226916977728 a.u. Convergence information after 3 iterations: Largest element of residual vector : 0.82053151E-03. Largest element of DIIS residual : 0.70533742E-03. W(mnij) AB contribution = 0.0358563993 a.u. W(abef) AB contribution = 0.0390116837 a.u. W(mbej) AB contribution = -0.1021973857 a.u. After 4 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000061948 0.0001620443 3 6 T2 AA 0.0000002373-0.0000359177 5 3 18 7 T2 AB 0.0000001798-0.0001322423 5 5 18 18 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0231911 a.u. The AB contribution to the correlation energy is: -0.1808120 a.u. The total correlation energy is -0.227194248846 a.u. Convergence information after 4 iterations: Largest element of residual vector : 0.16204427E-03. Largest element of DIIS residual : 0.93594761E-04. W(mnij) AB contribution = 0.0359260341 a.u. W(abef) AB contribution = 0.0390785149 a.u. W(mbej) AB contribution = -0.1024340395 a.u. After 5 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000033603 0.0001147841 3 6 T2 AA 0.0000000509-0.0000104562 5 3 18 7 T2 AB 0.0000000374 0.0000227061 5 5 6 6 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0231773 a.u. The AB contribution to the correlation energy is: -0.1808565 a.u. The total correlation energy is -0.227211136291 a.u. Convergence information after 5 iterations: Largest element of residual vector : 0.11478413E-03. Largest element of DIIS residual : 0.77224993E-04. Largest T1 amplitudes for spin case AA: i a i a i a ----------------------------------------------------------------------------- [ 5 22 ] 0.00711 [ 3 6 ] 0.00695 [ 5 18 ]-0.00583 [ 5 20 ] 0.00523 [ 3 11 ]-0.00478 [ 2 8 ]-0.00425 [ 2 6 ]-0.00374 [ 3 7 ] 0.00305 [ 4 16 ]-0.00297 [ 3 9 ] 0.00290 [ 2 11 ] 0.00283 [ 4 15 ]-0.00281 [ 2 10 ] 0.00236 [ 5 19 ]-0.00198 [ 2 13 ] 0.00087 ----------------------------------------------------------------------------- Norm of T1AA vector ( 36 symmetry allowed elements): 0.0164246928. ----------------------------------------------------------------------------- Largest T2 amplitudes for spin case AB: _ _ _ _ _ _ i j a b i j a b i j a b ----------------------------------------------------------------------------- [ 4 4 15 15]-0.05125 [ 5 5 19 19]-0.03624 [ 3 3 8 8]-0.03485 [ 5 5 18 18]-0.03039 [ 4 3 15 8]-0.02858 [ 3 4 8 15]-0.02858 [ 5 5 7 7]-0.02795 [ 3 3 19 19]-0.02596 [ 5 4 20 15]-0.02329 [ 4 5 15 20]-0.02329 [ 5 5 20 20]-0.02273 [ 5 4 18 15]-0.02180 [ 4 5 15 18]-0.02180 [ 5 3 7 19] 0.02159 [ 3 5 19 7] 0.02159 ----------------------------------------------------------------------------- Norm of T2AB vector ( 2762 symmetry allowed elements): 0.2164372535. ----------------------------------------------------------------------------- W(mnij) AB contribution = 0.0359359717 a.u. W(abef) AB contribution = 0.0390894109 a.u. W(mbej) AB contribution = -0.1024701909 a.u. After 6 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000011875 0.0000397793 3 6 T2 AA 0.0000000133-0.0000026553 5 3 18 7 T2 AB 0.0000000117 0.0000088010 5 5 6 6 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0231750 a.u. The AB contribution to the correlation energy is: -0.1808636 a.u. The total correlation energy is -0.227213555491 a.u. Convergence information after 6 iterations: Largest element of residual vector : 0.39779306E-04. Largest element of DIIS residual : 0.16876379E-04. W(mnij) AB contribution = 0.0359326801 a.u. W(abef) AB contribution = 0.0390862239 a.u. W(mbej) AB contribution = -0.1024590521 a.u. After 7 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000004357 0.0000149850 3 6 T2 AA 0.0000000049 0.0000010282 4 3 15 6 T2 AB 0.0000000026-0.0000016820 3 3 6 6 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0231754 a.u. The AB contribution to the correlation energy is: -0.1808621 a.u. The total correlation energy is -0.227212925005 a.u. Convergence information after 7 iterations: Largest element of residual vector : 0.14985010E-04. Largest element of DIIS residual : 0.39665512E-05. W(mnij) AB contribution = 0.0359334618 a.u. W(abef) AB contribution = 0.0390871340 a.u. W(mbej) AB contribution = -0.1024614086 a.u. After 8 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000632 0.0000021298 3 6 T2 AA 0.0000000019 0.0000004861 5 3 18 6 T2 AB 0.0000000011 0.0000010649 5 5 18 18 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0231754 a.u. The AB contribution to the correlation energy is: -0.1808622 a.u. The total correlation energy is -0.227213101937 a.u. Convergence information after 8 iterations: Largest element of residual vector : 0.21297905E-05. Largest element of DIIS residual : 0.72413345E-06. W(mnij) AB contribution = 0.0359331541 a.u. W(abef) AB contribution = 0.0390868115 a.u. W(mbej) AB contribution = -0.1024603499 a.u. After 9 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000115 0.0000003750 3 6 T2 AA 0.0000000005 0.0000001141 5 3 18 6 T2 AB 0.0000000003-0.0000002489 5 5 6 6 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0231755 a.u. The AB contribution to the correlation energy is: -0.1808621 a.u. The total correlation energy is -0.227213073764 a.u. Convergence information after 9 iterations: Largest element of residual vector : 0.37503347E-06. Largest element of DIIS residual : -0.15697062E-06. W(mnij) AB contribution = 0.0359331345 a.u. W(abef) AB contribution = 0.0390867898 a.u. W(mbej) AB contribution = -0.1024602464 a.u. After 10 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000024 0.0000000688 3 6 T2 AA 0.0000000001 0.0000000248 5 3 19 6 T2 AB 0.0000000001 0.0000000516 5 5 18 18 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0231755 a.u. The AB contribution to the correlation energy is: -0.1808620 a.u. The total correlation energy is -0.227213050265 a.u. Convergence information after 10 iterations: Largest element of residual vector : 0.68790450E-07. Largest element of DIIS residual : -0.49948613E-07. Largest T1 amplitudes for spin case AA: i a i a i a ----------------------------------------------------------------------------- [ 5 22 ] 0.00711 [ 3 6 ] 0.00705 [ 5 18 ]-0.00581 [ 5 20 ] 0.00523 [ 3 11 ]-0.00477 [ 2 8 ]-0.00425 [ 2 6 ]-0.00372 [ 3 7 ] 0.00306 [ 4 16 ]-0.00297 [ 3 9 ] 0.00290 [ 2 11 ] 0.00283 [ 4 15 ]-0.00280 [ 2 10 ] 0.00236 [ 5 19 ]-0.00197 [ 2 13 ] 0.00087 ----------------------------------------------------------------------------- Norm of T1AA vector ( 36 symmetry allowed elements): 0.0164589404. ----------------------------------------------------------------------------- Largest T2 amplitudes for spin case AB: _ _ _ _ _ _ i j a b i j a b i j a b ----------------------------------------------------------------------------- [ 4 4 15 15]-0.05124 [ 5 5 19 19]-0.03624 [ 3 3 8 8]-0.03484 [ 5 5 18 18]-0.03039 [ 4 3 15 8]-0.02858 [ 3 4 8 15]-0.02858 [ 5 5 7 7]-0.02794 [ 3 3 19 19]-0.02596 [ 5 4 20 15]-0.02329 [ 4 5 15 20]-0.02329 [ 5 5 20 20]-0.02274 [ 5 4 18 15]-0.02179 [ 4 5 15 18]-0.02179 [ 5 3 7 19] 0.02159 [ 3 5 19 7] 0.02159 ----------------------------------------------------------------------------- Norm of T2AB vector ( 2762 symmetry allowed elements): 0.2164299819. ----------------------------------------------------------------------------- W(mnij) AB contribution = 0.0359331107 a.u. W(abef) AB contribution = 0.0390867662 a.u. W(mbej) AB contribution = -0.1024601693 a.u. After 11 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000005-0.0000000113 3 6 T2 AA 0.0000000000 0.0000000033 5 3 18 6 T2 AB 0.0000000000-0.0000000103 3 3 18 18 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0231755 a.u. The AB contribution to the correlation energy is: -0.1808620 a.u. The total correlation energy is -0.227213045496 a.u. Convergence information after 11 iterations: Largest element of residual vector : -0.11304051E-07. Largest element of DIIS residual : -0.92277422E-08. W(mnij) AB contribution = 0.0359331112 a.u. W(abef) AB contribution = 0.0390867666 a.u. W(mbej) AB contribution = -0.1024601694 a.u. After 12 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000002 0.0000000037 3 6 T2 AA 0.0000000000 0.0000000007 5 3 18 6 T2 AB 0.0000000000 0.0000000030 3 3 6 6 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0231755 a.u. The AB contribution to the correlation energy is: -0.1808620 a.u. The total correlation energy is -0.227213044758 a.u. Convergence information after 12 iterations: Largest element of residual vector : 0.36635866E-08. Largest element of DIIS residual : 0.24209728E-08. W(mnij) AB contribution = 0.0359331106 a.u. W(abef) AB contribution = 0.0390867662 a.u. W(mbej) AB contribution = -0.1024601676 a.u. After 13 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000000 0.0000000007 3 6 T2 AA 0.0000000000 0.0000000001 3 2 8 6 T2 AB 0.0000000000-0.0000000006 3 3 18 18 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0231755 a.u. The AB contribution to the correlation energy is: -0.1808620 a.u. The total correlation energy is -0.227213044633 a.u. Convergence information after 13 iterations: Largest element of residual vector : 0.67844200E-09. Largest element of DIIS residual : -0.40325497E-09. W(mnij) AB contribution = 0.0359331107 a.u. W(abef) AB contribution = 0.0390867662 a.u. W(mbej) AB contribution = -0.1024601676 a.u. After 14 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000000 0.0000000006 3 6 T2 AA 0.0000000000 0.0000000000 5 2 19 6 T2 AB 0.0000000000 0.0000000001 5 5 6 6 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0231755 a.u. The AB contribution to the correlation energy is: -0.1808620 a.u. The total correlation energy is -0.227213044663 a.u. Convergence information after 14 iterations: Largest element of residual vector : 0.56270740E-09. Largest element of DIIS residual : 0.35204559E-09. W(mnij) AB contribution = 0.0359331107 a.u. W(abef) AB contribution = 0.0390867662 a.u. W(mbej) AB contribution = -0.1024601677 a.u. After 15 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000000 0.0000000002 3 6 T2 AA 0.0000000000 0.0000000000 5 3 18 7 T2 AB 0.0000000000 0.0000000000 5 3 6 18 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0231755 a.u. The AB contribution to the correlation energy is: -0.1808620 a.u. The total correlation energy is -0.227213044670 a.u. Convergence information after 15 iterations: Largest element of residual vector : 0.15970864E-09. Largest element of DIIS residual : 0.49885797E-10. Largest T1 amplitudes for spin case AA: i a i a i a ----------------------------------------------------------------------------- [ 5 22 ] 0.00711 [ 3 6 ] 0.00705 [ 5 18 ]-0.00581 [ 5 20 ] 0.00523 [ 3 11 ]-0.00477 [ 2 8 ]-0.00425 [ 2 6 ]-0.00372 [ 3 7 ] 0.00306 [ 4 16 ]-0.00297 [ 3 9 ] 0.00290 [ 2 11 ] 0.00283 [ 4 15 ]-0.00280 [ 2 10 ] 0.00236 [ 5 19 ]-0.00197 [ 2 13 ] 0.00087 ----------------------------------------------------------------------------- Norm of T1AA vector ( 36 symmetry allowed elements): 0.0164589301. ----------------------------------------------------------------------------- Largest T2 amplitudes for spin case AB: _ _ _ _ _ _ i j a b i j a b i j a b ----------------------------------------------------------------------------- [ 4 4 15 15]-0.05124 [ 5 5 19 19]-0.03624 [ 3 3 8 8]-0.03484 [ 5 5 18 18]-0.03039 [ 4 3 15 8]-0.02858 [ 3 4 8 15]-0.02858 [ 5 5 7 7]-0.02794 [ 3 3 19 19]-0.02596 [ 5 4 20 15]-0.02329 [ 4 5 15 20]-0.02329 [ 5 5 20 20]-0.02274 [ 5 4 18 15]-0.02179 [ 4 5 15 18]-0.02179 [ 5 3 7 19] 0.02159 [ 3 5 19 7] 0.02159 ----------------------------------------------------------------------------- Norm of T2AB vector ( 2762 symmetry allowed elements): 0.2164299816. ----------------------------------------------------------------------------- W(mnij) AB contribution = 0.0359331107 a.u. W(abef) AB contribution = 0.0390867662 a.u. W(mbej) AB contribution = -0.1024601678 a.u. After 16 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000000 0.0000000000 3 6 T2 AA 0.0000000000 0.0000000000 5 4 18 15 T2 AB 0.0000000000 0.0000000000 5 3 6 18 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0231755 a.u. The AB contribution to the correlation energy is: -0.1808620 a.u. The total correlation energy is -0.227213044678 a.u. Convergence information after 16 iterations: Largest element of residual vector : 0.43410745E-10. Largest element of DIIS residual : 0.15277293E-10. W(mnij) AB contribution = 0.0359331107 a.u. W(abef) AB contribution = 0.0390867663 a.u. W(mbej) AB contribution = -0.1024601678 a.u. After 17 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000000 0.0000000000 3 6 T2 AA 0.0000000000 0.0000000000 5 4 18 15 T2 AB 0.0000000000 0.0000000000 5 5 6 6 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0231755 a.u. The AB contribution to the correlation energy is: -0.1808620 a.u. The total correlation energy is -0.227213044680 a.u. Convergence information after 17 iterations: Largest element of residual vector : 0.63542505E-11. Largest element of DIIS residual : 0.26907608E-11. W(mnij) AB contribution = 0.0359331107 a.u. W(abef) AB contribution = 0.0390867663 a.u. W(mbej) AB contribution = -0.1024601678 a.u. After 18 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000000 0.0000000000 5 18 T2 AA 0.0000000000 0.0000000000 5 3 19 6 T2 AB 0.0000000000 0.0000000000 5 5 6 6 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0231755 a.u. The AB contribution to the correlation energy is: -0.1808620 a.u. The total correlation energy is -0.227213044680 a.u. Convergence information after 18 iterations: Largest element of residual vector : 0.13682605E-11. Largest element of DIIS residual : -0.83728173E-12. W(mnij) AB contribution = 0.0359331107 a.u. W(abef) AB contribution = 0.0390867663 a.u. W(mbej) AB contribution = -0.1024601678 a.u. After 19 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000000 0.0000000000 3 6 T2 AA 0.0000000000 0.0000000000 5 3 18 6 T2 AB 0.0000000000 0.0000000000 3 3 6 6 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0231755 a.u. The AB contribution to the correlation energy is: -0.1808620 a.u. The total correlation energy is -0.227213044680 a.u. Convergence information after 19 iterations: Largest element of residual vector : 0.57683112E-12. Largest element of DIIS residual : 0.36961843E-12. Amplitude equations converged in 19iterations. The AA contribution to the correlation energy is: -0.0231755 a.u. The AB contribution to the correlation energy is: -0.1808620 a.u. The total correlation energy is -0.227213044680 a.u. The CC iterations have converged. Summary of iterative solution of CC equations ----------------------------------------------------------- Correlation Total Iteration Energy Energy ----------------------------------------------------------- 0 -0.217402987673 -76.231444566221 DIIS 1 -0.222678984968 -76.236720563516 DIIS 2 -0.226019342466 -76.240060921014 DIIS 3 -0.226916977728 -76.240958556275 DIIS 4 -0.227194248846 -76.241235827393 DIIS 5 -0.227211136291 -76.241252714838 DIIS 6 -0.227213555491 -76.241255134038 DIIS 7 -0.227212925005 -76.241254503552 DIIS 8 -0.227213101937 -76.241254680484 DIIS 9 -0.227213073764 -76.241254652312 DIIS 10 -0.227213050265 -76.241254628812 DIIS 11 -0.227213045496 -76.241254624044 DIIS 12 -0.227213044758 -76.241254623305 DIIS 13 -0.227213044633 -76.241254623180 DIIS 14 -0.227213044663 -76.241254623211 DIIS 15 -0.227213044670 -76.241254623217 DIIS 16 -0.227213044678 -76.241254623225 DIIS 17 -0.227213044680 -76.241254623227 DIIS 18 -0.227213044680 -76.241254623228 DIIS 19 -0.227213044680 -76.241254623228 DIIS ----------------------------------------------------------- A miracle has come to pass. The CC iterations have converged. @CHECKOUT-I, Total execution time : 0.1300 seconds. in runit xvcc 0 GETMEM: Allocated 24 MB of memory in. there are 1 more gradients @CHECKOUT-I, Total execution time : 0.0000 seconds. in runit xsymcor 0 JODA beginning optimization cycle # 5. 1 O 8 15.99491 2 H 1 1.00783 3 H 1 1.00783 Rotational constants (in cm-1): 9.4448011084 14.8076250404 26.0786248383 Rotational constants (in MHz): 283148.0536301980 443921.4929912189 781817.6136844510 @SYMMETRY-I, Point group has changed to C2v . There are 25 basis functions. in runit xjoda 0 One- and two-electron integrals over symmetry-adapted AOs are calculated. Spherical harmonics are used. Integrals less than 0.10E-13 are neglected. Basis function not normalized: Center (as ordered in MOL file): 1 Angular Momentum type : s Offset within angular momentum : 1 : 1.2653122098 Basis function not normalized: Center (as ordered in MOL file): 1 Angular Momentum type : p Offset within angular momentum : 1 : 1.4399227038 Basis function not normalized: Center (as ordered in MOL file): 2 Angular Momentum type : s Offset within angular momentum : 1 : 1.7013118403 Nuclear repulsion energy : 9.1511139049 a.u. required memory for a1 array 4002504 words required memory for a2 array 2008856 words GETMEM: Allocated 30 MB of memory in. @MOLECU-I, One electron integrals required 0.01000 seconds. @TWOEL-I, 3047 integrals of symmetry type I I I I @TWOEL-I, 5200 integrals of symmetry type I J I J @TWOEL-I, 3309 integrals of symmetry type I I J J @TWOEL-I, 1891 integrals of symmetry type I J K L @TWOEL-I, Total number of 2-e integrals 13447. @MOLECU-I, Two electron integrals required 0.06000 seconds. @CHECKOUT-I, Total execution time : 0.0800 seconds. in runit xvmol 0 GETMEM: Allocated 24 MB of memory in. @CHECKOUT-I, Total execution time : 0.0100 seconds. in runit xvmol2ja 0 There are 25 functions in the AO basis. There are 4 irreducible representations. Irrep # of functions 1 12 2 4 3 7 4 2 Parameters for SCF calculation: SCF reference function: RHF Maximum number of iterations: 150 Full symmetry point group: C2v Computational point group: C2v Initial density matrix: MOREAD SCF convergence tolerance: 10**(-12) DIIS convergence acceleration: ON Latest start for DIIS: 8 DIIS order: 6 Memory information: 73338 words required. Fock matrices are constructed from AO integral file. GETMEM: Allocated 0 MB of memory in. Initialization and symmetry analysis required 0.000 seconds. @INITGES-I, Occupancies from core Hamiltonian: Alpha population by irrep: 3 1 1 0 Beta population by irrep: 3 1 1 0 -------------------------------------------------------------------- Iteration Total Energy Largest Density Difference -------------------------------------------------------------------- processed 3047 ao basis integrals from 6 buffers. processed 3309 ao basis integrals from 6 buffers. processed 5200 ao basis integrals from 9 buffers. 0 9.1511139049 0.0000000000D+00 current occupation vector 3 1 1 0 3 1 1 0 processed 3047 ao basis integrals from 6 buffers. processed 3309 ao basis integrals from 6 buffers. processed 5200 ao basis integrals from 9 buffers. 1 -67.9424544104 0.2682699108D+01 largest error matrix element: -0.3960863265D+01 norm of error vector: 0.1041614805D+02 current occupation vector 3 1 1 0 3 1 1 0 processed 3047 ao basis integrals from 6 buffers. processed 3309 ao basis integrals from 6 buffers. processed 5200 ao basis integrals from 9 buffers. 2 -69.7211819960 0.5515988577D+01 largest error matrix element: -0.1522850377D+01 norm of error vector: 0.5262343312D+01 current occupation vector 3 0 2 0 3 0 2 0 processed 3047 ao basis integrals from 6 buffers. processed 3309 ao basis integrals from 6 buffers. processed 5200 ao basis integrals from 9 buffers. 3 -73.1566879713 0.5511242593D+01 largest error matrix element: -0.1420638510D+01 norm of error vector: 0.5241638981D+01 current occupation vector 3 1 1 0 3 1 1 0 processed 3047 ao basis integrals from 6 buffers. processed 3309 ao basis integrals from 6 buffers. processed 5200 ao basis integrals from 9 buffers. 4 -73.3640346715 0.3013025407D+01 largest error matrix element: 0.1134217357D+01 norm of error vector: 0.3963418032D+01 current occupation vector 4 0 1 0 4 0 1 0 processed 3047 ao basis integrals from 6 buffers. processed 3309 ao basis integrals from 6 buffers. processed 5200 ao basis integrals from 9 buffers. 5 -74.6267200643 0.2900187096D+01 largest error matrix element: 0.1148786087D+01 norm of error vector: 0.3906103168D+01 current occupation vector 3 1 1 0 3 1 1 0 processed 3047 ao basis integrals from 6 buffers. processed 3309 ao basis integrals from 6 buffers. processed 5200 ao basis integrals from 9 buffers. 6 -75.4842897794 0.1093476292D+01 largest error matrix element: 0.7899953415D+00 norm of error vector: 0.2413697367D+01 current occupation vector 3 1 1 0 3 1 1 0 processed 3047 ao basis integrals from 6 buffers. processed 3309 ao basis integrals from 6 buffers. processed 5200 ao basis integrals from 9 buffers. 7 -75.8248187849 0.5976293612D+00 largest error matrix element: -0.4629594890D+00 norm of error vector: 0.1549400800D+01 current occupation vector 3 1 1 0 3 1 1 0 processed 3047 ao basis integrals from 6 buffers. processed 3309 ao basis integrals from 6 buffers. processed 5200 ao basis integrals from 9 buffers. 8 -75.9479659426 0.3791024965D+00 largest error matrix element: 0.2902715237D+00 norm of error vector: 0.8891371898D+00 current occupation vector 3 1 1 0 3 1 1 0 processed 3047 ao basis integrals from 6 buffers. processed 3309 ao basis integrals from 6 buffers. processed 5200 ao basis integrals from 9 buffers. 9 -76.0140215497 0.1392323393D+00 largest error matrix element: 0.2234065137D-02 norm of error vector: 0.6775820573D-02 current occupation vector 3 1 1 0 3 1 1 0 processed 3047 ao basis integrals from 6 buffers. processed 3309 ao basis integrals from 6 buffers. processed 5200 ao basis integrals from 9 buffers. 10 -76.0140322009 0.2210731792D-02 largest error matrix element: -0.1171556753D-02 norm of error vector: 0.2829573305D-02 current occupation vector 3 1 1 0 3 1 1 0 processed 3047 ao basis integrals from 6 buffers. processed 3309 ao basis integrals from 6 buffers. processed 5200 ao basis integrals from 9 buffers. 11 -76.0140336097 0.9201033622D-03 largest error matrix element: 0.1229635964D-03 norm of error vector: 0.3347089064D-03 current occupation vector 3 1 1 0 3 1 1 0 processed 3047 ao basis integrals from 6 buffers. processed 3309 ao basis integrals from 6 buffers. processed 5200 ao basis integrals from 9 buffers. 12 -76.0140336443 0.1484220615D-03 largest error matrix element: 0.1795901799D-04 norm of error vector: 0.4462148680D-04 current occupation vector 3 1 1 0 3 1 1 0 processed 3047 ao basis integrals from 6 buffers. processed 3309 ao basis integrals from 6 buffers. processed 5200 ao basis integrals from 9 buffers. 13 -76.0140336447 0.1775710521D-04 largest error matrix element: -0.2595335637D-05 norm of error vector: 0.6794426486D-05 current occupation vector 3 1 1 0 3 1 1 0 processed 3047 ao basis integrals from 6 buffers. processed 3309 ao basis integrals from 6 buffers. processed 5200 ao basis integrals from 9 buffers. 14 -76.0140336447 0.2834612946D-05 largest error matrix element: -0.4919190991D-06 norm of error vector: 0.1200827624D-05 current occupation vector 3 1 1 0 3 1 1 0 processed 3047 ao basis integrals from 6 buffers. processed 3309 ao basis integrals from 6 buffers. processed 5200 ao basis integrals from 9 buffers. 15 -76.0140336447 0.5090216090D-06 largest error matrix element: -0.1046420798D-06 norm of error vector: 0.3226743813D-06 current occupation vector 3 1 1 0 3 1 1 0 processed 3047 ao basis integrals from 6 buffers. processed 3309 ao basis integrals from 6 buffers. processed 5200 ao basis integrals from 9 buffers. 16 -76.0140336447 0.1058178574D-06 largest error matrix element: 0.1852079095D-07 norm of error vector: 0.6326424403D-07 current occupation vector 3 1 1 0 3 1 1 0 processed 3047 ao basis integrals from 6 buffers. processed 3309 ao basis integrals from 6 buffers. processed 5200 ao basis integrals from 9 buffers. 17 -76.0140336447 0.3046576513D-07 largest error matrix element: 0.3313708059D-08 norm of error vector: 0.1112095726D-07 current occupation vector 3 1 1 0 3 1 1 0 processed 3047 ao basis integrals from 6 buffers. processed 3309 ao basis integrals from 6 buffers. processed 5200 ao basis integrals from 9 buffers. 18 -76.0140336447 0.3973466112D-08 largest error matrix element: -0.1719991557D-08 norm of error vector: 0.4889966922D-08 current occupation vector 3 1 1 0 3 1 1 0 processed 3047 ao basis integrals from 6 buffers. processed 3309 ao basis integrals from 6 buffers. processed 5200 ao basis integrals from 9 buffers. 19 -76.0140336447 0.1271674877D-08 largest error matrix element: -0.1768186495D-09 norm of error vector: 0.4669651524D-09 current occupation vector 3 1 1 0 3 1 1 0 processed 3047 ao basis integrals from 6 buffers. processed 3309 ao basis integrals from 6 buffers. processed 5200 ao basis integrals from 9 buffers. 20 -76.0140336447 0.1459490861D-09 largest error matrix element: -0.3273396030D-10 norm of error vector: 0.1115315768D-09 current occupation vector 3 1 1 0 3 1 1 0 processed 3047 ao basis integrals from 6 buffers. processed 3309 ao basis integrals from 6 buffers. processed 5200 ao basis integrals from 9 buffers. 21 -76.0140336447 0.4006595056D-10 largest error matrix element: -0.8880061986D-11 norm of error vector: 0.2182891821D-10 current occupation vector 3 1 1 0 3 1 1 0 processed 3047 ao basis integrals from 6 buffers. processed 3309 ao basis integrals from 6 buffers. processed 5200 ao basis integrals from 9 buffers. 22 -76.0140336447 0.9305556326D-11 largest error matrix element: 0.1765428771D-11 norm of error vector: 0.3523184650D-11 current occupation vector 3 1 1 0 3 1 1 0 processed 3047 ao basis integrals from 6 buffers. processed 3309 ao basis integrals from 6 buffers. processed 5200 ao basis integrals from 9 buffers. 23 -76.0140336447 0.1789790538D-11 largest error matrix element: 0.2213068339D-12 norm of error vector: 0.5486289917D-12 current occupation vector 3 1 1 0 3 1 1 0 SCF has converged. processed 3047 ao basis integrals from 6 buffers. processed 3309 ao basis integrals from 6 buffers. processed 5200 ao basis integrals from 9 buffers. E(SCF)= -76.0140336447 0.2453592884D-12 Eigenvector printing suppressed. @PUTMOS-I, Writing converged MOs to NEWMOS. @PUTMOS-I, Symmetry 1 Full 3 Partial 0 @PUTMOS-I, Symmetry 2 Full 1 Partial 0 @PUTMOS-I, Symmetry 3 Full 1 Partial 3 @PUTMOS-I, Symmetry 4 Full 0 Partial 2 @PUTMOS-I, NEWMOS already exists and will be deleted. @PRJDEN-I, Analyzing reference function density. Trace of projected alpha density matrix = 1.000000000 Alpha part of wavefunction is symmetric. ORBITAL EIGENVALUES (ALPHA) (1H = 27.2116089 eV) MO # E(hartree) E(eV) FULLSYM COMPSYM ---- -------------------- -------------------- ------- --------- 1 1 -20.5530486763 -559.2815220092 A1 A1 (1) 2 2 -1.3322077865 -36.2515172411 A1 A1 (1) 3 17 -0.6932437829 -18.8642786829 B2 B2 (3) 4 3 -0.5689872675 -15.4830589859 A1 A1 (1) 5 13 -0.4935261048 -13.4296393391 B1 B1 (2) +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ 6 4 0.1912234135 5.2034967384 A1 A1 (1) 7 18 0.2561883389 6.9712968784 B2 B2 (3) 8 19 0.7865594262 21.4035474709 B2 B2 (3) 9 5 0.8769113842 23.8621696152 A1 A1 (1) 10 6 1.1732398077 31.9257427771 A1 A1 (1) 11 14 1.2026430696 32.7258528406 B1 B1 (2) 12 20 1.2714946106 34.5994140459 B2 B2 (3) 13 7 1.5518916321 42.2294681278 A1 A1 (1) 14 24 1.6043804999 43.6577746689 A2 A2 (4) 15 15 1.7995631366 48.9690082389 B1 B1 (2) 16 8 2.0333523484 55.3307888343 A1 A1 (1) 17 21 2.0684253940 56.2851828323 B2 B2 (3) 18 22 2.5502597767 69.3966716023 B2 B2 (3) 19 9 2.6102320101 71.0286125620 A1 A1 (1) 20 16 3.3369750150 90.8044589717 B1 B1 (2) 21 25 3.3775252976 91.9078974044 A2 A2 (4) 22 10 3.5747684967 97.2752021940 A1 A1 (1) 23 11 3.9403962882 107.2245226539 A1 A1 (1) 24 23 4.2417537919 115.4249451785 B2 B2 (3) 25 12 26.0913432166 709.9874269405 A1 A1 (1) VSCF finished. @CHECKOUT-I, Total execution time : 0.0400 seconds. in runit xvscf 0 GETMEM: Allocated 24 MB of memory in. Full RHF integral transformation Transformation of IIII integrals : 1 pass through the AO integral file was required. 3047 AO integrals were read. 3548 MO integrals were written to HF2. Transformation of IIJJ integrals : 1 pass through the AO integral file was required. 3309 AO integrals were read. 3592 MO integrals were written to HF2. Transformation of IJIJ integrals : 1 pass through the AO integral file was required. 5200 AO integrals were read. 5593 MO integrals were written to HF2. Transformation of IJKL integrals : 1 pass through the AO integral file was required. 1891 AO integrals were read. 2016 MO integrals were written to HF2. Summary of active molecular orbitals: ------------------------------------------------------------------------ Index Eigenvalue Symmetry Index Eigenvalue Symmetry ------------------------------------------------------------------------ 1 -20.5530487 1 14 26.0913432 1 2 -1.3322078 1 15 1.2026431 2 3 -0.5689873 1 16 1.7995631 2 4 -0.4935261 2 17 3.3369750 2 5 -0.6932438 3 18 0.2561883 3 6 0.1912234 1 19 0.7865594 3 7 0.8769114 1 20 1.2714946 3 8 1.1732398 1 21 2.0684254 3 9 1.5518916 1 22 2.5502598 3 10 2.0333523 1 23 4.2417538 3 11 2.6102320 1 24 1.6043805 4 12 3.5747685 1 25 3.3775253 4 13 3.9403963 1 ------------------------------------------------------------------------ @CHECKOUT-I, Total execution time : 0.0100 seconds. in runit xvtran 0 GETMEM: Allocated 24 MB of memory in. Processing integrals for CCSD calculation. @GMOIAA-I, Processing MO integrals for spin case AA. @GMOIAA-I, Generation of integral list completed. TYPE NUMBER ---- -------- PPPP 6126 PPPH 5760 PPHH 1431 PHPH 933 PHHH 450 HHHH 49 TOTAL 14749 compressed abcd list will be used compressed abcd list will be used @FORMT2-I, Second-order MBPT correlation energies: ---------------------------------------------- E(SCF) = -76.014033644727 a.u. E2(AA) = -0.026022907752 a.u. E2(AB) = -0.165366639837 a.u. E2(TOT) = -0.217412455341 a.u. Total MBPT(2) energy = -76.231446100068 a.u. ---------------------------------------------- Largest T2 amplitudes for spin case AB: _ _ _ _ _ _ i j a b i j a b i j a b ----------------------------------------------------------------------------- [ 4 4 15 15]-0.04707 [ 3 3 8 8]-0.03220 [ 5 5 19 19]-0.03024 [ 4 3 15 8]-0.02923 [ 3 4 8 15]-0.02923 [ 5 5 18 18]-0.02711 [ 5 4 20 15]-0.02383 [ 4 5 15 20]-0.02383 [ 5 4 18 15]-0.02318 [ 4 5 15 18]-0.02318 [ 5 5 7 7]-0.02309 [ 5 5 20 20]-0.02213 [ 3 3 19 19]-0.02200 [ 5 3 18 8]-0.01873 [ 3 5 8 18]-0.01873 ----------------------------------------------------------------------------- Norm of T2AB vector ( 2762 symmetry allowed elements): 0.1942218756. ----------------------------------------------------------------------------- @CHECKOUT-I, Total execution time : 0.0100 seconds. in runit xintprc 0 GETMEM: Allocated 24 MB of memory in. CCSD energy will be calculated. Correlation energies computed from initial T amplitudes: Initial T amplitudes: Largest T2 amplitudes for spin case AB: _ _ _ _ _ _ i j a b i j a b i j a b ----------------------------------------------------------------------------- [ 4 4 15 15]-0.04707 [ 3 3 8 8]-0.03220 [ 5 5 19 19]-0.03024 [ 4 3 15 8]-0.02923 [ 3 4 8 15]-0.02923 [ 5 5 18 18]-0.02711 [ 5 4 20 15]-0.02383 [ 4 5 15 20]-0.02383 [ 5 4 18 15]-0.02318 [ 4 5 15 18]-0.02318 [ 5 5 7 7]-0.02309 [ 5 5 20 20]-0.02213 [ 3 3 19 19]-0.02200 [ 5 3 18 8]-0.01873 [ 3 5 8 18]-0.01873 ----------------------------------------------------------------------------- Norm of T2AB vector ( 2762 symmetry allowed elements): 0.1942218756. ----------------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0260229 a.u. The AB contribution to the correlation energy is: -0.1653666 a.u. The total correlation energy is -0.217412455341 a.u. W(mnij) AB contribution = 0.0285671172 a.u. W(abef) AB contribution = 0.0311518747 a.u. W(mbej) AB contribution = -0.0753462468 a.u. After 1 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0003462982 0.0058647455 5 22 T2 AA 0.0000207918 0.0034383869 5 4 18 15 T2 AB 0.0000084625-0.0036855301 5 5 19 19 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0239263 a.u. The AB contribution to the correlation energy is: -0.1748341 a.u. The total correlation energy is -0.222686673772 a.u. Convergence information after 1 iterations: Largest element of residual vector : 0.58647455E-02. Largest element of DIIS residual : 0.58647455E-02. W(mnij) AB contribution = 0.0325688045 a.u. W(abef) AB contribution = 0.0355670336 a.u. W(mbej) AB contribution = -0.0910043839 a.u. After 2 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000662107-0.0008754010 2 6 T2 AA 0.0000034499 0.0005356488 4 3 15 8 T2 AB 0.0000033202-0.0018435988 5 5 18 18 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0235399 a.u. The AB contribution to the correlation energy is: -0.1789475 a.u. The total correlation energy is -0.226027204980 a.u. Convergence information after 2 iterations: Largest element of residual vector : -0.18435988E-02. Largest element of DIIS residual : -0.21816310E-02. W(mnij) AB contribution = 0.0352841525 a.u. W(abef) AB contribution = 0.0384184604 a.u. W(mbej) AB contribution = -0.1000743293 a.u. After 3 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000328845 0.0008195464 3 6 T2 AA 0.0000015864 0.0002810422 5 4 18 15 T2 AB 0.0000007568-0.0003601688 5 5 19 18 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0232711 a.u. The AB contribution to the correlation energy is: -0.1803822 a.u. The total correlation energy is -0.226924404420 a.u. Convergence information after 3 iterations: Largest element of residual vector : 0.81954636E-03. Largest element of DIIS residual : 0.70429272E-03. W(mnij) AB contribution = 0.0358557379 a.u. W(abef) AB contribution = 0.0390115875 a.u. W(mbej) AB contribution = -0.1021941936 a.u. After 4 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000061720 0.0001612044 3 6 T2 AA 0.0000002374-0.0000360027 5 3 18 7 T2 AB 0.0000001798-0.0001324583 5 5 18 18 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0231929 a.u. The AB contribution to the correlation energy is: -0.1808160 a.u. The total correlation energy is -0.227201761357 a.u. Convergence information after 4 iterations: Largest element of residual vector : 0.16120441E-03. Largest element of DIIS residual : 0.93053884E-04. W(mnij) AB contribution = 0.0359253439 a.u. W(abef) AB contribution = 0.0390783997 a.u. W(mbej) AB contribution = -0.1024307718 a.u. After 5 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000033489 0.0001143824 3 6 T2 AA 0.0000000509-0.0000104713 5 3 18 7 T2 AB 0.0000000373 0.0000226461 5 5 6 6 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0231791 a.u. The AB contribution to the correlation energy is: -0.1808605 a.u. The total correlation energy is -0.227218638132 a.u. Convergence information after 5 iterations: Largest element of residual vector : 0.11438236E-03. Largest element of DIIS residual : 0.76978860E-04. Largest T1 amplitudes for spin case AA: i a i a i a ----------------------------------------------------------------------------- [ 5 22 ] 0.00711 [ 3 6 ] 0.00695 [ 5 18 ]-0.00584 [ 5 20 ] 0.00523 [ 3 11 ]-0.00478 [ 2 8 ]-0.00425 [ 2 6 ]-0.00373 [ 3 7 ] 0.00305 [ 4 16 ]-0.00298 [ 3 9 ] 0.00290 [ 2 11 ] 0.00283 [ 4 15 ]-0.00281 [ 2 10 ] 0.00236 [ 5 19 ]-0.00199 [ 2 13 ] 0.00087 ----------------------------------------------------------------------------- Norm of T1AA vector ( 36 symmetry allowed elements): 0.0164259338. ----------------------------------------------------------------------------- Largest T2 amplitudes for spin case AB: _ _ _ _ _ _ i j a b i j a b i j a b ----------------------------------------------------------------------------- [ 4 4 15 15]-0.05125 [ 5 5 19 19]-0.03624 [ 3 3 8 8]-0.03477 [ 5 5 18 18]-0.03041 [ 4 3 15 8]-0.02855 [ 3 4 8 15]-0.02855 [ 5 5 7 7]-0.02788 [ 3 3 19 19]-0.02597 [ 5 4 20 15]-0.02330 [ 4 5 15 20]-0.02330 [ 5 5 20 20]-0.02275 [ 5 4 18 15]-0.02180 [ 4 5 15 18]-0.02180 [ 5 3 7 19] 0.02158 [ 3 5 19 7] 0.02158 ----------------------------------------------------------------------------- Norm of T2AB vector ( 2762 symmetry allowed elements): 0.2164358473. ----------------------------------------------------------------------------- W(mnij) AB contribution = 0.0359352926 a.u. W(abef) AB contribution = 0.0390893066 a.u. W(mbej) AB contribution = -0.1024669623 a.u. After 6 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000011832 0.0000396343 3 6 T2 AA 0.0000000133-0.0000026555 5 3 18 7 T2 AB 0.0000000117 0.0000087946 5 5 6 6 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0231767 a.u. The AB contribution to the correlation energy is: -0.1808676 a.u. The total correlation energy is -0.227221058087 a.u. Convergence information after 6 iterations: Largest element of residual vector : 0.39634300E-04. Largest element of DIIS residual : 0.16852207E-04. W(mnij) AB contribution = 0.0359320150 a.u. W(abef) AB contribution = 0.0390861324 a.u. W(mbej) AB contribution = -0.1024558722 a.u. After 7 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000004349 0.0000149594 3 6 T2 AA 0.0000000049 0.0000010232 4 3 15 6 T2 AB 0.0000000026-0.0000016861 3 3 6 6 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0231772 a.u. The AB contribution to the correlation energy is: -0.1808661 a.u. The total correlation energy is -0.227220430258 a.u. Convergence information after 7 iterations: Largest element of residual vector : 0.14959444E-04. Largest element of DIIS residual : 0.39677834E-05. W(mnij) AB contribution = 0.0359327960 a.u. W(abef) AB contribution = 0.0390870416 a.u. W(mbej) AB contribution = -0.1024582271 a.u. After 8 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000632 0.0000021299 3 6 T2 AA 0.0000000019 0.0000004849 5 3 18 6 T2 AB 0.0000000011 0.0000010644 5 5 18 18 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0231772 a.u. The AB contribution to the correlation energy is: -0.1808663 a.u. The total correlation energy is -0.227220606956 a.u. Convergence information after 8 iterations: Largest element of residual vector : 0.21298658E-05. Largest element of DIIS residual : 0.72466623E-06. W(mnij) AB contribution = 0.0359324889 a.u. W(abef) AB contribution = 0.0390867198 a.u. W(mbej) AB contribution = -0.1024571708 a.u. After 9 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000115 0.0000003756 3 6 T2 AA 0.0000000005 0.0000001139 5 3 18 6 T2 AB 0.0000000003-0.0000002483 5 5 6 6 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0231772 a.u. The AB contribution to the correlation energy is: -0.1808661 a.u. The total correlation energy is -0.227220578994 a.u. Convergence information after 9 iterations: Largest element of residual vector : 0.37556751E-06. Largest element of DIIS residual : -0.15691949E-06. W(mnij) AB contribution = 0.0359324695 a.u. W(abef) AB contribution = 0.0390866982 a.u. W(mbej) AB contribution = -0.1024570678 a.u. After 10 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000024 0.0000000688 3 6 T2 AA 0.0000000001 0.0000000248 5 3 19 6 T2 AB 0.0000000001 0.0000000517 5 5 18 18 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0231773 a.u. The AB contribution to the correlation energy is: -0.1808661 a.u. The total correlation energy is -0.227220555573 a.u. Convergence information after 10 iterations: Largest element of residual vector : 0.68842665E-07. Largest element of DIIS residual : -0.49716131E-07. Largest T1 amplitudes for spin case AA: i a i a i a ----------------------------------------------------------------------------- [ 5 22 ] 0.00711 [ 3 6 ] 0.00704 [ 5 18 ]-0.00582 [ 5 20 ] 0.00523 [ 3 11 ]-0.00478 [ 2 8 ]-0.00425 [ 2 6 ]-0.00371 [ 3 7 ] 0.00307 [ 4 16 ]-0.00297 [ 3 9 ] 0.00290 [ 2 11 ] 0.00283 [ 4 15 ]-0.00281 [ 2 10 ] 0.00236 [ 5 19 ]-0.00198 [ 2 13 ] 0.00087 ----------------------------------------------------------------------------- Norm of T1AA vector ( 36 symmetry allowed elements): 0.0164599949. ----------------------------------------------------------------------------- Largest T2 amplitudes for spin case AB: _ _ _ _ _ _ i j a b i j a b i j a b ----------------------------------------------------------------------------- [ 4 4 15 15]-0.05124 [ 5 5 19 19]-0.03624 [ 3 3 8 8]-0.03476 [ 5 5 18 18]-0.03041 [ 4 3 15 8]-0.02854 [ 3 4 8 15]-0.02854 [ 5 5 7 7]-0.02787 [ 3 3 19 19]-0.02598 [ 5 4 20 15]-0.02330 [ 4 5 15 20]-0.02330 [ 5 5 20 20]-0.02275 [ 5 4 18 15]-0.02180 [ 4 5 15 18]-0.02180 [ 5 3 7 19] 0.02158 [ 3 5 19 7] 0.02158 ----------------------------------------------------------------------------- Norm of T2AB vector ( 2762 symmetry allowed elements): 0.2164286193. ----------------------------------------------------------------------------- W(mnij) AB contribution = 0.0359324457 a.u. W(abef) AB contribution = 0.0390866746 a.u. W(mbej) AB contribution = -0.1024569908 a.u. After 11 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000005-0.0000000113 3 6 T2 AA 0.0000000000 0.0000000033 5 3 18 6 T2 AB 0.0000000000-0.0000000103 3 3 18 18 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0231773 a.u. The AB contribution to the correlation energy is: -0.1808660 a.u. The total correlation energy is -0.227220550818 a.u. Convergence information after 11 iterations: Largest element of residual vector : -0.11270509E-07. Largest element of DIIS residual : -0.92106491E-08. W(mnij) AB contribution = 0.0359324462 a.u. W(abef) AB contribution = 0.0390866751 a.u. W(mbej) AB contribution = -0.1024569909 a.u. After 12 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000002 0.0000000037 3 6 T2 AA 0.0000000000 0.0000000007 5 3 18 6 T2 AB 0.0000000000 0.0000000030 3 3 6 6 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0231773 a.u. The AB contribution to the correlation energy is: -0.1808660 a.u. The total correlation energy is -0.227220550081 a.u. Convergence information after 12 iterations: Largest element of residual vector : 0.36652931E-08. Largest element of DIIS residual : 0.24246880E-08. W(mnij) AB contribution = 0.0359324456 a.u. W(abef) AB contribution = 0.0390866746 a.u. W(mbej) AB contribution = -0.1024569891 a.u. After 13 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000000 0.0000000007 3 6 T2 AA 0.0000000000 0.0000000001 3 2 8 6 T2 AB 0.0000000000-0.0000000006 3 3 18 18 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0231773 a.u. The AB contribution to the correlation energy is: -0.1808660 a.u. The total correlation energy is -0.227220549956 a.u. Convergence information after 13 iterations: Largest element of residual vector : 0.67844468E-09. Largest element of DIIS residual : -0.40257115E-09. W(mnij) AB contribution = 0.0359324456 a.u. W(abef) AB contribution = 0.0390866746 a.u. W(mbej) AB contribution = -0.1024569891 a.u. After 14 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000000 0.0000000006 3 6 T2 AA 0.0000000000 0.0000000000 5 2 19 6 T2 AB 0.0000000000 0.0000000001 5 5 6 6 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0231773 a.u. The AB contribution to the correlation energy is: -0.1808660 a.u. The total correlation energy is -0.227220549987 a.u. Convergence information after 14 iterations: Largest element of residual vector : 0.56309071E-09. Largest element of DIIS residual : 0.35254974E-09. W(mnij) AB contribution = 0.0359324457 a.u. W(abef) AB contribution = 0.0390866746 a.u. W(mbej) AB contribution = -0.1024569892 a.u. After 15 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000000 0.0000000002 3 6 T2 AA 0.0000000000 0.0000000000 5 3 18 7 T2 AB 0.0000000000 0.0000000000 5 3 6 18 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0231773 a.u. The AB contribution to the correlation energy is: -0.1808660 a.u. The total correlation energy is -0.227220549993 a.u. Convergence information after 15 iterations: Largest element of residual vector : 0.16004966E-09. Largest element of DIIS residual : 0.49924612E-10. Largest T1 amplitudes for spin case AA: i a i a i a ----------------------------------------------------------------------------- [ 5 22 ] 0.00711 [ 3 6 ] 0.00704 [ 5 18 ]-0.00582 [ 5 20 ] 0.00523 [ 3 11 ]-0.00478 [ 2 8 ]-0.00425 [ 2 6 ]-0.00371 [ 3 7 ] 0.00307 [ 4 16 ]-0.00297 [ 3 9 ] 0.00290 [ 2 11 ] 0.00283 [ 4 15 ]-0.00281 [ 2 10 ] 0.00236 [ 5 19 ]-0.00198 [ 2 13 ] 0.00087 ----------------------------------------------------------------------------- Norm of T1AA vector ( 36 symmetry allowed elements): 0.0164599846. ----------------------------------------------------------------------------- Largest T2 amplitudes for spin case AB: _ _ _ _ _ _ i j a b i j a b i j a b ----------------------------------------------------------------------------- [ 4 4 15 15]-0.05124 [ 5 5 19 19]-0.03624 [ 3 3 8 8]-0.03476 [ 5 5 18 18]-0.03041 [ 4 3 15 8]-0.02854 [ 3 4 8 15]-0.02854 [ 5 5 7 7]-0.02787 [ 3 3 19 19]-0.02598 [ 5 4 20 15]-0.02330 [ 4 5 15 20]-0.02330 [ 5 5 20 20]-0.02275 [ 5 4 18 15]-0.02180 [ 4 5 15 18]-0.02180 [ 5 3 7 19] 0.02158 [ 3 5 19 7] 0.02158 ----------------------------------------------------------------------------- Norm of T2AB vector ( 2762 symmetry allowed elements): 0.2164286190. ----------------------------------------------------------------------------- W(mnij) AB contribution = 0.0359324457 a.u. W(abef) AB contribution = 0.0390866747 a.u. W(mbej) AB contribution = -0.1024569893 a.u. After 16 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000000 0.0000000000 3 6 T2 AA 0.0000000000 0.0000000000 5 4 18 15 T2 AB 0.0000000000 0.0000000000 5 3 6 18 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0231773 a.u. The AB contribution to the correlation energy is: -0.1808660 a.u. The total correlation energy is -0.227220550001 a.u. Convergence information after 16 iterations: Largest element of residual vector : 0.43471057E-10. Largest element of DIIS residual : 0.15275619E-10. W(mnij) AB contribution = 0.0359324457 a.u. W(abef) AB contribution = 0.0390866747 a.u. W(mbej) AB contribution = -0.1024569893 a.u. After 17 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000000 0.0000000000 3 6 T2 AA 0.0000000000 0.0000000000 5 4 18 15 T2 AB 0.0000000000 0.0000000000 5 5 6 6 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0231773 a.u. The AB contribution to the correlation energy is: -0.1808660 a.u. The total correlation energy is -0.227220550003 a.u. Convergence information after 17 iterations: Largest element of residual vector : 0.63613515E-11. Largest element of DIIS residual : 0.26849170E-11. W(mnij) AB contribution = 0.0359324457 a.u. W(abef) AB contribution = 0.0390866747 a.u. W(mbej) AB contribution = -0.1024569893 a.u. After 18 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000000 0.0000000000 5 18 T2 AA 0.0000000000 0.0000000000 5 3 19 6 T2 AB 0.0000000000 0.0000000000 5 5 6 6 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0231773 a.u. The AB contribution to the correlation energy is: -0.1808660 a.u. The total correlation energy is -0.227220550004 a.u. Convergence information after 18 iterations: Largest element of residual vector : 0.13630538E-11. Largest element of DIIS residual : -0.83912895E-12. W(mnij) AB contribution = 0.0359324457 a.u. W(abef) AB contribution = 0.0390866747 a.u. W(mbej) AB contribution = -0.1024569893 a.u. After 19 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000000 0.0000000000 3 6 T2 AA 0.0000000000 0.0000000000 5 3 18 6 T2 AB 0.0000000000 0.0000000000 3 3 6 6 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0231773 a.u. The AB contribution to the correlation energy is: -0.1808660 a.u. The total correlation energy is -0.227220550004 a.u. Convergence information after 19 iterations: Largest element of residual vector : 0.57487608E-12. Largest element of DIIS residual : 0.36769516E-12. Amplitude equations converged in 19iterations. The AA contribution to the correlation energy is: -0.0231773 a.u. The AB contribution to the correlation energy is: -0.1808660 a.u. The total correlation energy is -0.227220550004 a.u. The CC iterations have converged. Summary of iterative solution of CC equations ----------------------------------------------------------- Correlation Total Iteration Energy Energy ----------------------------------------------------------- 0 -0.217412455341 -76.231446100068 DIIS 1 -0.222686673772 -76.236720318499 DIIS 2 -0.226027204980 -76.240060849707 DIIS 3 -0.226924404420 -76.240958049147 DIIS 4 -0.227201761357 -76.241235406084 DIIS 5 -0.227218638132 -76.241252282859 DIIS 6 -0.227221058087 -76.241254702814 DIIS 7 -0.227220430258 -76.241254074985 DIIS 8 -0.227220606956 -76.241254251683 DIIS 9 -0.227220578994 -76.241254223721 DIIS 10 -0.227220555573 -76.241254200300 DIIS 11 -0.227220550818 -76.241254195545 DIIS 12 -0.227220550081 -76.241254194808 DIIS 13 -0.227220549956 -76.241254194684 DIIS 14 -0.227220549987 -76.241254194714 DIIS 15 -0.227220549993 -76.241254194720 DIIS 16 -0.227220550001 -76.241254194728 DIIS 17 -0.227220550003 -76.241254194730 DIIS 18 -0.227220550004 -76.241254194731 DIIS 19 -0.227220550004 -76.241254194731 DIIS ----------------------------------------------------------- A miracle has come to pass. The CC iterations have converged. @CHECKOUT-I, Total execution time : 0.1400 seconds. in runit xvcc 0 GETMEM: Allocated 24 MB of memory in. there are 1 more gradients @CHECKOUT-I, Total execution time : 0.0000 seconds. in runit xsymcor 0 JODA beginning optimization cycle # 5. 1 O 8 15.99491 2 H 1 1.00783 3 H 1 1.00783 Rotational constants (in cm-1): 9.4149809142 14.7344576157 26.0786248383 Rotational constants (in MHz): 282254.0665729341 441727.9884745542 781817.6136844510 @SYMMETRY-I, Point group has changed to C2v . There are 25 basis functions. in runit xjoda 0 One- and two-electron integrals over symmetry-adapted AOs are calculated. Spherical harmonics are used. Integrals less than 0.10E-13 are neglected. Basis function not normalized: Center (as ordered in MOL file): 1 Angular Momentum type : s Offset within angular momentum : 1 : 1.2653122098 Basis function not normalized: Center (as ordered in MOL file): 1 Angular Momentum type : p Offset within angular momentum : 1 : 1.4399227038 Basis function not normalized: Center (as ordered in MOL file): 2 Angular Momentum type : s Offset within angular momentum : 1 : 1.7013118403 Nuclear repulsion energy : 9.1369467561 a.u. required memory for a1 array 4002504 words required memory for a2 array 2008856 words GETMEM: Allocated 30 MB of memory in. @MOLECU-I, One electron integrals required 0.01000 seconds. @TWOEL-I, 3047 integrals of symmetry type I I I I @TWOEL-I, 5200 integrals of symmetry type I J I J @TWOEL-I, 3309 integrals of symmetry type I I J J @TWOEL-I, 1891 integrals of symmetry type I J K L @TWOEL-I, Total number of 2-e integrals 13447. @MOLECU-I, Two electron integrals required 0.06000 seconds. @CHECKOUT-I, Total execution time : 0.0800 seconds. in runit xvmol 0 GETMEM: Allocated 24 MB of memory in. @CHECKOUT-I, Total execution time : 0.0000 seconds. in runit xvmol2ja 0 There are 25 functions in the AO basis. There are 4 irreducible representations. Irrep # of functions 1 12 2 4 3 7 4 2 Parameters for SCF calculation: SCF reference function: RHF Maximum number of iterations: 150 Full symmetry point group: C2v Computational point group: C2v Initial density matrix: MOREAD SCF convergence tolerance: 10**(-12) DIIS convergence acceleration: ON Latest start for DIIS: 8 DIIS order: 6 Memory information: 73338 words required. Fock matrices are constructed from AO integral file. GETMEM: Allocated 0 MB of memory in. Initialization and symmetry analysis required 0.000 seconds. @INITGES-I, Occupancies from core Hamiltonian: Alpha population by irrep: 3 1 1 0 Beta population by irrep: 3 1 1 0 -------------------------------------------------------------------- Iteration Total Energy Largest Density Difference -------------------------------------------------------------------- processed 3047 ao basis integrals from 6 buffers. processed 3309 ao basis integrals from 6 buffers. processed 5200 ao basis integrals from 9 buffers. 0 9.1369467561 0.0000000000D+00 current occupation vector 3 1 1 0 3 1 1 0 processed 3047 ao basis integrals from 6 buffers. processed 3309 ao basis integrals from 6 buffers. processed 5200 ao basis integrals from 9 buffers. 1 -67.9451096409 0.2682524929D+01 largest error matrix element: -0.3960283618D+01 norm of error vector: 0.1041034272D+02 current occupation vector 3 1 1 0 3 1 1 0 processed 3047 ao basis integrals from 6 buffers. processed 3309 ao basis integrals from 6 buffers. processed 5200 ao basis integrals from 9 buffers. 2 -69.7212054334 0.5496118963D+01 largest error matrix element: -0.1523106618D+01 norm of error vector: 0.5262308923D+01 current occupation vector 3 0 2 0 3 0 2 0 processed 3047 ao basis integrals from 6 buffers. processed 3309 ao basis integrals from 6 buffers. processed 5200 ao basis integrals from 9 buffers. 3 -73.1531562399 0.5491394222D+01 largest error matrix element: -0.1421887374D+01 norm of error vector: 0.5241914358D+01 current occupation vector 3 1 1 0 3 1 1 0 processed 3047 ao basis integrals from 6 buffers. processed 3309 ao basis integrals from 6 buffers. processed 5200 ao basis integrals from 9 buffers. 4 -73.3608760079 0.3012568148D+01 largest error matrix element: 0.1135471728D+01 norm of error vector: 0.3965580165D+01 current occupation vector 4 0 1 0 4 0 1 0 processed 3047 ao basis integrals from 6 buffers. processed 3309 ao basis integrals from 6 buffers. processed 5200 ao basis integrals from 9 buffers. 5 -74.6226417737 0.2899811609D+01 largest error matrix element: -0.1150496073D+01 norm of error vector: 0.3909850154D+01 current occupation vector 3 1 1 0 3 1 1 0 processed 3047 ao basis integrals from 6 buffers. processed 3309 ao basis integrals from 6 buffers. processed 5200 ao basis integrals from 9 buffers. 6 -75.4809077999 0.1094840022D+01 largest error matrix element: -0.7925034295D+00 norm of error vector: 0.2419621687D+01 current occupation vector 3 1 1 0 3 1 1 0 processed 3047 ao basis integrals from 6 buffers. processed 3309 ao basis integrals from 6 buffers. processed 5200 ao basis integrals from 9 buffers. 7 -75.8229744317 0.5993731471D+00 largest error matrix element: 0.4651151544D+00 norm of error vector: 0.1556028795D+01 current occupation vector 3 1 1 0 3 1 1 0 processed 3047 ao basis integrals from 6 buffers. processed 3309 ao basis integrals from 6 buffers. processed 5200 ao basis integrals from 9 buffers. 8 -75.9470825852 0.3808059096D+00 largest error matrix element: 0.2921401317D+00 norm of error vector: 0.8941079061D+00 current occupation vector 3 1 1 0 3 1 1 0 processed 3047 ao basis integrals from 6 buffers. processed 3309 ao basis integrals from 6 buffers. processed 5200 ao basis integrals from 9 buffers. 9 -76.0139379819 0.1400027798D+00 largest error matrix element: -0.2271423420D-02 norm of error vector: 0.6882793635D-02 current occupation vector 3 1 1 0 3 1 1 0 processed 3047 ao basis integrals from 6 buffers. processed 3309 ao basis integrals from 6 buffers. processed 5200 ao basis integrals from 9 buffers. 10 -76.0139490086 0.2243910458D-02 largest error matrix element: 0.1188967521D-02 norm of error vector: 0.2866025374D-02 current occupation vector 3 1 1 0 3 1 1 0 processed 3047 ao basis integrals from 6 buffers. processed 3309 ao basis integrals from 6 buffers. processed 5200 ao basis integrals from 9 buffers. 11 -76.0139504607 0.9353343025D-03 largest error matrix element: -0.1257519075D-03 norm of error vector: 0.3411849439D-03 current occupation vector 3 1 1 0 3 1 1 0 processed 3047 ao basis integrals from 6 buffers. processed 3309 ao basis integrals from 6 buffers. processed 5200 ao basis integrals from 9 buffers. 12 -76.0139504968 0.1517263551D-03 largest error matrix element: -0.1840097568D-04 norm of error vector: 0.4552065914D-04 current occupation vector 3 1 1 0 3 1 1 0 processed 3047 ao basis integrals from 6 buffers. processed 3309 ao basis integrals from 6 buffers. processed 5200 ao basis integrals from 9 buffers. 13 -76.0139504972 0.1820368555D-04 largest error matrix element: 0.2645382234D-05 norm of error vector: 0.6957926856D-05 current occupation vector 3 1 1 0 3 1 1 0 processed 3047 ao basis integrals from 6 buffers. processed 3309 ao basis integrals from 6 buffers. processed 5200 ao basis integrals from 9 buffers. 14 -76.0139504972 0.2914209926D-05 largest error matrix element: 0.5187561283D-06 norm of error vector: 0.1260156411D-05 current occupation vector 3 1 1 0 3 1 1 0 processed 3047 ao basis integrals from 6 buffers. processed 3309 ao basis integrals from 6 buffers. processed 5200 ao basis integrals from 9 buffers. 15 -76.0139504972 0.5390106996D-06 largest error matrix element: -0.1090190659D-06 norm of error vector: 0.3379003433D-06 current occupation vector 3 1 1 0 3 1 1 0 processed 3047 ao basis integrals from 6 buffers. processed 3309 ao basis integrals from 6 buffers. processed 5200 ao basis integrals from 9 buffers. 16 -76.0139504972 0.1106658672D-06 largest error matrix element: -0.1896421635D-07 norm of error vector: 0.6569446312D-07 current occupation vector 3 1 1 0 3 1 1 0 processed 3047 ao basis integrals from 6 buffers. processed 3309 ao basis integrals from 6 buffers. processed 5200 ao basis integrals from 9 buffers. 17 -76.0139504972 0.3135298454D-07 largest error matrix element: 0.3391653677D-08 norm of error vector: 0.1152844368D-07 current occupation vector 3 1 1 0 3 1 1 0 processed 3047 ao basis integrals from 6 buffers. processed 3309 ao basis integrals from 6 buffers. processed 5200 ao basis integrals from 9 buffers. 18 -76.0139504972 0.4288092215D-08 largest error matrix element: -0.1761911548D-08 norm of error vector: 0.5035894998D-08 current occupation vector 3 1 1 0 3 1 1 0 processed 3047 ao basis integrals from 6 buffers. processed 3309 ao basis integrals from 6 buffers. processed 5200 ao basis integrals from 9 buffers. 19 -76.0139504972 0.1301723285D-08 largest error matrix element: -0.1791701071D-09 norm of error vector: 0.4765901512D-09 current occupation vector 3 1 1 0 3 1 1 0 processed 3047 ao basis integrals from 6 buffers. processed 3309 ao basis integrals from 6 buffers. processed 5200 ao basis integrals from 9 buffers. 20 -76.0139504972 0.1499186331D-09 largest error matrix element: -0.3383960539D-10 norm of error vector: 0.1149650665D-09 current occupation vector 3 1 1 0 3 1 1 0 processed 3047 ao basis integrals from 6 buffers. processed 3309 ao basis integrals from 6 buffers. processed 5200 ao basis integrals from 9 buffers. 21 -76.0139504972 0.4125821906D-10 largest error matrix element: -0.8983053035D-11 norm of error vector: 0.2210809983D-10 current occupation vector 3 1 1 0 3 1 1 0 processed 3047 ao basis integrals from 6 buffers. processed 3309 ao basis integrals from 6 buffers. processed 5200 ao basis integrals from 9 buffers. 22 -76.0139504972 0.9498180020D-11 largest error matrix element: 0.1796443805D-11 norm of error vector: 0.3586934012D-11 current occupation vector 3 1 1 0 3 1 1 0 processed 3047 ao basis integrals from 6 buffers. processed 3309 ao basis integrals from 6 buffers. processed 5200 ao basis integrals from 9 buffers. 23 -76.0139504972 0.1802114014D-11 largest error matrix element: -0.2582883920D-12 norm of error vector: 0.6188632158D-12 current occupation vector 3 1 1 0 3 1 1 0 SCF has converged. processed 3047 ao basis integrals from 6 buffers. processed 3309 ao basis integrals from 6 buffers. processed 5200 ao basis integrals from 9 buffers. E(SCF)= -76.0139504972 0.2776667785D-12 Eigenvector printing suppressed. @PUTMOS-I, Writing converged MOs to NEWMOS. @PUTMOS-I, Symmetry 1 Full 3 Partial 0 @PUTMOS-I, Symmetry 2 Full 1 Partial 0 @PUTMOS-I, Symmetry 3 Full 1 Partial 3 @PUTMOS-I, Symmetry 4 Full 0 Partial 2 @PUTMOS-I, NEWMOS already exists and will be deleted. @PRJDEN-I, Analyzing reference function density. Trace of projected alpha density matrix = 1.000000000 Alpha part of wavefunction is symmetric. ORBITAL EIGENVALUES (ALPHA) (1H = 27.2116089 eV) MO # E(hartree) E(eV) FULLSYM COMPSYM ---- -------------------- -------------------- ------- --------- 1 1 -20.5532187727 -559.2861506058 A1 A1 (1) 2 2 -1.3313590779 -36.2284225162 A1 A1 (1) 3 17 -0.6927435110 -18.8506654792 B2 B2 (3) 4 3 -0.5684310254 -15.4679227419 A1 A1 (1) 5 13 -0.4933712500 -13.4254254896 B1 B1 (2) +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ 6 4 0.1909968750 5.1973322624 A1 A1 (1) 7 18 0.2559490445 6.9647852931 B2 B2 (3) 8 19 0.7859827684 21.3878556856 B2 B2 (3) 9 5 0.8748011173 23.8047458587 A1 A1 (1) 10 6 1.1733571199 31.9289350325 A1 A1 (1) 11 14 1.2026793078 32.7268389409 B1 B1 (2) 12 20 1.2714789417 34.5989876691 B2 B2 (3) 13 7 1.5536468049 42.2772292043 A1 A1 (1) 14 24 1.6035576659 43.6353840307 A2 A2 (4) 15 15 1.8000929047 48.9834240830 B1 B1 (2) 16 8 2.0339750238 55.3477328340 A1 A1 (1) 17 21 2.0657769332 56.2131139538 B2 B2 (3) 18 22 2.5469573539 69.3068073659 B2 B2 (3) 19 9 2.6063727905 70.9235969875 A1 A1 (1) 20 16 3.3348249304 90.7459517129 B1 B1 (2) 21 25 3.3765608581 91.8816534531 A2 A2 (4) 22 10 3.5722009160 97.2053341910 A1 A1 (1) 23 11 3.9396576001 107.2044217613 A1 A1 (1) 24 23 4.2392775824 115.3575635333 B2 B2 (3) 25 12 26.0897201845 709.9432616234 A1 A1 (1) VSCF finished. @CHECKOUT-I, Total execution time : 0.0400 seconds. in runit xvscf 0 GETMEM: Allocated 24 MB of memory in. Full RHF integral transformation Transformation of IIII integrals : 1 pass through the AO integral file was required. 3047 AO integrals were read. 3548 MO integrals were written to HF2. Transformation of IIJJ integrals : 1 pass through the AO integral file was required. 3309 AO integrals were read. 3592 MO integrals were written to HF2. Transformation of IJIJ integrals : 1 pass through the AO integral file was required. 5200 AO integrals were read. 5593 MO integrals were written to HF2. Transformation of IJKL integrals : 1 pass through the AO integral file was required. 1891 AO integrals were read. 2016 MO integrals were written to HF2. Summary of active molecular orbitals: ------------------------------------------------------------------------ Index Eigenvalue Symmetry Index Eigenvalue Symmetry ------------------------------------------------------------------------ 1 -20.5532188 1 14 26.0897202 1 2 -1.3313591 1 15 1.2026793 2 3 -0.5684310 1 16 1.8000929 2 4 -0.4933712 2 17 3.3348249 2 5 -0.6927435 3 18 0.2559490 3 6 0.1909969 1 19 0.7859828 3 7 0.8748011 1 20 1.2714789 3 8 1.1733571 1 21 2.0657769 3 9 1.5536468 1 22 2.5469574 3 10 2.0339750 1 23 4.2392776 3 11 2.6063728 1 24 1.6035577 4 12 3.5722009 1 25 3.3765609 4 13 3.9396576 1 ------------------------------------------------------------------------ @CHECKOUT-I, Total execution time : 0.0200 seconds. in runit xvtran 0 GETMEM: Allocated 24 MB of memory in. Processing integrals for CCSD calculation. @GMOIAA-I, Processing MO integrals for spin case AA. @GMOIAA-I, Generation of integral list completed. TYPE NUMBER ---- -------- PPPP 6126 PPPH 5760 PPHH 1431 PHPH 933 PHHH 450 HHHH 49 TOTAL 14749 compressed abcd list will be used compressed abcd list will be used @FORMT2-I, Second-order MBPT correlation energies: ---------------------------------------------- E(SCF) = -76.013950497206 a.u. E2(AA) = -0.026027977232 a.u. E2(AB) = -0.165437533828 a.u. E2(TOT) = -0.217493488293 a.u. Total MBPT(2) energy = -76.231443985498 a.u. ---------------------------------------------- Largest T2 amplitudes for spin case AB: _ _ _ _ _ _ i j a b i j a b i j a b ----------------------------------------------------------------------------- [ 4 4 15 15]-0.04709 [ 3 3 8 8]-0.03229 [ 5 5 19 19]-0.03025 [ 4 3 15 8]-0.02928 [ 3 4 8 15]-0.02928 [ 5 5 18 18]-0.02721 [ 5 4 20 15]-0.02382 [ 4 5 15 20]-0.02382 [ 5 4 18 15]-0.02322 [ 4 5 15 18]-0.02322 [ 5 5 7 7]-0.02317 [ 5 5 20 20]-0.02212 [ 3 3 19 19]-0.02199 [ 5 3 18 8]-0.01880 [ 3 5 8 18]-0.01880 ----------------------------------------------------------------------------- Norm of T2AB vector ( 2762 symmetry allowed elements): 0.1943762036. ----------------------------------------------------------------------------- @CHECKOUT-I, Total execution time : 0.0100 seconds. in runit xintprc 0 GETMEM: Allocated 24 MB of memory in. CCSD energy will be calculated. Correlation energies computed from initial T amplitudes: Initial T amplitudes: Largest T2 amplitudes for spin case AB: _ _ _ _ _ _ i j a b i j a b i j a b ----------------------------------------------------------------------------- [ 4 4 15 15]-0.04709 [ 3 3 8 8]-0.03229 [ 5 5 19 19]-0.03025 [ 4 3 15 8]-0.02928 [ 3 4 8 15]-0.02928 [ 5 5 18 18]-0.02721 [ 5 4 20 15]-0.02382 [ 4 5 15 20]-0.02382 [ 5 4 18 15]-0.02322 [ 4 5 15 18]-0.02322 [ 5 5 7 7]-0.02317 [ 5 5 20 20]-0.02212 [ 3 3 19 19]-0.02199 [ 5 3 18 8]-0.01880 [ 3 5 8 18]-0.01880 ----------------------------------------------------------------------------- Norm of T2AB vector ( 2762 symmetry allowed elements): 0.1943762036. ----------------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0260280 a.u. The AB contribution to the correlation energy is: -0.1654375 a.u. The total correlation energy is -0.217493488293 a.u. W(mnij) AB contribution = 0.0285974651 a.u. W(abef) AB contribution = 0.0311958215 a.u. W(mbej) AB contribution = -0.0754339874 a.u. After 1 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0003472400 0.0058790355 5 22 T2 AA 0.0000208469 0.0034503639 5 4 18 15 T2 AB 0.0000084800-0.0036873207 5 5 19 19 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0239251 a.u. The AB contribution to the correlation energy is: -0.1749040 a.u. The total correlation energy is -0.222754236487 a.u. Convergence information after 1 iterations: Largest element of residual vector : 0.58790355E-02. Largest element of DIIS residual : 0.58790355E-02. W(mnij) AB contribution = 0.0326046206 a.u. W(abef) AB contribution = 0.0356185193 a.u. W(mbej) AB contribution = -0.0911225302 a.u. After 2 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000665247-0.0008750332 2 6 T2 AA 0.0000034553 0.0005363251 4 3 15 8 T2 AB 0.0000033321-0.0018517679 5 5 18 18 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0235384 a.u. The AB contribution to the correlation energy is: -0.1790284 a.u. The total correlation energy is -0.226105189301 a.u. Convergence information after 2 iterations: Largest element of residual vector : -0.18517679E-02. Largest element of DIIS residual : -0.21901288E-02. W(mnij) AB contribution = 0.0353307456 a.u. W(abef) AB contribution = 0.0384823600 a.u. W(mbej) AB contribution = -0.1002299859 a.u. After 3 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000331109 0.0008284923 3 6 T2 AA 0.0000015935 0.0002822256 5 4 18 15 T2 AB 0.0000007608-0.0003621395 5 5 19 18 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0232689 a.u. The AB contribution to the correlation energy is: -0.1804677 a.u. The total correlation energy is -0.227005480997 a.u. Convergence information after 3 iterations: Largest element of residual vector : 0.82849234E-03. Largest element of DIIS residual : 0.71175324E-03. W(mnij) AB contribution = 0.0359063593 a.u. W(abef) AB contribution = 0.0390799253 a.u. W(mbej) AB contribution = -0.1023651254 a.u. After 4 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000062561 0.0001642250 3 6 T2 AA 0.0000002385-0.0000362442 5 3 18 7 T2 AB 0.0000001809-0.0001329319 5 5 18 18 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0231903 a.u. The AB contribution to the correlation energy is: -0.1809042 a.u. The total correlation energy is -0.227284774669 a.u. Convergence information after 4 iterations: Largest element of residual vector : 0.16422500E-03. Largest element of DIIS residual : 0.94723013E-04. W(mnij) AB contribution = 0.0359764775 a.u. W(abef) AB contribution = 0.0391472965 a.u. W(mbej) AB contribution = -0.1026035321 a.u. After 5 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000034012 0.0001161796 3 6 T2 AA 0.0000000512-0.0000105415 5 3 18 7 T2 AB 0.0000000377 0.0000229754 5 5 6 6 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0231764 a.u. The AB contribution to the correlation energy is: -0.1809489 a.u. The total correlation energy is -0.227301778037 a.u. Convergence information after 5 iterations: Largest element of residual vector : 0.11617959E-03. Largest element of DIIS residual : 0.78034767E-04. Largest T1 amplitudes for spin case AA: i a i a i a ----------------------------------------------------------------------------- [ 5 22 ] 0.00713 [ 3 6 ] 0.00701 [ 5 18 ]-0.00582 [ 5 20 ] 0.00526 [ 3 11 ]-0.00479 [ 2 8 ]-0.00427 [ 2 6 ]-0.00372 [ 3 7 ] 0.00307 [ 4 16 ]-0.00298 [ 3 9 ] 0.00290 [ 2 11 ] 0.00283 [ 4 15 ]-0.00282 [ 2 10 ] 0.00237 [ 5 19 ]-0.00199 [ 2 13 ] 0.00086 ----------------------------------------------------------------------------- Norm of T1AA vector ( 36 symmetry allowed elements): 0.0164849113. ----------------------------------------------------------------------------- Largest T2 amplitudes for spin case AB: _ _ _ _ _ _ i j a b i j a b i j a b ----------------------------------------------------------------------------- [ 4 4 15 15]-0.05125 [ 5 5 19 19]-0.03627 [ 3 3 8 8]-0.03485 [ 5 5 18 18]-0.03053 [ 4 3 15 8]-0.02859 [ 3 4 8 15]-0.02859 [ 5 5 7 7]-0.02797 [ 3 3 19 19]-0.02597 [ 5 4 20 15]-0.02329 [ 4 5 15 20]-0.02329 [ 5 5 20 20]-0.02273 [ 5 4 18 15]-0.02183 [ 4 5 15 18]-0.02183 [ 5 3 7 19] 0.02163 [ 3 5 19 7] 0.02163 ----------------------------------------------------------------------------- Norm of T2AB vector ( 2762 symmetry allowed elements): 0.2166489309. ----------------------------------------------------------------------------- W(mnij) AB contribution = 0.0359864871 a.u. W(abef) AB contribution = 0.0391582868 a.u. W(mbej) AB contribution = -0.1026399720 a.u. After 6 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000012009 0.0000402097 3 6 T2 AA 0.0000000134-0.0000026726 5 3 18 7 T2 AB 0.0000000118 0.0000089125 5 5 6 6 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0231741 a.u. The AB contribution to the correlation energy is: -0.1809561 a.u. The total correlation energy is -0.227304216823 a.u. Convergence information after 6 iterations: Largest element of residual vector : 0.40209737E-04. Largest element of DIIS residual : 0.16993600E-04. W(mnij) AB contribution = 0.0359831405 a.u. W(abef) AB contribution = 0.0391550425 a.u. W(mbej) AB contribution = -0.1026286372 a.u. After 7 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000004400 0.0000151322 3 6 T2 AA 0.0000000050 0.0000010402 4 3 15 6 T2 AB 0.0000000027-0.0000017036 3 3 6 6 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0231745 a.u. The AB contribution to the correlation energy is: -0.1809545 a.u. The total correlation energy is -0.227303576370 a.u. Convergence information after 7 iterations: Largest element of residual vector : 0.15132249E-04. Largest element of DIIS residual : 0.39889619E-05. W(mnij) AB contribution = 0.0359839318 a.u. W(abef) AB contribution = 0.0391559637 a.u. W(mbej) AB contribution = -0.1026310208 a.u. After 8 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000637 0.0000021462 3 6 T2 AA 0.0000000020 0.0000004933 5 3 18 6 T2 AB 0.0000000011 0.0000010795 5 5 18 18 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0231745 a.u. The AB contribution to the correlation energy is: -0.1809547 a.u. The total correlation energy is -0.227303755575 a.u. Convergence information after 8 iterations: Largest element of residual vector : 0.21462103E-05. Largest element of DIIS residual : 0.73376867E-06. W(mnij) AB contribution = 0.0359836203 a.u. W(abef) AB contribution = 0.0391556369 a.u. W(mbej) AB contribution = -0.1026299485 a.u. After 9 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000116 0.0000003783 3 6 T2 AA 0.0000000005 0.0000001160 5 3 18 6 T2 AB 0.0000000003-0.0000002525 5 5 6 6 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0231746 a.u. The AB contribution to the correlation energy is: -0.1809545 a.u. The total correlation energy is -0.227303727268 a.u. Convergence information after 9 iterations: Largest element of residual vector : 0.37826778E-06. Largest element of DIIS residual : -0.15908435E-06. W(mnij) AB contribution = 0.0359836006 a.u. W(abef) AB contribution = 0.0391556151 a.u. W(mbej) AB contribution = -0.1026298444 a.u. After 10 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000024 0.0000000703 3 6 T2 AA 0.0000000001 0.0000000252 5 3 19 6 T2 AB 0.0000000001 0.0000000524 5 5 18 18 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0231746 a.u. The AB contribution to the correlation energy is: -0.1809545 a.u. The total correlation energy is -0.227303703518 a.u. Convergence information after 10 iterations: Largest element of residual vector : 0.70274830E-07. Largest element of DIIS residual : -0.50356853E-07. Largest T1 amplitudes for spin case AA: i a i a i a ----------------------------------------------------------------------------- [ 5 22 ] 0.00713 [ 3 6 ] 0.00711 [ 5 18 ]-0.00581 [ 5 20 ] 0.00526 [ 3 11 ]-0.00479 [ 2 8 ]-0.00426 [ 2 6 ]-0.00370 [ 3 7 ] 0.00309 [ 4 16 ]-0.00298 [ 3 9 ] 0.00291 [ 2 11 ] 0.00283 [ 4 15 ]-0.00282 [ 2 10 ] 0.00237 [ 5 19 ]-0.00198 [ 2 13 ] 0.00087 ----------------------------------------------------------------------------- Norm of T1AA vector ( 36 symmetry allowed elements): 0.0165197480. ----------------------------------------------------------------------------- Largest T2 amplitudes for spin case AB: _ _ _ _ _ _ i j a b i j a b i j a b ----------------------------------------------------------------------------- [ 4 4 15 15]-0.05125 [ 5 5 19 19]-0.03627 [ 3 3 8 8]-0.03485 [ 5 5 18 18]-0.03053 [ 4 3 15 8]-0.02858 [ 3 4 8 15]-0.02858 [ 5 5 7 7]-0.02796 [ 3 3 19 19]-0.02597 [ 5 4 20 15]-0.02328 [ 4 5 15 20]-0.02328 [ 5 5 20 20]-0.02273 [ 5 4 18 15]-0.02183 [ 4 5 15 18]-0.02183 [ 5 3 7 19] 0.02163 [ 3 5 19 7] 0.02163 ----------------------------------------------------------------------------- Norm of T2AB vector ( 2762 symmetry allowed elements): 0.2166415264. ----------------------------------------------------------------------------- W(mnij) AB contribution = 0.0359835765 a.u. W(abef) AB contribution = 0.0391555912 a.u. W(mbej) AB contribution = -0.1026297664 a.u. After 11 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000005-0.0000000116 3 6 T2 AA 0.0000000000 0.0000000033 5 3 18 6 T2 AB 0.0000000000-0.0000000105 3 3 18 18 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0231746 a.u. The AB contribution to the correlation energy is: -0.1809545 a.u. The total correlation energy is -0.227303698727 a.u. Convergence information after 11 iterations: Largest element of residual vector : -0.11566073E-07. Largest element of DIIS residual : -0.93813907E-08. W(mnij) AB contribution = 0.0359835770 a.u. W(abef) AB contribution = 0.0391555917 a.u. W(mbej) AB contribution = -0.1026297665 a.u. After 12 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000002 0.0000000037 3 6 T2 AA 0.0000000000 0.0000000007 5 3 18 6 T2 AB 0.0000000000 0.0000000030 3 3 6 6 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0231746 a.u. The AB contribution to the correlation energy is: -0.1809545 a.u. The total correlation energy is -0.227303697979 a.u. Convergence information after 12 iterations: Largest element of residual vector : 0.37273473E-08. Largest element of DIIS residual : 0.24434395E-08. W(mnij) AB contribution = 0.0359835765 a.u. W(abef) AB contribution = 0.0391555912 a.u. W(mbej) AB contribution = -0.1026297646 a.u. After 13 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000000 0.0000000007 3 6 T2 AA 0.0000000000 0.0000000001 3 2 8 6 T2 AB 0.0000000000-0.0000000006 3 3 18 18 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0231746 a.u. The AB contribution to the correlation energy is: -0.1809545 a.u. The total correlation energy is -0.227303697853 a.u. Convergence information after 13 iterations: Largest element of residual vector : 0.69079805E-09. Largest element of DIIS residual : -0.40629301E-09. W(mnij) AB contribution = 0.0359835765 a.u. W(abef) AB contribution = 0.0391555912 a.u. W(mbej) AB contribution = -0.1026297647 a.u. After 14 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000000 0.0000000006 3 6 T2 AA 0.0000000000 0.0000000000 5 2 19 6 T2 AB 0.0000000000 0.0000000001 5 5 6 6 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0231746 a.u. The AB contribution to the correlation energy is: -0.1809545 a.u. The total correlation energy is -0.227303697883 a.u. Convergence information after 14 iterations: Largest element of residual vector : 0.57004002E-09. Largest element of DIIS residual : 0.35511014E-09. W(mnij) AB contribution = 0.0359835765 a.u. W(abef) AB contribution = 0.0391555913 a.u. W(mbej) AB contribution = -0.1026297648 a.u. After 15 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000000 0.0000000002 3 6 T2 AA 0.0000000000 0.0000000000 5 3 18 7 T2 AB 0.0000000000 0.0000000000 5 3 6 18 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0231746 a.u. The AB contribution to the correlation energy is: -0.1809545 a.u. The total correlation energy is -0.227303697889 a.u. Convergence information after 15 iterations: Largest element of residual vector : 0.16150150E-09. Largest element of DIIS residual : 0.50378414E-10. Largest T1 amplitudes for spin case AA: i a i a i a ----------------------------------------------------------------------------- [ 5 22 ] 0.00713 [ 3 6 ] 0.00711 [ 5 18 ]-0.00581 [ 5 20 ] 0.00526 [ 3 11 ]-0.00479 [ 2 8 ]-0.00426 [ 2 6 ]-0.00370 [ 3 7 ] 0.00309 [ 4 16 ]-0.00298 [ 3 9 ] 0.00291 [ 2 11 ] 0.00283 [ 4 15 ]-0.00282 [ 2 10 ] 0.00237 [ 5 19 ]-0.00198 [ 2 13 ] 0.00087 ----------------------------------------------------------------------------- Norm of T1AA vector ( 36 symmetry allowed elements): 0.0165197374. ----------------------------------------------------------------------------- Largest T2 amplitudes for spin case AB: _ _ _ _ _ _ i j a b i j a b i j a b ----------------------------------------------------------------------------- [ 4 4 15 15]-0.05125 [ 5 5 19 19]-0.03627 [ 3 3 8 8]-0.03485 [ 5 5 18 18]-0.03053 [ 4 3 15 8]-0.02858 [ 3 4 8 15]-0.02858 [ 5 5 7 7]-0.02796 [ 3 3 19 19]-0.02597 [ 5 4 20 15]-0.02328 [ 4 5 15 20]-0.02328 [ 5 5 20 20]-0.02273 [ 5 4 18 15]-0.02183 [ 4 5 15 18]-0.02183 [ 5 3 7 19] 0.02163 [ 3 5 19 7] 0.02163 ----------------------------------------------------------------------------- Norm of T2AB vector ( 2762 symmetry allowed elements): 0.2166415262. ----------------------------------------------------------------------------- W(mnij) AB contribution = 0.0359835765 a.u. W(abef) AB contribution = 0.0391555913 a.u. W(mbej) AB contribution = -0.1026297648 a.u. After 16 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000000 0.0000000000 3 6 T2 AA 0.0000000000 0.0000000000 5 4 18 15 T2 AB 0.0000000000 0.0000000000 5 3 6 18 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0231746 a.u. The AB contribution to the correlation energy is: -0.1809545 a.u. The total correlation energy is -0.227303697898 a.u. Convergence information after 16 iterations: Largest element of residual vector : 0.43728311E-10. Largest element of DIIS residual : 0.15373847E-10. W(mnij) AB contribution = 0.0359835765 a.u. W(abef) AB contribution = 0.0391555913 a.u. W(mbej) AB contribution = -0.1026297649 a.u. After 17 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000000 0.0000000000 3 6 T2 AA 0.0000000000 0.0000000000 5 4 18 15 T2 AB 0.0000000000 0.0000000000 5 5 6 6 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0231746 a.u. The AB contribution to the correlation energy is: -0.1809545 a.u. The total correlation energy is -0.227303697900 a.u. Convergence information after 17 iterations: Largest element of residual vector : 0.63676070E-11. Largest element of DIIS residual : 0.27181809E-11. W(mnij) AB contribution = 0.0359835765 a.u. W(abef) AB contribution = 0.0391555913 a.u. W(mbej) AB contribution = -0.1026297649 a.u. After 18 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000000 0.0000000000 5 18 T2 AA 0.0000000000 0.0000000000 5 3 19 6 T2 AB 0.0000000000 0.0000000000 5 5 6 6 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0231746 a.u. The AB contribution to the correlation energy is: -0.1809545 a.u. The total correlation energy is -0.227303697901 a.u. Convergence information after 18 iterations: Largest element of residual vector : 0.13816327E-11. Largest element of DIIS residual : -0.84276424E-12. W(mnij) AB contribution = 0.0359835765 a.u. W(abef) AB contribution = 0.0391555913 a.u. W(mbej) AB contribution = -0.1026297649 a.u. After 19 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000000 0.0000000000 3 6 T2 AA 0.0000000000 0.0000000000 5 3 18 6 T2 AB 0.0000000000 0.0000000000 3 3 6 6 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0231746 a.u. The AB contribution to the correlation energy is: -0.1809545 a.u. The total correlation energy is -0.227303697901 a.u. Convergence information after 19 iterations: Largest element of residual vector : 0.58212116E-12. Largest element of DIIS residual : 0.37486047E-12. Amplitude equations converged in 19iterations. The AA contribution to the correlation energy is: -0.0231746 a.u. The AB contribution to the correlation energy is: -0.1809545 a.u. The total correlation energy is -0.227303697901 a.u. The CC iterations have converged. Summary of iterative solution of CC equations ----------------------------------------------------------- Correlation Total Iteration Energy Energy ----------------------------------------------------------- 0 -0.217493488293 -76.231443985498 DIIS 1 -0.222754236487 -76.236704733693 DIIS 2 -0.226105189301 -76.240055686506 DIIS 3 -0.227005480997 -76.240955978203 DIIS 4 -0.227284774669 -76.241235271875 DIIS 5 -0.227301778037 -76.241252275242 DIIS 6 -0.227304216823 -76.241254714028 DIIS 7 -0.227303576370 -76.241254073576 DIIS 8 -0.227303755575 -76.241254252781 DIIS 9 -0.227303727268 -76.241254224474 DIIS 10 -0.227303703518 -76.241254200724 DIIS 11 -0.227303698727 -76.241254195933 DIIS 12 -0.227303697979 -76.241254195185 DIIS 13 -0.227303697853 -76.241254195058 DIIS 14 -0.227303697883 -76.241254195089 DIIS 15 -0.227303697889 -76.241254195095 DIIS 16 -0.227303697898 -76.241254195104 DIIS 17 -0.227303697900 -76.241254195106 DIIS 18 -0.227303697901 -76.241254195106 DIIS 19 -0.227303697901 -76.241254195106 DIIS ----------------------------------------------------------- A miracle has come to pass. The CC iterations have converged. @CHECKOUT-I, Total execution time : 0.1300 seconds. in runit xvcc 0 GETMEM: Allocated 24 MB of memory in. there are 0 more gradients @CHECKOUT-I, Total execution time : 0.0000 seconds. in runit xsymcor 0 JODA beginning optimization cycle # 5. Retrieving information from last optimization cycle. OriVec is 0.00000000000000D+000 -1.00000000000000 7.80773600891140D-017 -2 Internal coordinate forces and energy gradients (atomic units): R dV/dR R dV/dR R dV/dR [R ] 1.81975 0.0000001 [R ] 1.81975 0.0000001 [A ] 1.79381 -0.0000004 Hessian from cycle 4 read. BFGS update using last two gradients and previous step. @EFOL-I, Current internal coordinate Hessian written to FCMINT. There are 2 independent internal coordinates which will be optimized. Hessian matrix in totally symmetric symmetry coordinates: R A R 0.546548 0.044275 A 0.044275 0.172626 The eigenvectors of the Hessian matrix: 1 2 R 0.116003 0.993249 A -0.993249 0.116003 The eigenvalues of the Hessian matrix: 0.16745 0.55172 Gradients along Hessian eigenvectors: 0.00000 0.00000 There are 0 negative eigenvalues. Shift Parameter Lambda(n)= 0.0000000. MANR scale factor for NR step is 1.000 for R . Summary of Optimization Cycle: The maximum unscaled step is: 0.00000. Scale factor set to: 1.00000. Forces are in hartree/bohr and hartree/radian. Parameter values are in Angstroms and degrees. -------------------------------------------------------------------------- Parameter dV/dR Step Rold Rnew -------------------------------------------------------------------------- R 0.0000001120 -0.0000001844 0.9629721462 0.9629719618 A -0.0000004108 0.0001436006 102.7775505817 102.7776941823 -------------------------------------------------------------------------- Minimum force: 0.000000112 / RMS force: 0.000000301 9 150 1 Updating structure... Rotational constants (in cm-1): 9.4298789321 14.7709494658 26.0787166721 Rotational constants (in MHz): 282700.6979746760 442821.9867724449 781820.3667921462 ---------------------------------------------------------------- Z-matrix Atomic Coordinates (in bohr) Symbol Number X Y Z ---------------------------------------------------------------- O 8 0.00000000 0.00000000 0.12708874 H 1 0.00000000 -1.42195372 -1.00849525 H 1 0.00000000 1.42195372 -1.00849525 ---------------------------------------------------------------- Interatomic distance matrix (Angstroms) O H H [ 1] [ 2] [ 3] O [ 1] 0.00000 H [ 2] 0.96297 0.00000 H [ 3] 0.96297 1.50493 0.00000 Rotational constants (in cm-1): 9.4298789321 26.0787166721 14.7709494658 Rotational constants (in MHz): 282700.6979746760 781820.3667921463 442821.9867724449 There are 25 basis functions. GETMEM: Allocated 24 MB of memory in. @CHRTABLE-I, There are 4 unique irreducible representations. @CHRTABLE-I, There are 4 unique irreducible representations. @VIBINF-I, Symmetries species for nuclear motions: Irrep Label Total Vibrations Translations Rotations 1 A1 3.00 2.00 1.00 0.00 2 A2 1.00 0.00 0.00 1.00 3 B1 2.00 0.00 1.00 1.00 4 B2 3.00 1.00 1.00 1.00 @SETPTS-I, FCM evaluation limited to the following symmetries : 1 Total number of calculations required : 4 Number of single-point energy calculations : 4 Number of energy gradient calculations : 0 there are 1 more gradients @CHECKOUT-I, Total execution time : 0.0000 seconds. in runit xsymcor 0 JODA beginning optimization cycle # 6. 1 O 8 15.99491 2 H 1 1.00783 3 H 1 1.00783 Rotational constants (in cm-1): 9.4186617921 14.7709494658 25.9931053502 Rotational constants (in MHz): 282364.4165312850 442821.9867724449 779253.8035712554 @SYMMETRY-I, Point group has changed to C2v . There are 25 basis functions. in runit xjoda 0 One- and two-electron integrals over symmetry-adapted AOs are calculated. Spherical harmonics are used. Integrals less than 0.10E-13 are neglected. Basis function not normalized: Center (as ordered in MOL file): 1 Angular Momentum type : s Offset within angular momentum : 1 : 1.2653122098 Basis function not normalized: Center (as ordered in MOL file): 1 Angular Momentum type : p Offset within angular momentum : 1 : 1.4399227038 Basis function not normalized: Center (as ordered in MOL file): 2 Angular Momentum type : s Offset within angular momentum : 1 : 1.7013118403 Nuclear repulsion energy : 9.1383946830 a.u. required memory for a1 array 4002504 words required memory for a2 array 2008856 words GETMEM: Allocated 30 MB of memory in. @MOLECU-I, One electron integrals required 0.00000 seconds. @TWOEL-I, 3047 integrals of symmetry type I I I I @TWOEL-I, 5200 integrals of symmetry type I J I J @TWOEL-I, 3309 integrals of symmetry type I I J J @TWOEL-I, 1891 integrals of symmetry type I J K L @TWOEL-I, Total number of 2-e integrals 13447. @MOLECU-I, Two electron integrals required 0.07000 seconds. @CHECKOUT-I, Total execution time : 0.0800 seconds. in runit xvmol 0 GETMEM: Allocated 24 MB of memory in. @CHECKOUT-I, Total execution time : 0.0100 seconds. in runit xvmol2ja 0 There are 25 functions in the AO basis. There are 4 irreducible representations. Irrep # of functions 1 12 2 4 3 7 4 2 Parameters for SCF calculation: SCF reference function: RHF Maximum number of iterations: 150 Full symmetry point group: C2v Computational point group: C2v Initial density matrix: MOREAD SCF convergence tolerance: 10**(-12) DIIS convergence acceleration: ON Latest start for DIIS: 8 DIIS order: 6 Memory information: 73338 words required. Fock matrices are constructed from AO integral file. GETMEM: Allocated 0 MB of memory in. Initialization and symmetry analysis required 0.000 seconds. @INITGES-I, Occupancies from core Hamiltonian: Alpha population by irrep: 3 1 1 0 Beta population by irrep: 3 1 1 0 -------------------------------------------------------------------- Iteration Total Energy Largest Density Difference -------------------------------------------------------------------- processed 3047 ao basis integrals from 6 buffers. processed 3309 ao basis integrals from 6 buffers. processed 5200 ao basis integrals from 9 buffers. 0 9.1383946830 0.0000000000D+00 current occupation vector 3 1 1 0 3 1 1 0 processed 3047 ao basis integrals from 6 buffers. processed 3309 ao basis integrals from 6 buffers. processed 5200 ao basis integrals from 9 buffers. 1 -67.9444708254 0.2682609897D+01 largest error matrix element: -0.3960345022D+01 norm of error vector: 0.1041098699D+02 current occupation vector 3 1 1 0 3 1 1 0 processed 3047 ao basis integrals from 6 buffers. processed 3309 ao basis integrals from 6 buffers. processed 5200 ao basis integrals from 9 buffers. 2 -69.7181857541 0.5505079636D+01 largest error matrix element: -0.1523334439D+01 norm of error vector: 0.5263458204D+01 current occupation vector 3 0 2 0 3 0 2 0 processed 3047 ao basis integrals from 6 buffers. processed 3309 ao basis integrals from 6 buffers. processed 5200 ao basis integrals from 9 buffers. 3 -73.1522046725 0.5500356451D+01 largest error matrix element: -0.1421905499D+01 norm of error vector: 0.5242799146D+01 current occupation vector 3 1 1 0 3 1 1 0 processed 3047 ao basis integrals from 6 buffers. processed 3309 ao basis integrals from 6 buffers. processed 5200 ao basis integrals from 9 buffers. 4 -73.3595806005 0.3011063934D+01 largest error matrix element: 0.1134630243D+01 norm of error vector: 0.3966437732D+01 current occupation vector 4 0 1 0 4 0 1 0 processed 3047 ao basis integrals from 6 buffers. processed 3309 ao basis integrals from 6 buffers. processed 5200 ao basis integrals from 9 buffers. 5 -74.6219155433 0.2898261676D+01 largest error matrix element: -0.1150600154D+01 norm of error vector: 0.3910851589D+01 current occupation vector 3 1 1 0 3 1 1 0 processed 3047 ao basis integrals from 6 buffers. processed 3309 ao basis integrals from 6 buffers. processed 5200 ao basis integrals from 9 buffers. 6 -75.4804948772 0.1095036801D+01 largest error matrix element: 0.7926726031D+00 norm of error vector: 0.2420417546D+01 current occupation vector 3 1 1 0 3 1 1 0 processed 3047 ao basis integrals from 6 buffers. processed 3309 ao basis integrals from 6 buffers. processed 5200 ao basis integrals from 9 buffers. 7 -75.8227938542 0.5995518625D+00 largest error matrix element: -0.4652562215D+00 norm of error vector: 0.1556759379D+01 current occupation vector 3 1 1 0 3 1 1 0 processed 3047 ao basis integrals from 6 buffers. processed 3309 ao basis integrals from 6 buffers. processed 5200 ao basis integrals from 9 buffers. 8 -75.9470085710 0.3809527103D+00 largest error matrix element: 0.2922542049D+00 norm of error vector: 0.8945485100D+00 current occupation vector 3 1 1 0 3 1 1 0 processed 3047 ao basis integrals from 6 buffers. processed 3309 ao basis integrals from 6 buffers. processed 5200 ao basis integrals from 9 buffers. 9 -76.0139308992 0.1400674256D+00 largest error matrix element: -0.2271210475D-02 norm of error vector: 0.6886603045D-02 current occupation vector 3 1 1 0 3 1 1 0 processed 3047 ao basis integrals from 6 buffers. processed 3309 ao basis integrals from 6 buffers. processed 5200 ao basis integrals from 9 buffers. 10 -76.0139419168 0.2245204934D-02 largest error matrix element: 0.1188821118D-02 norm of error vector: 0.2865918271D-02 current occupation vector 3 1 1 0 3 1 1 0 processed 3047 ao basis integrals from 6 buffers. processed 3309 ao basis integrals from 6 buffers. processed 5200 ao basis integrals from 9 buffers. 11 -76.0139433677 0.9350540110D-03 largest error matrix element: 0.1258947010D-03 norm of error vector: 0.3419839053D-03 current occupation vector 3 1 1 0 3 1 1 0 processed 3047 ao basis integrals from 6 buffers. processed 3309 ao basis integrals from 6 buffers. processed 5200 ao basis integrals from 9 buffers. 12 -76.0139434039 0.1520916262D-03 largest error matrix element: 0.1842086269D-04 norm of error vector: 0.4570455035D-04 current occupation vector 3 1 1 0 3 1 1 0 processed 3047 ao basis integrals from 6 buffers. processed 3309 ao basis integrals from 6 buffers. processed 5200 ao basis integrals from 9 buffers. 13 -76.0139434043 0.1818876618D-04 largest error matrix element: -0.2640801434D-05 norm of error vector: 0.6954806167D-05 current occupation vector 3 1 1 0 3 1 1 0 processed 3047 ao basis integrals from 6 buffers. processed 3309 ao basis integrals from 6 buffers. processed 5200 ao basis integrals from 9 buffers. 14 -76.0139434043 0.2898912630D-05 largest error matrix element: 0.5148610131D-06 norm of error vector: 0.1254723265D-05 current occupation vector 3 1 1 0 3 1 1 0 processed 3047 ao basis integrals from 6 buffers. processed 3309 ao basis integrals from 6 buffers. processed 5200 ao basis integrals from 9 buffers. 15 -76.0139434043 0.5346590634D-06 largest error matrix element: 0.1087440539D-06 norm of error vector: 0.3367189313D-06 current occupation vector 3 1 1 0 3 1 1 0 processed 3047 ao basis integrals from 6 buffers. processed 3309 ao basis integrals from 6 buffers. processed 5200 ao basis integrals from 9 buffers. 16 -76.0139434043 0.1106826786D-06 largest error matrix element: -0.1910953003D-07 norm of error vector: 0.6592358475D-07 current occupation vector 3 1 1 0 3 1 1 0 processed 3047 ao basis integrals from 6 buffers. processed 3309 ao basis integrals from 6 buffers. processed 5200 ao basis integrals from 9 buffers. 17 -76.0139434043 0.3136705762D-07 largest error matrix element: 0.3418834053D-08 norm of error vector: 0.1156811587D-07 current occupation vector 3 1 1 0 3 1 1 0 processed 3047 ao basis integrals from 6 buffers. processed 3309 ao basis integrals from 6 buffers. processed 5200 ao basis integrals from 9 buffers. 18 -76.0139434043 0.4342708637D-08 largest error matrix element: 0.1768753883D-08 norm of error vector: 0.5042091690D-08 current occupation vector 3 1 1 0 3 1 1 0 processed 3047 ao basis integrals from 6 buffers. processed 3309 ao basis integrals from 6 buffers. processed 5200 ao basis integrals from 9 buffers. 19 -76.0139434043 0.1308517295D-08 largest error matrix element: 0.1799527359D-09 norm of error vector: 0.4793259595D-09 current occupation vector 3 1 1 0 3 1 1 0 processed 3047 ao basis integrals from 6 buffers. processed 3309 ao basis integrals from 6 buffers. processed 5200 ao basis integrals from 9 buffers. 20 -76.0139434043 0.1511281100D-09 largest error matrix element: -0.3435817153D-10 norm of error vector: 0.1156587391D-09 current occupation vector 3 1 1 0 3 1 1 0 processed 3047 ao basis integrals from 6 buffers. processed 3309 ao basis integrals from 6 buffers. processed 5200 ao basis integrals from 9 buffers. 21 -76.0139434043 0.4145822574D-10 largest error matrix element: 0.8975911143D-11 norm of error vector: 0.2214093929D-10 current occupation vector 3 1 1 0 3 1 1 0 processed 3047 ao basis integrals from 6 buffers. processed 3309 ao basis integrals from 6 buffers. processed 5200 ao basis integrals from 9 buffers. 22 -76.0139434043 0.9474976359D-11 largest error matrix element: -0.1802054768D-11 norm of error vector: 0.3583528776D-11 current occupation vector 3 1 1 0 3 1 1 0 processed 3047 ao basis integrals from 6 buffers. processed 3309 ao basis integrals from 6 buffers. processed 5200 ao basis integrals from 9 buffers. 23 -76.0139434043 0.1801225835D-11 largest error matrix element: -0.2615551211D-12 norm of error vector: 0.6199836373D-12 current occupation vector 3 1 1 0 3 1 1 0 SCF has converged. processed 3047 ao basis integrals from 6 buffers. processed 3309 ao basis integrals from 6 buffers. processed 5200 ao basis integrals from 9 buffers. E(SCF)= -76.0139434043 0.2592370762D-12 Eigenvector printing suppressed. @PUTMOS-I, Writing converged MOs to NEWMOS. @PUTMOS-I, Symmetry 1 Full 3 Partial 0 @PUTMOS-I, Symmetry 2 Full 1 Partial 0 @PUTMOS-I, Symmetry 3 Full 1 Partial 3 @PUTMOS-I, Symmetry 4 Full 0 Partial 2 @PUTMOS-I, NEWMOS already exists and will be deleted. @PRJDEN-I, Analyzing reference function density. Trace of projected alpha density matrix = 1.000000000 Alpha part of wavefunction is symmetric. ORBITAL EIGENVALUES (ALPHA) (1H = 27.2116089 eV) MO # E(hartree) E(eV) FULLSYM COMPSYM ---- -------------------- -------------------- ------- --------- 1 1 -20.5532851135 -559.2879558445 A1 A1 (1) 2 2 -1.3315443108 -36.2334630004 A1 A1 (1) 3 17 -0.6924917761 -18.8438153688 B2 B2 (3) 4 3 -0.5687797552 -15.4774122425 A1 A1 (1) 5 13 -0.4934362438 -13.4271940760 B1 B1 (2) +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ 6 4 0.1909774497 5.1968036682 A1 A1 (1) 7 18 0.2559831746 6.9657140294 B2 B2 (3) 8 19 0.7855107083 21.3750101707 B2 B2 (3) 9 5 0.8756429382 23.8276531597 A1 A1 (1) 10 6 1.1734925415 31.9326200709 A1 A1 (1) 11 14 1.2026386789 32.7257333630 B1 B1 (2) 12 20 1.2716193096 34.6028073056 B2 B2 (3) 13 7 1.5519218131 42.2302894012 A1 A1 (1) 14 24 1.6041357223 43.6511138754 A2 A2 (4) 15 15 1.7991996940 48.9591183827 B1 B1 (2) 16 8 2.0336505318 55.3389028832 A1 A1 (1) 17 21 2.0670036816 56.2464957500 B2 B2 (3) 18 22 2.5468765987 69.3046098877 B2 B2 (3) 19 9 2.6068904667 70.9376837910 A1 A1 (1) 20 16 3.3357940810 90.7723238582 B1 B1 (2) 21 25 3.3760300009 91.8672079746 A2 A2 (4) 22 10 3.5728520411 97.2230523522 A1 A1 (1) 23 11 3.9386039698 107.1757507856 A1 A1 (1) 24 23 4.2403312478 115.3862354656 B2 B2 (3) 25 12 26.0897477512 709.9440117592 A1 A1 (1) VSCF finished. @CHECKOUT-I, Total execution time : 0.0300 seconds. in runit xvscf 0 GETMEM: Allocated 24 MB of memory in. Full RHF integral transformation Transformation of IIII integrals : 1 pass through the AO integral file was required. 3047 AO integrals were read. 3548 MO integrals were written to HF2. Transformation of IIJJ integrals : 1 pass through the AO integral file was required. 3309 AO integrals were read. 3592 MO integrals were written to HF2. Transformation of IJIJ integrals : 1 pass through the AO integral file was required. 5200 AO integrals were read. 5593 MO integrals were written to HF2. Transformation of IJKL integrals : 1 pass through the AO integral file was required. 1891 AO integrals were read. 2016 MO integrals were written to HF2. Summary of active molecular orbitals: ------------------------------------------------------------------------ Index Eigenvalue Symmetry Index Eigenvalue Symmetry ------------------------------------------------------------------------ 1 -20.5532851 1 14 26.0897478 1 2 -1.3315443 1 15 1.2026387 2 3 -0.5687798 1 16 1.7991997 2 4 -0.4934362 2 17 3.3357941 2 5 -0.6924918 3 18 0.2559832 3 6 0.1909774 1 19 0.7855107 3 7 0.8756429 1 20 1.2716193 3 8 1.1734925 1 21 2.0670037 3 9 1.5519218 1 22 2.5468766 3 10 2.0336505 1 23 4.2403312 3 11 2.6068905 1 24 1.6041357 4 12 3.5728520 1 25 3.3760300 4 13 3.9386040 1 ------------------------------------------------------------------------ @CHECKOUT-I, Total execution time : 0.0200 seconds. in runit xvtran 0 GETMEM: Allocated 24 MB of memory in. Processing integrals for CCSD calculation. @GMOIAA-I, Processing MO integrals for spin case AA. @GMOIAA-I, Generation of integral list completed. TYPE NUMBER ---- -------- PPPP 6126 PPPH 5760 PPHH 1431 PHPH 933 PHHH 450 HHHH 49 TOTAL 14749 compressed abcd list will be used compressed abcd list will be used @FORMT2-I, Second-order MBPT correlation energies: ---------------------------------------------- E(SCF) = -76.013943404298 a.u. E2(AA) = -0.026029818600 a.u. E2(AB) = -0.165443343270 a.u. E2(TOT) = -0.217502980470 a.u. Total MBPT(2) energy = -76.231446384768 a.u. ---------------------------------------------- Largest T2 amplitudes for spin case AB: _ _ _ _ _ _ i j a b i j a b i j a b ----------------------------------------------------------------------------- [ 4 4 15 15]-0.04708 [ 3 3 8 8]-0.03221 [ 5 5 19 19]-0.03026 [ 4 3 15 8]-0.02924 [ 3 4 8 15]-0.02924 [ 5 5 18 18]-0.02723 [ 5 4 20 15]-0.02383 [ 4 5 15 20]-0.02383 [ 5 4 18 15]-0.02322 [ 4 5 15 18]-0.02322 [ 5 5 7 7]-0.02311 [ 5 5 20 20]-0.02213 [ 3 3 19 19]-0.02200 [ 5 3 18 8]-0.01877 [ 3 5 8 18]-0.01877 ----------------------------------------------------------------------------- Norm of T2AB vector ( 2762 symmetry allowed elements): 0.1943793688. ----------------------------------------------------------------------------- @CHECKOUT-I, Total execution time : 0.0100 seconds. in runit xintprc 0 GETMEM: Allocated 24 MB of memory in. CCSD energy will be calculated. Correlation energies computed from initial T amplitudes: Initial T amplitudes: Largest T2 amplitudes for spin case AB: _ _ _ _ _ _ i j a b i j a b i j a b ----------------------------------------------------------------------------- [ 4 4 15 15]-0.04708 [ 3 3 8 8]-0.03221 [ 5 5 19 19]-0.03026 [ 4 3 15 8]-0.02924 [ 3 4 8 15]-0.02924 [ 5 5 18 18]-0.02723 [ 5 4 20 15]-0.02383 [ 4 5 15 20]-0.02383 [ 5 4 18 15]-0.02322 [ 4 5 15 18]-0.02322 [ 5 5 7 7]-0.02311 [ 5 5 20 20]-0.02213 [ 3 3 19 19]-0.02200 [ 5 3 18 8]-0.01877 [ 3 5 8 18]-0.01877 ----------------------------------------------------------------------------- Norm of T2AB vector ( 2762 symmetry allowed elements): 0.1943793688. ----------------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0260298 a.u. The AB contribution to the correlation energy is: -0.1654433 a.u. The total correlation energy is -0.217502980470 a.u. W(mnij) AB contribution = 0.0285983924 a.u. W(abef) AB contribution = 0.0311972498 a.u. W(mbej) AB contribution = -0.0754357055 a.u. After 1 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0003473544 0.0058790392 5 22 T2 AA 0.0000208478 0.0034518432 5 4 18 15 T2 AB 0.0000084791-0.0036883859 5 5 19 19 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0239268 a.u. The AB contribution to the correlation energy is: -0.1749084 a.u. The total correlation energy is -0.222761939933 a.u. Convergence information after 1 iterations: Largest element of residual vector : 0.58790392E-02. Largest element of DIIS residual : 0.58790392E-02. W(mnij) AB contribution = 0.0326045202 a.u. W(abef) AB contribution = 0.0356188050 a.u. W(mbej) AB contribution = -0.0911212385 a.u. After 2 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000664839-0.0008733180 2 6 T2 AA 0.0000034547 0.0005351120 4 3 15 8 T2 AB 0.0000033319-0.0018541867 5 5 18 18 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0235401 a.u. The AB contribution to the correlation energy is: -0.1790328 a.u. The total correlation energy is -0.226113068434 a.u. Convergence information after 2 iterations: Largest element of residual vector : -0.18541867E-02. Largest element of DIIS residual : -0.21924832E-02. W(mnij) AB contribution = 0.0353299345 a.u. W(abef) AB contribution = 0.0384820459 a.u. W(mbej) AB contribution = -0.1002261758 a.u. After 3 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000331017 0.0008274868 3 6 T2 AA 0.0000015940 0.0002824127 5 4 18 15 T2 AB 0.0000007610-0.0003626531 5 5 19 18 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0232707 a.u. The AB contribution to the correlation energy is: -0.1804716 a.u. The total correlation energy is -0.227012922299 a.u. Convergence information after 3 iterations: Largest element of residual vector : 0.82748677E-03. Largest element of DIIS residual : 0.71069007E-03. W(mnij) AB contribution = 0.0359056958 a.u. W(abef) AB contribution = 0.0390798267 a.u. W(mbej) AB contribution = -0.1023619227 a.u. After 4 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000062329 0.0001633733 3 6 T2 AA 0.0000002387-0.0000363295 5 3 18 7 T2 AB 0.0000001809-0.0001331495 5 5 18 18 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0231920 a.u. The AB contribution to the correlation energy is: -0.1809083 a.u. The total correlation energy is -0.227292302102 a.u. Convergence information after 4 iterations: Largest element of residual vector : 0.16337331E-03. Largest element of DIIS residual : 0.94176387E-04. W(mnij) AB contribution = 0.0359757848 a.u. W(abef) AB contribution = 0.0391471784 a.u. W(mbej) AB contribution = -0.1026002520 a.u. After 5 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000033896 0.0001157721 3 6 T2 AA 0.0000000513-0.0000105566 5 3 18 7 T2 AB 0.0000000376 0.0000229145 5 5 6 6 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0231782 a.u. The AB contribution to the correlation energy is: -0.1809529 a.u. The total correlation energy is -0.227309294616 a.u. Convergence information after 5 iterations: Largest element of residual vector : 0.11577207E-03. Largest element of DIIS residual : 0.77786211E-04. Largest T1 amplitudes for spin case AA: i a i a i a ----------------------------------------------------------------------------- [ 5 22 ] 0.00713 [ 3 6 ] 0.00700 [ 5 18 ]-0.00583 [ 5 20 ] 0.00527 [ 3 11 ]-0.00480 [ 2 8 ]-0.00426 [ 2 6 ]-0.00371 [ 3 7 ] 0.00307 [ 4 16 ]-0.00298 [ 3 9 ] 0.00290 [ 2 11 ] 0.00284 [ 4 15 ]-0.00282 [ 2 10 ] 0.00237 [ 5 19 ]-0.00200 [ 2 13 ] 0.00086 ----------------------------------------------------------------------------- Norm of T1AA vector ( 36 symmetry allowed elements): 0.0164860936. ----------------------------------------------------------------------------- Largest T2 amplitudes for spin case AB: _ _ _ _ _ _ i j a b i j a b i j a b ----------------------------------------------------------------------------- [ 4 4 15 15]-0.05125 [ 5 5 19 19]-0.03627 [ 3 3 8 8]-0.03477 [ 5 5 18 18]-0.03056 [ 4 3 15 8]-0.02855 [ 3 4 8 15]-0.02855 [ 5 5 7 7]-0.02790 [ 3 3 19 19]-0.02598 [ 5 4 20 15]-0.02330 [ 4 5 15 20]-0.02330 [ 5 5 20 20]-0.02274 [ 5 4 18 15]-0.02183 [ 4 5 15 18]-0.02183 [ 5 3 7 19] 0.02161 [ 3 5 19 7] 0.02161 ----------------------------------------------------------------------------- Norm of T2AB vector ( 2762 symmetry allowed elements): 0.2166475257. ----------------------------------------------------------------------------- W(mnij) AB contribution = 0.0359858055 a.u. W(abef) AB contribution = 0.0391581797 a.u. W(mbej) AB contribution = -0.1026367314 a.u. After 6 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000011965 0.0000400635 3 6 T2 AA 0.0000000134-0.0000026729 5 3 18 7 T2 AB 0.0000000118 0.0000089060 5 5 6 6 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0231758 a.u. The AB contribution to the correlation energy is: -0.1809601 a.u. The total correlation energy is -0.227311734141 a.u. Convergence information after 6 iterations: Largest element of residual vector : 0.40063493E-04. Largest element of DIIS residual : 0.16969659E-04. W(mnij) AB contribution = 0.0359824733 a.u. W(abef) AB contribution = 0.0391549485 a.u. W(mbej) AB contribution = -0.1026254464 a.u. After 7 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000004393 0.0000151066 3 6 T2 AA 0.0000000049 0.0000010352 4 3 15 6 T2 AB 0.0000000027-0.0000017078 3 3 6 6 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0231763 a.u. The AB contribution to the correlation energy is: -0.1809586 a.u. The total correlation energy is -0.227311096390 a.u. Convergence information after 7 iterations: Largest element of residual vector : 0.15106589E-04. Largest element of DIIS residual : 0.39902051E-05. W(mnij) AB contribution = 0.0359832637 a.u. W(abef) AB contribution = 0.0391558687 a.u. W(mbej) AB contribution = -0.1026278284 a.u. After 8 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000637 0.0000021463 3 6 T2 AA 0.0000000019 0.0000004921 5 3 18 6 T2 AB 0.0000000011 0.0000010791 5 5 18 18 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0231763 a.u. The AB contribution to the correlation energy is: -0.1809587 a.u. The total correlation energy is -0.227311275357 a.u. Convergence information after 8 iterations: Largest element of residual vector : 0.21462894E-05. Largest element of DIIS residual : 0.73429973E-06. W(mnij) AB contribution = 0.0359829529 a.u. W(abef) AB contribution = 0.0391555426 a.u. W(mbej) AB contribution = -0.1026267584 a.u. After 9 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000116 0.0000003788 3 6 T2 AA 0.0000000005 0.0000001158 5 3 18 6 T2 AB 0.0000000003-0.0000002518 5 5 6 6 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0231763 a.u. The AB contribution to the correlation energy is: -0.1809585 a.u. The total correlation energy is -0.227311247261 a.u. Convergence information after 9 iterations: Largest element of residual vector : 0.37880731E-06. Largest element of DIIS residual : -0.15903032E-06. W(mnij) AB contribution = 0.0359829334 a.u. W(abef) AB contribution = 0.0391555209 a.u. W(mbej) AB contribution = -0.1026266548 a.u. After 10 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000024 0.0000000703 3 6 T2 AA 0.0000000001 0.0000000252 5 3 19 6 T2 AB 0.0000000001 0.0000000525 5 5 18 18 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0231764 a.u. The AB contribution to the correlation energy is: -0.1809585 a.u. The total correlation energy is -0.227311223591 a.u. Convergence information after 10 iterations: Largest element of residual vector : 0.70326809E-07. Largest element of DIIS residual : -0.50122941E-07. Largest T1 amplitudes for spin case AA: i a i a i a ----------------------------------------------------------------------------- [ 5 22 ] 0.00713 [ 3 6 ] 0.00710 [ 5 18 ]-0.00582 [ 5 20 ] 0.00527 [ 3 11 ]-0.00480 [ 2 8 ]-0.00426 [ 2 6 ]-0.00369 [ 3 7 ] 0.00309 [ 4 16 ]-0.00298 [ 3 9 ] 0.00290 [ 2 11 ] 0.00284 [ 4 15 ]-0.00282 [ 2 10 ] 0.00237 [ 5 19 ]-0.00199 [ 2 13 ] 0.00087 ----------------------------------------------------------------------------- Norm of T1AA vector ( 36 symmetry allowed elements): 0.0165207404. ----------------------------------------------------------------------------- Largest T2 amplitudes for spin case AB: _ _ _ _ _ _ i j a b i j a b i j a b ----------------------------------------------------------------------------- [ 4 4 15 15]-0.05125 [ 5 5 19 19]-0.03627 [ 3 3 8 8]-0.03477 [ 5 5 18 18]-0.03055 [ 4 3 15 8]-0.02855 [ 3 4 8 15]-0.02855 [ 5 5 7 7]-0.02789 [ 3 3 19 19]-0.02598 [ 5 4 20 15]-0.02330 [ 4 5 15 20]-0.02330 [ 5 5 20 20]-0.02274 [ 5 4 18 15]-0.02183 [ 4 5 15 18]-0.02183 [ 5 3 7 19] 0.02161 [ 3 5 19 7] 0.02161 ----------------------------------------------------------------------------- Norm of T2AB vector ( 2762 symmetry allowed elements): 0.2166401657. ----------------------------------------------------------------------------- W(mnij) AB contribution = 0.0359829093 a.u. W(abef) AB contribution = 0.0391554971 a.u. W(mbej) AB contribution = -0.1026265770 a.u. After 11 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000005-0.0000000115 3 6 T2 AA 0.0000000000 0.0000000033 5 3 18 6 T2 AB 0.0000000000-0.0000000105 3 3 18 18 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0231764 a.u. The AB contribution to the correlation energy is: -0.1809585 a.u. The total correlation energy is -0.227311218814 a.u. Convergence information after 11 iterations: Largest element of residual vector : -0.11531749E-07. Largest element of DIIS residual : -0.93637998E-08. W(mnij) AB contribution = 0.0359829098 a.u. W(abef) AB contribution = 0.0391554976 a.u. W(mbej) AB contribution = -0.1026265771 a.u. After 12 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000002 0.0000000037 3 6 T2 AA 0.0000000000 0.0000000007 5 3 18 6 T2 AB 0.0000000000 0.0000000030 3 3 6 6 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0231764 a.u. The AB contribution to the correlation energy is: -0.1809585 a.u. The total correlation energy is -0.227311218068 a.u. Convergence information after 12 iterations: Largest element of residual vector : 0.37290376E-08. Largest element of DIIS residual : 0.24473088E-08. W(mnij) AB contribution = 0.0359829093 a.u. W(abef) AB contribution = 0.0391554971 a.u. W(mbej) AB contribution = -0.1026265752 a.u. After 13 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000000 0.0000000007 3 6 T2 AA 0.0000000000 0.0000000001 3 2 8 6 T2 AB 0.0000000000-0.0000000006 3 3 18 18 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0231764 a.u. The AB contribution to the correlation energy is: -0.1809585 a.u. The total correlation energy is -0.227311217941 a.u. Convergence information after 13 iterations: Largest element of residual vector : 0.69086909E-09. Largest element of DIIS residual : -0.40560534E-09. W(mnij) AB contribution = 0.0359829093 a.u. W(abef) AB contribution = 0.0391554971 a.u. W(mbej) AB contribution = -0.1026265753 a.u. After 14 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000000 0.0000000006 3 6 T2 AA 0.0000000000 0.0000000000 5 2 19 6 T2 AB 0.0000000000 0.0000000001 5 5 6 6 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0231764 a.u. The AB contribution to the correlation energy is: -0.1809585 a.u. The total correlation energy is -0.227311217972 a.u. Convergence information after 14 iterations: Largest element of residual vector : 0.57045606E-09. Largest element of DIIS residual : 0.35563333E-09. W(mnij) AB contribution = 0.0359829093 a.u. W(abef) AB contribution = 0.0391554971 a.u. W(mbej) AB contribution = -0.1026265754 a.u. After 15 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000000 0.0000000002 3 6 T2 AA 0.0000000000 0.0000000000 5 3 18 7 T2 AB 0.0000000000 0.0000000000 5 3 6 18 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0231764 a.u. The AB contribution to the correlation energy is: -0.1809585 a.u. The total correlation energy is -0.227311217978 a.u. Convergence information after 15 iterations: Largest element of residual vector : 0.16184756E-09. Largest element of DIIS residual : 0.50417285E-10. Largest T1 amplitudes for spin case AA: i a i a i a ----------------------------------------------------------------------------- [ 5 22 ] 0.00713 [ 3 6 ] 0.00710 [ 5 18 ]-0.00582 [ 5 20 ] 0.00527 [ 3 11 ]-0.00480 [ 2 8 ]-0.00426 [ 2 6 ]-0.00369 [ 3 7 ] 0.00309 [ 4 16 ]-0.00298 [ 3 9 ] 0.00290 [ 2 11 ] 0.00284 [ 4 15 ]-0.00282 [ 2 10 ] 0.00237 [ 5 19 ]-0.00199 [ 2 13 ] 0.00087 ----------------------------------------------------------------------------- Norm of T1AA vector ( 36 symmetry allowed elements): 0.0165207299. ----------------------------------------------------------------------------- Largest T2 amplitudes for spin case AB: _ _ _ _ _ _ i j a b i j a b i j a b ----------------------------------------------------------------------------- [ 4 4 15 15]-0.05125 [ 5 5 19 19]-0.03627 [ 3 3 8 8]-0.03477 [ 5 5 18 18]-0.03055 [ 4 3 15 8]-0.02855 [ 3 4 8 15]-0.02855 [ 5 5 7 7]-0.02789 [ 3 3 19 19]-0.02598 [ 5 4 20 15]-0.02330 [ 4 5 15 20]-0.02330 [ 5 5 20 20]-0.02274 [ 5 4 18 15]-0.02183 [ 4 5 15 18]-0.02183 [ 5 3 7 19] 0.02161 [ 3 5 19 7] 0.02161 ----------------------------------------------------------------------------- Norm of T2AB vector ( 2762 symmetry allowed elements): 0.2166401655. ----------------------------------------------------------------------------- W(mnij) AB contribution = 0.0359829093 a.u. W(abef) AB contribution = 0.0391554972 a.u. W(mbej) AB contribution = -0.1026265754 a.u. After 16 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000000 0.0000000000 3 6 T2 AA 0.0000000000 0.0000000000 5 4 18 15 T2 AB 0.0000000000 0.0000000000 5 3 6 18 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0231764 a.u. The AB contribution to the correlation energy is: -0.1809585 a.u. The total correlation energy is -0.227311217986 a.u. Convergence information after 16 iterations: Largest element of residual vector : 0.43786827E-10. Largest element of DIIS residual : 0.15372501E-10. W(mnij) AB contribution = 0.0359829093 a.u. W(abef) AB contribution = 0.0391554972 a.u. W(mbej) AB contribution = -0.1026265754 a.u. After 17 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000000 0.0000000000 3 6 T2 AA 0.0000000000 0.0000000000 5 4 18 15 T2 AB 0.0000000000 0.0000000000 5 5 6 6 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0231764 a.u. The AB contribution to the correlation energy is: -0.1809585 a.u. The total correlation energy is -0.227311217988 a.u. Convergence information after 17 iterations: Largest element of residual vector : 0.63744548E-11. Largest element of DIIS residual : 0.27122098E-11. W(mnij) AB contribution = 0.0359829093 a.u. W(abef) AB contribution = 0.0391554972 a.u. W(mbej) AB contribution = -0.1026265754 a.u. After 18 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000000 0.0000000000 5 18 T2 AA 0.0000000000 0.0000000000 5 3 19 6 T2 AB 0.0000000000 0.0000000000 5 5 6 6 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0231764 a.u. The AB contribution to the correlation energy is: -0.1809585 a.u. The total correlation energy is -0.227311217989 a.u. Convergence information after 18 iterations: Largest element of residual vector : 0.13763548E-11. Largest element of DIIS residual : -0.84473213E-12. W(mnij) AB contribution = 0.0359829093 a.u. W(abef) AB contribution = 0.0391554972 a.u. W(mbej) AB contribution = -0.1026265755 a.u. After 19 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000000 0.0000000000 3 6 T2 AA 0.0000000000 0.0000000000 5 3 18 6 T2 AB 0.0000000000 0.0000000000 3 3 6 6 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0231764 a.u. The AB contribution to the correlation energy is: -0.1809585 a.u. The total correlation energy is -0.227311217989 a.u. Convergence information after 19 iterations: Largest element of residual vector : 0.58012276E-12. Largest element of DIIS residual : 0.37291232E-12. Amplitude equations converged in 19iterations. The AA contribution to the correlation energy is: -0.0231764 a.u. The AB contribution to the correlation energy is: -0.1809585 a.u. The total correlation energy is -0.227311217989 a.u. The CC iterations have converged. Summary of iterative solution of CC equations ----------------------------------------------------------- Correlation Total Iteration Energy Energy ----------------------------------------------------------- 0 -0.217502980470 -76.231446384768 DIIS 1 -0.222761939933 -76.236705344231 DIIS 2 -0.226113068434 -76.240056472732 DIIS 3 -0.227012922299 -76.240956326597 DIIS 4 -0.227292302102 -76.241235706400 DIIS 5 -0.227309294616 -76.241252698915 DIIS 6 -0.227311734141 -76.241255138439 DIIS 7 -0.227311096390 -76.241254500688 DIIS 8 -0.227311275357 -76.241254679655 DIIS 9 -0.227311247261 -76.241254651559 DIIS 10 -0.227311223591 -76.241254627889 DIIS 11 -0.227311218814 -76.241254623112 DIIS 12 -0.227311218068 -76.241254622366 DIIS 13 -0.227311217941 -76.241254622239 DIIS 14 -0.227311217972 -76.241254622270 DIIS 15 -0.227311217978 -76.241254622276 DIIS 16 -0.227311217986 -76.241254622284 DIIS 17 -0.227311217988 -76.241254622286 DIIS 18 -0.227311217989 -76.241254622287 DIIS 19 -0.227311217989 -76.241254622287 DIIS ----------------------------------------------------------- A miracle has come to pass. The CC iterations have converged. @CHECKOUT-I, Total execution time : 0.1300 seconds. in runit xvcc 0 GETMEM: Allocated 24 MB of memory in. there are 1 more gradients @CHECKOUT-I, Total execution time : 0.0000 seconds. in runit xsymcor 0 JODA beginning optimization cycle # 6. 1 O 8 15.99491 2 H 1 1.00783 3 H 1 1.00783 Rotational constants (in cm-1): 9.4411043139 14.7709494658 26.1647516478 Rotational constants (in MHz): 283037.2265016713 442821.9867724449 784399.6308386222 @SYMMETRY-I, Point group has changed to C2v . There are 25 basis functions. in runit xjoda 0 One- and two-electron integrals over symmetry-adapted AOs are calculated. Spherical harmonics are used. Integrals less than 0.10E-13 are neglected. Basis function not normalized: Center (as ordered in MOL file): 1 Angular Momentum type : s Offset within angular momentum : 1 : 1.2653122098 Basis function not normalized: Center (as ordered in MOL file): 1 Angular Momentum type : p Offset within angular momentum : 1 : 1.4399227038 Basis function not normalized: Center (as ordered in MOL file): 2 Angular Momentum type : s Offset within angular momentum : 1 : 1.7013118403 Nuclear repulsion energy : 9.1496624106 a.u. required memory for a1 array 4002504 words required memory for a2 array 2008856 words GETMEM: Allocated 30 MB of memory in. @MOLECU-I, One electron integrals required 0.00000 seconds. @TWOEL-I, 3047 integrals of symmetry type I I I I @TWOEL-I, 5200 integrals of symmetry type I J I J @TWOEL-I, 3309 integrals of symmetry type I I J J @TWOEL-I, 1891 integrals of symmetry type I J K L @TWOEL-I, Total number of 2-e integrals 13447. @MOLECU-I, Two electron integrals required 0.08000 seconds. @CHECKOUT-I, Total execution time : 0.0900 seconds. in runit xvmol 0 GETMEM: Allocated 24 MB of memory in. @CHECKOUT-I, Total execution time : 0.0100 seconds. in runit xvmol2ja 0 There are 25 functions in the AO basis. There are 4 irreducible representations. Irrep # of functions 1 12 2 4 3 7 4 2 Parameters for SCF calculation: SCF reference function: RHF Maximum number of iterations: 150 Full symmetry point group: C2v Computational point group: C2v Initial density matrix: MOREAD SCF convergence tolerance: 10**(-12) DIIS convergence acceleration: ON Latest start for DIIS: 8 DIIS order: 6 Memory information: 73338 words required. Fock matrices are constructed from AO integral file. GETMEM: Allocated 0 MB of memory in. Initialization and symmetry analysis required 0.000 seconds. @INITGES-I, Occupancies from core Hamiltonian: Alpha population by irrep: 3 1 1 0 Beta population by irrep: 3 1 1 0 -------------------------------------------------------------------- Iteration Total Energy Largest Density Difference -------------------------------------------------------------------- processed 3047 ao basis integrals from 6 buffers. processed 3309 ao basis integrals from 6 buffers. processed 5200 ao basis integrals from 9 buffers. 0 9.1496624106 0.0000000000D+00 current occupation vector 3 1 1 0 3 1 1 0 processed 3047 ao basis integrals from 6 buffers. processed 3309 ao basis integrals from 6 buffers. processed 5200 ao basis integrals from 9 buffers. 1 -67.9430973373 0.2682613957D+01 largest error matrix element: -0.3960801302D+01 norm of error vector: 0.1041549969D+02 current occupation vector 3 1 1 0 3 1 1 0 processed 3047 ao basis integrals from 6 buffers. processed 3309 ao basis integrals from 6 buffers. processed 5200 ao basis integrals from 9 buffers. 2 -69.7242046333 0.5506980795D+01 largest error matrix element: -0.1522623005D+01 norm of error vector: 0.5261191771D+01 current occupation vector 3 0 2 0 3 0 2 0 processed 3047 ao basis integrals from 6 buffers. processed 3309 ao basis integrals from 6 buffers. processed 5200 ao basis integrals from 9 buffers. 3 -73.1576411067 0.5502233279D+01 largest error matrix element: -0.1420620209D+01 norm of error vector: 0.5240751733D+01 current occupation vector 3 1 1 0 3 1 1 0 processed 3047 ao basis integrals from 6 buffers. processed 3309 ao basis integrals from 6 buffers. processed 5200 ao basis integrals from 9 buffers. 4 -73.3653273558 0.3014539743D+01 largest error matrix element: 0.1135060127D+01 norm of error vector: 0.3962559484D+01 current occupation vector 4 0 1 0 4 0 1 0 processed 3047 ao basis integrals from 6 buffers. processed 3309 ao basis integrals from 6 buffers. processed 5200 ao basis integrals from 9 buffers. 5 -74.6274451755 0.2901748256D+01 largest error matrix element: -0.1148682178D+01 norm of error vector: 0.3905101143D+01 current occupation vector 3 1 1 0 3 1 1 0 processed 3047 ao basis integrals from 6 buffers. processed 3309 ao basis integrals from 6 buffers. processed 5200 ao basis integrals from 9 buffers. 6 -75.4847003336 0.1093279553D+01 largest error matrix element: 0.7898267709D+00 norm of error vector: 0.2412903828D+01 current occupation vector 3 1 1 0 3 1 1 0 processed 3047 ao basis integrals from 6 buffers. processed 3309 ao basis integrals from 6 buffers. processed 5200 ao basis integrals from 9 buffers. 7 -75.8249982246 0.5974511136D+00 largest error matrix element: 0.4628194319D+00 norm of error vector: 0.1548674300D+01 current occupation vector 3 1 1 0 3 1 1 0 processed 3047 ao basis integrals from 6 buffers. processed 3309 ao basis integrals from 6 buffers. processed 5200 ao basis integrals from 9 buffers. 8 -75.9480398248 0.3789565824D+00 largest error matrix element: 0.2901585542D+00 norm of error vector: 0.8886999668D+00 current occupation vector 3 1 1 0 3 1 1 0 processed 3047 ao basis integrals from 6 buffers. processed 3309 ao basis integrals from 6 buffers. processed 5200 ao basis integrals from 9 buffers. 9 -76.0140294980 0.1391681836D+00 largest error matrix element: 0.2234291656D-02 norm of error vector: 0.6772063885D-02 current occupation vector 3 1 1 0 3 1 1 0 processed 3047 ao basis integrals from 6 buffers. processed 3309 ao basis integrals from 6 buffers. processed 5200 ao basis integrals from 9 buffers. 10 -76.0140401580 0.2209469747D-02 largest error matrix element: 0.1171705259D-02 norm of error vector: 0.2829670582D-02 current occupation vector 3 1 1 0 3 1 1 0 processed 3047 ao basis integrals from 6 buffers. processed 3309 ao basis integrals from 6 buffers. processed 5200 ao basis integrals from 9 buffers. 11 -76.0140415680 0.9203822893D-03 largest error matrix element: -0.1228189249D-03 norm of error vector: 0.3339175213D-03 current occupation vector 3 1 1 0 3 1 1 0 processed 3047 ao basis integrals from 6 buffers. processed 3309 ao basis integrals from 6 buffers. processed 5200 ao basis integrals from 9 buffers. 12 -76.0140416025 0.1480613536D-03 largest error matrix element: 0.1793971414D-04 norm of error vector: 0.4444178460D-04 current occupation vector 3 1 1 0 3 1 1 0 processed 3047 ao basis integrals from 6 buffers. processed 3309 ao basis integrals from 6 buffers. processed 5200 ao basis integrals from 9 buffers. 13 -76.0140416029 0.1777205015D-04 largest error matrix element: 0.2599851726D-05 norm of error vector: 0.6797131641D-05 current occupation vector 3 1 1 0 3 1 1 0 processed 3047 ao basis integrals from 6 buffers. processed 3309 ao basis integrals from 6 buffers. processed 5200 ao basis integrals from 9 buffers. 14 -76.0140416029 0.2849675148D-05 largest error matrix element: 0.4956810585D-06 norm of error vector: 0.1206105556D-05 current occupation vector 3 1 1 0 3 1 1 0 processed 3047 ao basis integrals from 6 buffers. processed 3309 ao basis integrals from 6 buffers. processed 5200 ao basis integrals from 9 buffers. 15 -76.0140416029 0.5131982734D-06 largest error matrix element: 0.1049270949D-06 norm of error vector: 0.3238550149D-06 current occupation vector 3 1 1 0 3 1 1 0 processed 3047 ao basis integrals from 6 buffers. processed 3309 ao basis integrals from 6 buffers. processed 5200 ao basis integrals from 9 buffers. 16 -76.0140416029 0.1058179762D-06 largest error matrix element: -0.1837776554D-07 norm of error vector: 0.6303554628D-07 current occupation vector 3 1 1 0 3 1 1 0 processed 3047 ao basis integrals from 6 buffers. processed 3309 ao basis integrals from 6 buffers. processed 5200 ao basis integrals from 9 buffers. 17 -76.0140416029 0.3044845753D-07 largest error matrix element: -0.3286107442D-08 norm of error vector: 0.1107732849D-07 current occupation vector 3 1 1 0 3 1 1 0 processed 3047 ao basis integrals from 6 buffers. processed 3309 ao basis integrals from 6 buffers. processed 5200 ao basis integrals from 9 buffers. 18 -76.0140416029 0.3921000191D-08 largest error matrix element: 0.1712444701D-08 norm of error vector: 0.4881806297D-08 current occupation vector 3 1 1 0 3 1 1 0 processed 3047 ao basis integrals from 6 buffers. processed 3309 ao basis integrals from 6 buffers. processed 5200 ao basis integrals from 9 buffers. 19 -76.0140416029 0.1264409022D-08 largest error matrix element: -0.1759759454D-09 norm of error vector: 0.4640748724D-09 current occupation vector 3 1 1 0 3 1 1 0 processed 3047 ao basis integrals from 6 buffers. processed 3309 ao basis integrals from 6 buffers. processed 5200 ao basis integrals from 9 buffers. 20 -76.0140416029 0.1446632258D-09 largest error matrix element: 0.3218673560D-10 norm of error vector: 0.1107598765D-09 current occupation vector 3 1 1 0 3 1 1 0 processed 3047 ao basis integrals from 6 buffers. processed 3309 ao basis integrals from 6 buffers. processed 5200 ao basis integrals from 9 buffers. 21 -76.0140416029 0.3980576979D-10 largest error matrix element: -0.8899967597D-11 norm of error vector: 0.2182641708D-10 current occupation vector 3 1 1 0 3 1 1 0 processed 3047 ao basis integrals from 6 buffers. processed 3309 ao basis integrals from 6 buffers. processed 5200 ao basis integrals from 9 buffers. 22 -76.0140416029 0.9369505172D-11 largest error matrix element: -0.1753358753D-11 norm of error vector: 0.3501912665D-11 current occupation vector 3 1 1 0 3 1 1 0 processed 3047 ao basis integrals from 6 buffers. processed 3309 ao basis integrals from 6 buffers. processed 5200 ao basis integrals from 9 buffers. 23 -76.0140416029 0.1775357639D-11 largest error matrix element: -0.2432515452D-12 norm of error vector: 0.5781360141D-12 current occupation vector 3 1 1 0 3 1 1 0 SCF has converged. processed 3047 ao basis integrals from 6 buffers. processed 3309 ao basis integrals from 6 buffers. processed 5200 ao basis integrals from 9 buffers. E(SCF)= -76.0140416029 0.2580158309D-12 Eigenvector printing suppressed. @PUTMOS-I, Writing converged MOs to NEWMOS. @PUTMOS-I, Symmetry 1 Full 3 Partial 0 @PUTMOS-I, Symmetry 2 Full 1 Partial 0 @PUTMOS-I, Symmetry 3 Full 1 Partial 3 @PUTMOS-I, Symmetry 4 Full 0 Partial 2 @PUTMOS-I, NEWMOS already exists and will be deleted. @PRJDEN-I, Analyzing reference function density. Trace of projected alpha density matrix = 1.000000000 Alpha part of wavefunction is symmetric. ORBITAL EIGENVALUES (ALPHA) (1H = 27.2116089 eV) MO # E(hartree) E(eV) FULLSYM COMPSYM ---- -------------------- -------------------- ------- --------- 1 1 -20.5529822400 -559.2797141692 A1 A1 (1) 2 2 -1.3320216814 -36.2464530242 A1 A1 (1) 3 17 -0.6934972143 -18.8711749608 B2 B2 (3) 4 3 -0.5686373235 -15.4735364441 A1 A1 (1) 5 13 -0.4934610208 -13.4278682985 B1 B1 (2) +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ 6 4 0.1912433421 5.2040390286 A1 A1 (1) 7 18 0.2561538536 6.9703584793 B2 B2 (3) 8 19 0.7870345335 21.4164759058 B2 B2 (3) 9 5 0.8760650248 23.8391388133 A1 A1 (1) 10 6 1.1731040344 31.9220481680 A1 A1 (1) 11 14 1.2026838087 32.7269614176 B1 B1 (2) 12 20 1.2713538225 34.5955829739 B2 B2 (3) 13 7 1.5536209843 42.2765265833 A1 A1 (1) 14 24 1.6037995159 43.6419651596 A2 A2 (4) 15 15 1.8004612586 48.9934475842 B1 B1 (2) 16 8 2.0336779365 55.3396486108 A1 A1 (1) 17 21 2.0671921141 56.2516233015 B2 B2 (3) 18 22 2.5503450660 69.3989924632 B2 B2 (3) 19 9 2.6097109483 71.0144336317 A1 A1 (1) 20 16 3.3359995882 90.7779160398 B1 B1 (2) 21 25 3.3780598227 91.9224426912 A2 A2 (4) 22 10 3.5741108375 97.2573062272 A1 A1 (1) 23 11 3.9414627852 107.2535437523 A1 A1 (1) 24 23 4.2406929049 115.3960767366 B2 B2 (3) 25 12 26.0913167594 709.9867069963 A1 A1 (1) VSCF finished. @CHECKOUT-I, Total execution time : 0.0300 seconds. in runit xvscf 0 GETMEM: Allocated 24 MB of memory in. Full RHF integral transformation Transformation of IIII integrals : 1 pass through the AO integral file was required. 3047 AO integrals were read. 3548 MO integrals were written to HF2. Transformation of IIJJ integrals : 1 pass through the AO integral file was required. 3309 AO integrals were read. 3592 MO integrals were written to HF2. Transformation of IJIJ integrals : 1 pass through the AO integral file was required. 5200 AO integrals were read. 5593 MO integrals were written to HF2. Transformation of IJKL integrals : 1 pass through the AO integral file was required. 1891 AO integrals were read. 2016 MO integrals were written to HF2. Summary of active molecular orbitals: ------------------------------------------------------------------------ Index Eigenvalue Symmetry Index Eigenvalue Symmetry ------------------------------------------------------------------------ 1 -20.5529822 1 14 26.0913168 1 2 -1.3320217 1 15 1.2026838 2 3 -0.5686373 1 16 1.8004613 2 4 -0.4934610 2 17 3.3359996 2 5 -0.6934972 3 18 0.2561539 3 6 0.1912433 1 19 0.7870345 3 7 0.8760650 1 20 1.2713538 3 8 1.1731040 1 21 2.0671921 3 9 1.5536210 1 22 2.5503451 3 10 2.0336779 1 23 4.2406929 3 11 2.6097109 1 24 1.6037995 4 12 3.5741108 1 25 3.3780598 4 13 3.9414628 1 ------------------------------------------------------------------------ @CHECKOUT-I, Total execution time : 0.0100 seconds. in runit xvtran 0 GETMEM: Allocated 24 MB of memory in. Processing integrals for CCSD calculation. @GMOIAA-I, Processing MO integrals for spin case AA. @GMOIAA-I, Generation of integral list completed. TYPE NUMBER ---- -------- PPPP 6126 PPPH 5760 PPHH 1431 PHPH 933 PHHH 450 HHHH 49 TOTAL 14749 compressed abcd list will be used compressed abcd list will be used @FORMT2-I, Second-order MBPT correlation energies: ---------------------------------------------- E(SCF) = -76.014041602891 a.u. E2(AA) = -0.026021067158 a.u. E2(AB) = -0.165360826469 a.u. E2(TOT) = -0.217402960785 a.u. Total MBPT(2) energy = -76.231444563676 a.u. ---------------------------------------------- Largest T2 amplitudes for spin case AB: _ _ _ _ _ _ i j a b i j a b i j a b ----------------------------------------------------------------------------- [ 4 4 15 15]-0.04708 [ 3 3 8 8]-0.03228 [ 5 5 19 19]-0.03023 [ 4 3 15 8]-0.02927 [ 3 4 8 15]-0.02927 [ 5 5 18 18]-0.02709 [ 5 4 20 15]-0.02382 [ 4 5 15 20]-0.02382 [ 5 4 18 15]-0.02317 [ 4 5 15 18]-0.02317 [ 5 5 7 7]-0.02316 [ 5 5 20 20]-0.02212 [ 3 3 19 19]-0.02199 [ 5 3 18 8]-0.01876 [ 3 5 8 18]-0.01876 ----------------------------------------------------------------------------- Norm of T2AB vector ( 2762 symmetry allowed elements): 0.1942187033. ----------------------------------------------------------------------------- @CHECKOUT-I, Total execution time : 0.0100 seconds. in runit xintprc 0 GETMEM: Allocated 24 MB of memory in. CCSD energy will be calculated. Correlation energies computed from initial T amplitudes: Initial T amplitudes: Largest T2 amplitudes for spin case AB: _ _ _ _ _ _ i j a b i j a b i j a b ----------------------------------------------------------------------------- [ 4 4 15 15]-0.04708 [ 3 3 8 8]-0.03228 [ 5 5 19 19]-0.03023 [ 4 3 15 8]-0.02927 [ 3 4 8 15]-0.02927 [ 5 5 18 18]-0.02709 [ 5 4 20 15]-0.02382 [ 4 5 15 20]-0.02382 [ 5 4 18 15]-0.02317 [ 4 5 15 18]-0.02317 [ 5 5 7 7]-0.02316 [ 5 5 20 20]-0.02212 [ 3 3 19 19]-0.02199 [ 5 3 18 8]-0.01876 [ 3 5 8 18]-0.01876 ----------------------------------------------------------------------------- Norm of T2AB vector ( 2762 symmetry allowed elements): 0.1942187033. ----------------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0260211 a.u. The AB contribution to the correlation energy is: -0.1653608 a.u. The total correlation energy is -0.217402960785 a.u. W(mnij) AB contribution = 0.0285661884 a.u. W(abef) AB contribution = 0.0311504409 a.u. W(mbej) AB contribution = -0.0753445190 a.u. After 1 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0003461834 0.0058647317 5 22 T2 AA 0.0000207909 0.0034369112 5 4 18 15 T2 AB 0.0000084634-0.0036844542 5 5 19 19 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0239246 a.u. The AB contribution to the correlation energy is: -0.1748297 a.u. The total correlation energy is -0.222678962758 a.u. Convergence information after 1 iterations: Largest element of residual vector : 0.58647317E-02. Largest element of DIIS residual : 0.58647317E-02. W(mnij) AB contribution = 0.0325688985 a.u. W(abef) AB contribution = 0.0355667372 a.u. W(mbej) AB contribution = -0.0910056513 a.u. After 2 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000662511-0.0008771160 2 6 T2 AA 0.0000034505 0.0005368696 4 3 15 8 T2 AB 0.0000033204-0.0018411875 5 5 18 18 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0235381 a.u. The AB contribution to the correlation energy is: -0.1789431 a.u. The total correlation energy is -0.226019317912 a.u. Convergence information after 2 iterations: Largest element of residual vector : -0.18411875E-02. Largest element of DIIS residual : -0.21792832E-02. W(mnij) AB contribution = 0.0352849521 a.u. W(abef) AB contribution = 0.0384187583 a.u. W(mbej) AB contribution = -0.1000780977 a.u. After 3 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000328933 0.0008205307 3 6 T2 AA 0.0000015859 0.0002808555 5 4 18 15 T2 AB 0.0000007567-0.0003596565 5 5 19 18 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0232693 a.u. The AB contribution to the correlation energy is: -0.1803783 a.u. The total correlation energy is -0.226916952998 a.u. Convergence information after 3 iterations: Largest element of residual vector : 0.82053071E-03. Largest element of DIIS residual : 0.70533699E-03. W(mnij) AB contribution = 0.0358563896 a.u. W(abef) AB contribution = 0.0390116697 a.u. W(mbej) AB contribution = -0.1021973537 a.u. After 4 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000061948 0.0001620445 3 6 T2 AA 0.0000002373-0.0000359176 5 3 18 7 T2 AB 0.0000001798-0.0001322420 5 5 18 18 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0231911 a.u. The AB contribution to the correlation energy is: -0.1808120 a.u. The total correlation energy is -0.227194223624 a.u. Convergence information after 4 iterations: Largest element of residual vector : 0.16204454E-03. Largest element of DIIS residual : 0.93594993E-04. W(mnij) AB contribution = 0.0359260242 a.u. W(abef) AB contribution = 0.0390785007 a.u. W(mbej) AB contribution = -0.1024340072 a.u. After 5 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000033603 0.0001147842 3 6 T2 AA 0.0000000509-0.0000104562 5 3 18 7 T2 AB 0.0000000374 0.0000227061 5 5 6 6 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0231773 a.u. The AB contribution to the correlation energy is: -0.1808564 a.u. The total correlation energy is -0.227211111055 a.u. Convergence information after 5 iterations: Largest element of residual vector : 0.11478418E-03. Largest element of DIIS residual : 0.77225037E-04. Largest T1 amplitudes for spin case AA: i a i a i a ----------------------------------------------------------------------------- [ 5 22 ] 0.00711 [ 3 6 ] 0.00695 [ 5 18 ]-0.00583 [ 5 20 ] 0.00523 [ 3 11 ]-0.00478 [ 2 8 ]-0.00425 [ 2 6 ]-0.00374 [ 3 7 ] 0.00305 [ 4 16 ]-0.00297 [ 3 9 ] 0.00290 [ 2 11 ] 0.00283 [ 4 15 ]-0.00281 [ 2 10 ] 0.00236 [ 5 19 ]-0.00198 [ 2 13 ] 0.00087 ----------------------------------------------------------------------------- Norm of T1AA vector ( 36 symmetry allowed elements): 0.0164246793. ----------------------------------------------------------------------------- Largest T2 amplitudes for spin case AB: _ _ _ _ _ _ i j a b i j a b i j a b ----------------------------------------------------------------------------- [ 4 4 15 15]-0.05125 [ 5 5 19 19]-0.03624 [ 3 3 8 8]-0.03485 [ 5 5 18 18]-0.03039 [ 4 3 15 8]-0.02858 [ 3 4 8 15]-0.02858 [ 5 5 7 7]-0.02795 [ 3 3 19 19]-0.02596 [ 5 4 20 15]-0.02329 [ 4 5 15 20]-0.02329 [ 5 5 20 20]-0.02273 [ 5 4 18 15]-0.02180 [ 4 5 15 18]-0.02180 [ 5 3 7 19] 0.02159 [ 3 5 19 7] 0.02159 ----------------------------------------------------------------------------- Norm of T2AB vector ( 2762 symmetry allowed elements): 0.2164372109. ----------------------------------------------------------------------------- W(mnij) AB contribution = 0.0359359619 a.u. W(abef) AB contribution = 0.0390893967 a.u. W(mbej) AB contribution = -0.1024701585 a.u. After 6 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000011875 0.0000397793 3 6 T2 AA 0.0000000133-0.0000026553 5 3 18 7 T2 AB 0.0000000117 0.0000088010 5 5 6 6 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0231750 a.u. The AB contribution to the correlation energy is: -0.1808636 a.u. The total correlation energy is -0.227213530250 a.u. Convergence information after 6 iterations: Largest element of residual vector : 0.39779341E-04. Largest element of DIIS residual : 0.16876375E-04. W(mnij) AB contribution = 0.0359326702 a.u. W(abef) AB contribution = 0.0390862097 a.u. W(mbej) AB contribution = -0.1024590197 a.u. After 7 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000004357 0.0000149850 3 6 T2 AA 0.0000000049 0.0000010282 4 3 15 6 T2 AB 0.0000000026-0.0000016820 3 3 6 6 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0231754 a.u. The AB contribution to the correlation energy is: -0.1808621 a.u. The total correlation energy is -0.227212899764 a.u. Convergence information after 7 iterations: Largest element of residual vector : 0.14985001E-04. Largest element of DIIS residual : 0.39665456E-05. W(mnij) AB contribution = 0.0359334520 a.u. W(abef) AB contribution = 0.0390871198 a.u. W(mbej) AB contribution = -0.1024613762 a.u. After 8 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000632 0.0000021298 3 6 T2 AA 0.0000000019 0.0000004861 5 3 18 6 T2 AB 0.0000000011 0.0000010648 5 5 18 18 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0231754 a.u. The AB contribution to the correlation energy is: -0.1808622 a.u. The total correlation energy is -0.227213076696 a.u. Convergence information after 8 iterations: Largest element of residual vector : 0.21297871E-05. Largest element of DIIS residual : 0.72413100E-06. W(mnij) AB contribution = 0.0359331442 a.u. W(abef) AB contribution = 0.0390867974 a.u. W(mbej) AB contribution = -0.1024603175 a.u. After 9 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000115 0.0000003750 3 6 T2 AA 0.0000000005 0.0000001141 5 3 18 6 T2 AB 0.0000000003-0.0000002489 5 5 6 6 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0231755 a.u. The AB contribution to the correlation energy is: -0.1808620 a.u. The total correlation energy is -0.227213048523 a.u. Convergence information after 9 iterations: Largest element of residual vector : 0.37503235E-06. Largest element of DIIS residual : -0.15697023E-06. W(mnij) AB contribution = 0.0359331246 a.u. W(abef) AB contribution = 0.0390867756 a.u. W(mbej) AB contribution = -0.1024602140 a.u. After 10 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000024 0.0000000688 3 6 T2 AA 0.0000000001 0.0000000248 5 3 19 6 T2 AB 0.0000000001 0.0000000516 5 5 18 18 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0231755 a.u. The AB contribution to the correlation energy is: -0.1808620 a.u. The total correlation energy is -0.227213025023 a.u. Convergence information after 10 iterations: Largest element of residual vector : 0.68790101E-07. Largest element of DIIS residual : -0.49948728E-07. Largest T1 amplitudes for spin case AA: i a i a i a ----------------------------------------------------------------------------- [ 5 22 ] 0.00711 [ 3 6 ] 0.00705 [ 5 18 ]-0.00581 [ 5 20 ] 0.00523 [ 3 11 ]-0.00477 [ 2 8 ]-0.00425 [ 2 6 ]-0.00372 [ 3 7 ] 0.00306 [ 4 16 ]-0.00297 [ 3 9 ] 0.00290 [ 2 11 ] 0.00283 [ 4 15 ]-0.00280 [ 2 10 ] 0.00236 [ 5 19 ]-0.00197 [ 2 13 ] 0.00087 ----------------------------------------------------------------------------- Norm of T1AA vector ( 36 symmetry allowed elements): 0.0164589269. ----------------------------------------------------------------------------- Largest T2 amplitudes for spin case AB: _ _ _ _ _ _ i j a b i j a b i j a b ----------------------------------------------------------------------------- [ 4 4 15 15]-0.05124 [ 5 5 19 19]-0.03624 [ 3 3 8 8]-0.03484 [ 5 5 18 18]-0.03039 [ 4 3 15 8]-0.02858 [ 3 4 8 15]-0.02858 [ 5 5 7 7]-0.02794 [ 3 3 19 19]-0.02596 [ 5 4 20 15]-0.02329 [ 4 5 15 20]-0.02329 [ 5 5 20 20]-0.02274 [ 5 4 18 15]-0.02179 [ 4 5 15 18]-0.02179 [ 5 3 7 19] 0.02159 [ 3 5 19 7] 0.02159 ----------------------------------------------------------------------------- Norm of T2AB vector ( 2762 symmetry allowed elements): 0.2164299392. ----------------------------------------------------------------------------- W(mnij) AB contribution = 0.0359331008 a.u. W(abef) AB contribution = 0.0390867520 a.u. W(mbej) AB contribution = -0.1024601369 a.u. After 11 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000005-0.0000000113 3 6 T2 AA 0.0000000000 0.0000000033 5 3 18 6 T2 AB 0.0000000000-0.0000000103 3 3 18 18 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0231755 a.u. The AB contribution to the correlation energy is: -0.1808620 a.u. The total correlation energy is -0.227213020255 a.u. Convergence information after 11 iterations: Largest element of residual vector : -0.11304026E-07. Largest element of DIIS residual : -0.92277252E-08. W(mnij) AB contribution = 0.0359331013 a.u. W(abef) AB contribution = 0.0390867524 a.u. W(mbej) AB contribution = -0.1024601370 a.u. After 12 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000002 0.0000000037 3 6 T2 AA 0.0000000000 0.0000000007 5 3 18 6 T2 AB 0.0000000000 0.0000000030 3 3 6 6 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0231755 a.u. The AB contribution to the correlation energy is: -0.1808620 a.u. The total correlation energy is -0.227213019516 a.u. Convergence information after 12 iterations: Largest element of residual vector : 0.36635720E-08. Largest element of DIIS residual : 0.24209649E-08. W(mnij) AB contribution = 0.0359331008 a.u. W(abef) AB contribution = 0.0390867520 a.u. W(mbej) AB contribution = -0.1024601351 a.u. After 13 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000000 0.0000000007 3 6 T2 AA 0.0000000000 0.0000000001 3 2 8 6 T2 AB 0.0000000000-0.0000000006 3 3 18 18 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0231755 a.u. The AB contribution to the correlation energy is: -0.1808620 a.u. The total correlation energy is -0.227213019391 a.u. Convergence information after 13 iterations: Largest element of residual vector : 0.67843940E-09. Largest element of DIIS residual : -0.40325494E-09. W(mnij) AB contribution = 0.0359331008 a.u. W(abef) AB contribution = 0.0390867520 a.u. W(mbej) AB contribution = -0.1024601352 a.u. After 14 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000000 0.0000000006 3 6 T2 AA 0.0000000000 0.0000000000 5 2 19 6 T2 AB 0.0000000000 0.0000000001 5 5 6 6 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0231755 a.u. The AB contribution to the correlation energy is: -0.1808620 a.u. The total correlation energy is -0.227213019422 a.u. Convergence information after 14 iterations: Largest element of residual vector : 0.56270554E-09. Largest element of DIIS residual : 0.35204452E-09. W(mnij) AB contribution = 0.0359331008 a.u. W(abef) AB contribution = 0.0390867520 a.u. W(mbej) AB contribution = -0.1024601353 a.u. After 15 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000000 0.0000000002 3 6 T2 AA 0.0000000000 0.0000000000 5 3 18 7 T2 AB 0.0000000000 0.0000000000 3 5 18 6 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0231755 a.u. The AB contribution to the correlation energy is: -0.1808620 a.u. The total correlation energy is -0.227213019428 a.u. Convergence information after 15 iterations: Largest element of residual vector : 0.15970798E-09. Largest element of DIIS residual : 0.49885659E-10. Largest T1 amplitudes for spin case AA: i a i a i a ----------------------------------------------------------------------------- [ 5 22 ] 0.00711 [ 3 6 ] 0.00705 [ 5 18 ]-0.00581 [ 5 20 ] 0.00523 [ 3 11 ]-0.00477 [ 2 8 ]-0.00425 [ 2 6 ]-0.00372 [ 3 7 ] 0.00306 [ 4 16 ]-0.00297 [ 3 9 ] 0.00290 [ 2 11 ] 0.00283 [ 4 15 ]-0.00280 [ 2 10 ] 0.00236 [ 5 19 ]-0.00197 [ 2 13 ] 0.00087 ----------------------------------------------------------------------------- Norm of T1AA vector ( 36 symmetry allowed elements): 0.0164589166. ----------------------------------------------------------------------------- Largest T2 amplitudes for spin case AB: _ _ _ _ _ _ i j a b i j a b i j a b ----------------------------------------------------------------------------- [ 4 4 15 15]-0.05124 [ 5 5 19 19]-0.03624 [ 3 3 8 8]-0.03484 [ 5 5 18 18]-0.03039 [ 4 3 15 8]-0.02858 [ 3 4 8 15]-0.02858 [ 5 5 7 7]-0.02794 [ 3 3 19 19]-0.02596 [ 5 4 20 15]-0.02329 [ 4 5 15 20]-0.02329 [ 5 5 20 20]-0.02274 [ 5 4 18 15]-0.02179 [ 4 5 15 18]-0.02179 [ 5 3 7 19] 0.02159 [ 3 5 19 7] 0.02159 ----------------------------------------------------------------------------- Norm of T2AB vector ( 2762 symmetry allowed elements): 0.2164299389. ----------------------------------------------------------------------------- W(mnij) AB contribution = 0.0359331008 a.u. W(abef) AB contribution = 0.0390867521 a.u. W(mbej) AB contribution = -0.1024601353 a.u. After 16 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000000 0.0000000000 3 6 T2 AA 0.0000000000 0.0000000000 5 4 18 15 T2 AB 0.0000000000 0.0000000000 5 3 6 18 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0231755 a.u. The AB contribution to the correlation energy is: -0.1808620 a.u. The total correlation energy is -0.227213019436 a.u. Convergence information after 16 iterations: Largest element of residual vector : 0.43410621E-10. Largest element of DIIS residual : 0.15277270E-10. W(mnij) AB contribution = 0.0359331008 a.u. W(abef) AB contribution = 0.0390867521 a.u. W(mbej) AB contribution = -0.1024601354 a.u. After 17 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000000 0.0000000000 3 6 T2 AA 0.0000000000 0.0000000000 5 4 18 15 T2 AB 0.0000000000 0.0000000000 5 5 6 6 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0231755 a.u. The AB contribution to the correlation energy is: -0.1808620 a.u. The total correlation energy is -0.227213019438 a.u. Convergence information after 17 iterations: Largest element of residual vector : 0.63542357E-11. Largest element of DIIS residual : 0.26907465E-11. W(mnij) AB contribution = 0.0359331008 a.u. W(abef) AB contribution = 0.0390867521 a.u. W(mbej) AB contribution = -0.1024601354 a.u. After 18 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000000 0.0000000000 5 18 T2 AA 0.0000000000 0.0000000000 5 3 19 6 T2 AB 0.0000000000 0.0000000000 5 5 6 6 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0231755 a.u. The AB contribution to the correlation energy is: -0.1808620 a.u. The total correlation energy is -0.227213019439 a.u. Convergence information after 18 iterations: Largest element of residual vector : 0.13682683E-11. Largest element of DIIS residual : -0.83727959E-12. W(mnij) AB contribution = 0.0359331008 a.u. W(abef) AB contribution = 0.0390867521 a.u. W(mbej) AB contribution = -0.1024601354 a.u. After 19 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000000 0.0000000000 3 6 T2 AA 0.0000000000 0.0000000000 5 3 18 6 T2 AB 0.0000000000 0.0000000000 3 3 6 6 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0231755 a.u. The AB contribution to the correlation energy is: -0.1808620 a.u. The total correlation energy is -0.227213019439 a.u. Convergence information after 19 iterations: Largest element of residual vector : 0.57683632E-12. Largest element of DIIS residual : 0.36962254E-12. Amplitude equations converged in 19iterations. The AA contribution to the correlation energy is: -0.0231755 a.u. The AB contribution to the correlation energy is: -0.1808620 a.u. The total correlation energy is -0.227213019439 a.u. The CC iterations have converged. Summary of iterative solution of CC equations ----------------------------------------------------------- Correlation Total Iteration Energy Energy ----------------------------------------------------------- 0 -0.217402960785 -76.231444563676 DIIS 1 -0.222678962758 -76.236720565649 DIIS 2 -0.226019317912 -76.240060920803 DIIS 3 -0.226916952998 -76.240958555889 DIIS 4 -0.227194223624 -76.241235826515 DIIS 5 -0.227211111055 -76.241252713946 DIIS 6 -0.227213530250 -76.241255133140 DIIS 7 -0.227212899764 -76.241254502655 DIIS 8 -0.227213076696 -76.241254679586 DIIS 9 -0.227213048523 -76.241254651414 DIIS 10 -0.227213025023 -76.241254627914 DIIS 11 -0.227213020255 -76.241254623146 DIIS 12 -0.227213019516 -76.241254622407 DIIS 13 -0.227213019391 -76.241254622282 DIIS 14 -0.227213019422 -76.241254622313 DIIS 15 -0.227213019428 -76.241254622319 DIIS 16 -0.227213019436 -76.241254622327 DIIS 17 -0.227213019438 -76.241254622329 DIIS 18 -0.227213019439 -76.241254622330 DIIS 19 -0.227213019439 -76.241254622330 DIIS ----------------------------------------------------------- A miracle has come to pass. The CC iterations have converged. @CHECKOUT-I, Total execution time : 0.1400 seconds. in runit xvcc 0 GETMEM: Allocated 24 MB of memory in. there are 1 more gradients @CHECKOUT-I, Total execution time : 0.0100 seconds. in runit xsymcor 0 JODA beginning optimization cycle # 6. 1 O 8 15.99491 2 H 1 1.00783 3 H 1 1.00783 Rotational constants (in cm-1): 9.4448033916 14.8076010448 26.0787166721 Rotational constants (in MHz): 283148.1220768802 443920.7736236719 781820.3667921463 @SYMMETRY-I, Point group has changed to C2v . There are 25 basis functions. in runit xjoda 0 One- and two-electron integrals over symmetry-adapted AOs are calculated. Spherical harmonics are used. Integrals less than 0.10E-13 are neglected. Basis function not normalized: Center (as ordered in MOL file): 1 Angular Momentum type : s Offset within angular momentum : 1 : 1.2653122098 Basis function not normalized: Center (as ordered in MOL file): 1 Angular Momentum type : p Offset within angular momentum : 1 : 1.4399227038 Basis function not normalized: Center (as ordered in MOL file): 2 Angular Momentum type : s Offset within angular momentum : 1 : 1.7013118403 Nuclear repulsion energy : 9.1511153129 a.u. required memory for a1 array 4002504 words required memory for a2 array 2008856 words GETMEM: Allocated 30 MB of memory in. @MOLECU-I, One electron integrals required 0.00000 seconds. @TWOEL-I, 3047 integrals of symmetry type I I I I @TWOEL-I, 5200 integrals of symmetry type I J I J @TWOEL-I, 3309 integrals of symmetry type I I J J @TWOEL-I, 1891 integrals of symmetry type I J K L @TWOEL-I, Total number of 2-e integrals 13447. @MOLECU-I, Two electron integrals required 0.07000 seconds. @CHECKOUT-I, Total execution time : 0.0800 seconds. in runit xvmol 0 GETMEM: Allocated 24 MB of memory in. @CHECKOUT-I, Total execution time : 0.0000 seconds. in runit xvmol2ja 0 There are 25 functions in the AO basis. There are 4 irreducible representations. Irrep # of functions 1 12 2 4 3 7 4 2 Parameters for SCF calculation: SCF reference function: RHF Maximum number of iterations: 150 Full symmetry point group: C2v Computational point group: C2v Initial density matrix: MOREAD SCF convergence tolerance: 10**(-12) DIIS convergence acceleration: ON Latest start for DIIS: 8 DIIS order: 6 Memory information: 73338 words required. Fock matrices are constructed from AO integral file. GETMEM: Allocated 0 MB of memory in. Initialization and symmetry analysis required 0.000 seconds. @INITGES-I, Occupancies from core Hamiltonian: Alpha population by irrep: 3 1 1 0 Beta population by irrep: 3 1 1 0 -------------------------------------------------------------------- Iteration Total Energy Largest Density Difference -------------------------------------------------------------------- processed 3047 ao basis integrals from 6 buffers. processed 3309 ao basis integrals from 6 buffers. processed 5200 ao basis integrals from 9 buffers. 0 9.1511153129 0.0000000000D+00 current occupation vector 3 1 1 0 3 1 1 0 processed 3047 ao basis integrals from 6 buffers. processed 3309 ao basis integrals from 6 buffers. processed 5200 ao basis integrals from 9 buffers. 1 -67.9424545410 0.2682699054D+01 largest error matrix element: -0.3960863321D+01 norm of error vector: 0.1041614857D+02 current occupation vector 3 1 1 0 3 1 1 0 processed 3047 ao basis integrals from 6 buffers. processed 3309 ao basis integrals from 6 buffers. processed 5200 ao basis integrals from 9 buffers. 2 -69.7211852270 0.5515983081D+01 largest error matrix element: -0.1522850080D+01 norm of error vector: 0.5262342086D+01 current occupation vector 3 0 2 0 3 0 2 0 processed 3047 ao basis integrals from 6 buffers. processed 3309 ao basis integrals from 6 buffers. processed 5200 ao basis integrals from 9 buffers. 3 -73.1566897291 0.5511237091D+01 largest error matrix element: 0.1420638230D+01 norm of error vector: 0.5241637974D+01 current occupation vector 3 1 1 0 3 1 1 0 processed 3047 ao basis integrals from 6 buffers. processed 3309 ao basis integrals from 6 buffers. processed 5200 ao basis integrals from 9 buffers. 4 -73.3640367154 0.3013027120D+01 largest error matrix element: -0.1134217997D+01 norm of error vector: 0.3963416659D+01 current occupation vector 4 0 1 0 4 0 1 0 processed 3047 ao basis integrals from 6 buffers. processed 3309 ao basis integrals from 6 buffers. processed 5200 ao basis integrals from 9 buffers. 5 -74.6267216916 0.2900188841D+01 largest error matrix element: -0.1148785619D+01 norm of error vector: 0.3906101313D+01 current occupation vector 3 1 1 0 3 1 1 0 processed 3047 ao basis integrals from 6 buffers. processed 3309 ao basis integrals from 6 buffers. processed 5200 ao basis integrals from 9 buffers. 6 -75.4842909229 0.1093475796D+01 largest error matrix element: 0.7899946380D+00 norm of error vector: 0.2413695281D+01 current occupation vector 3 1 1 0 3 1 1 0 processed 3047 ao basis integrals from 6 buffers. processed 3309 ao basis integrals from 6 buffers. processed 5200 ao basis integrals from 9 buffers. 7 -75.8248193602 0.5976288067D+00 largest error matrix element: -0.4629588899D+00 norm of error vector: 0.1549398641D+01 current occupation vector 3 1 1 0 3 1 1 0 processed 3047 ao basis integrals from 6 buffers. processed 3309 ao basis integrals from 6 buffers. processed 5200 ao basis integrals from 9 buffers. 8 -75.9479662049 0.3791019854D+00 largest error matrix element: 0.2902710138D+00 norm of error vector: 0.8891356865D+00 current occupation vector 3 1 1 0 3 1 1 0 processed 3047 ao basis integrals from 6 buffers. processed 3309 ao basis integrals from 6 buffers. processed 5200 ao basis integrals from 9 buffers. 9 -76.0140215754 0.1392321101D+00 largest error matrix element: -0.2234057622D-02 norm of error vector: 0.6775794394D-02 current occupation vector 3 1 1 0 3 1 1 0 processed 3047 ao basis integrals from 6 buffers. processed 3309 ao basis integrals from 6 buffers. processed 5200 ao basis integrals from 9 buffers. 10 -76.0140322266 0.2210723553D-02 largest error matrix element: -0.1171553310D-02 norm of error vector: 0.2829565861D-02 current occupation vector 3 1 1 0 3 1 1 0 processed 3047 ao basis integrals from 6 buffers. processed 3309 ao basis integrals from 6 buffers. processed 5200 ao basis integrals from 9 buffers. 11 -76.0140336354 0.9201005101D-03 largest error matrix element: 0.1229628668D-03 norm of error vector: 0.3347067228D-03 current occupation vector 3 1 1 0 3 1 1 0 processed 3047 ao basis integrals from 6 buffers. processed 3309 ao basis integrals from 6 buffers. processed 5200 ao basis integrals from 9 buffers. 12 -76.0140336700 0.1484209944D-03 largest error matrix element: -0.1795890669D-04 norm of error vector: 0.4462110904D-04 current occupation vector 3 1 1 0 3 1 1 0 processed 3047 ao basis integrals from 6 buffers. processed 3309 ao basis integrals from 6 buffers. processed 5200 ao basis integrals from 9 buffers. 13 -76.0140336704 0.1775702939D-04 largest error matrix element: -0.2595330195D-05 norm of error vector: 0.6794395801D-05 current occupation vector 3 1 1 0 3 1 1 0 processed 3047 ao basis integrals from 6 buffers. processed 3309 ao basis integrals from 6 buffers. processed 5200 ao basis integrals from 9 buffers. 14 -76.0140336704 0.2834613062D-05 largest error matrix element: 0.4919174048D-06 norm of error vector: 0.1200820547D-05 current occupation vector 3 1 1 0 3 1 1 0 processed 3047 ao basis integrals from 6 buffers. processed 3309 ao basis integrals from 6 buffers. processed 5200 ao basis integrals from 9 buffers. 15 -76.0140336704 0.5090196163D-06 largest error matrix element: -0.1046414915D-06 norm of error vector: 0.3226725529D-06 current occupation vector 3 1 1 0 3 1 1 0 processed 3047 ao basis integrals from 6 buffers. processed 3309 ao basis integrals from 6 buffers. processed 5200 ao basis integrals from 9 buffers. 16 -76.0140336704 0.1058168962D-06 largest error matrix element: -0.1852056564D-07 norm of error vector: 0.6326351222D-07 current occupation vector 3 1 1 0 3 1 1 0 processed 3047 ao basis integrals from 6 buffers. processed 3309 ao basis integrals from 6 buffers. processed 5200 ao basis integrals from 9 buffers. 17 -76.0140336704 0.3046561525D-07 largest error matrix element: 0.3313674457D-08 norm of error vector: 0.1112084703D-07 current occupation vector 3 1 1 0 3 1 1 0 processed 3047 ao basis integrals from 6 buffers. processed 3309 ao basis integrals from 6 buffers. processed 5200 ao basis integrals from 9 buffers. 18 -76.0140336704 0.3973364859D-08 largest error matrix element: 0.1719989852D-08 norm of error vector: 0.4889951495D-08 current occupation vector 3 1 1 0 3 1 1 0 processed 3047 ao basis integrals from 6 buffers. processed 3309 ao basis integrals from 6 buffers. processed 5200 ao basis integrals from 9 buffers. 19 -76.0140336704 0.1271665884D-08 largest error matrix element: -0.1768179329D-09 norm of error vector: 0.4669609579D-09 current occupation vector 3 1 1 0 3 1 1 0 processed 3047 ao basis integrals from 6 buffers. processed 3309 ao basis integrals from 6 buffers. processed 5200 ao basis integrals from 9 buffers. 20 -76.0140336704 0.1459490306D-09 largest error matrix element: -0.3273404858D-10 norm of error vector: 0.1115360551D-09 current occupation vector 3 1 1 0 3 1 1 0 processed 3047 ao basis integrals from 6 buffers. processed 3309 ao basis integrals from 6 buffers. processed 5200 ao basis integrals from 9 buffers. 21 -76.0140336704 0.4005862309D-10 largest error matrix element: 0.8876948226D-11 norm of error vector: 0.2183655271D-10 current occupation vector 3 1 1 0 3 1 1 0 processed 3047 ao basis integrals from 6 buffers. processed 3309 ao basis integrals from 6 buffers. processed 5200 ao basis integrals from 9 buffers. 22 -76.0140336704 0.9309553128D-11 largest error matrix element: 0.1755682737D-11 norm of error vector: 0.3504885387D-11 current occupation vector 3 1 1 0 3 1 1 0 processed 3047 ao basis integrals from 6 buffers. processed 3309 ao basis integrals from 6 buffers. processed 5200 ao basis integrals from 9 buffers. 23 -76.0140336704 0.1774913549D-11 largest error matrix element: -0.2255460021D-12 norm of error vector: 0.5591403284D-12 current occupation vector 3 1 1 0 3 1 1 0 SCF has converged. processed 3047 ao basis integrals from 6 buffers. processed 3309 ao basis integrals from 6 buffers. processed 5200 ao basis integrals from 9 buffers. E(SCF)= -76.0140336704 0.2496891582D-12 Eigenvector printing suppressed. @PUTMOS-I, Writing converged MOs to NEWMOS. @PUTMOS-I, Symmetry 1 Full 3 Partial 0 @PUTMOS-I, Symmetry 2 Full 1 Partial 0 @PUTMOS-I, Symmetry 3 Full 1 Partial 3 @PUTMOS-I, Symmetry 4 Full 0 Partial 2 @PUTMOS-I, NEWMOS already exists and will be deleted. @PRJDEN-I, Analyzing reference function density. Trace of projected alpha density matrix = 1.000000000 Alpha part of wavefunction is symmetric. ORBITAL EIGENVALUES (ALPHA) (1H = 27.2116089 eV) MO # E(hartree) E(eV) FULLSYM COMPSYM ---- -------------------- -------------------- ------- --------- 1 1 -20.5530485698 -559.2815191121 A1 A1 (1) 2 2 -1.3322077649 -36.2515166530 A1 A1 (1) 3 17 -0.6932441587 -18.8642889094 B2 B2 (3) 4 3 -0.5689870094 -15.4830519618 A1 A1 (1) 5 13 -0.4935260676 -13.4296383277 B1 B1 (2) +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ 6 4 0.1912234821 5.2034986059 A1 A1 (1) 7 18 0.2561883518 6.9712972316 B2 B2 (3) 8 19 0.7865600536 21.4035645451 B2 B2 (3) 9 5 0.8769109216 23.8621570264 A1 A1 (1) 10 6 1.1732396365 31.9257381192 A1 A1 (1) 11 14 1.2026431053 32.7258538119 B1 B1 (2) 12 20 1.2714944634 34.5994100398 B2 B2 (3) 13 7 1.5518931181 42.2295085647 A1 A1 (1) 14 24 1.6043800496 43.6577624167 A2 A2 (4) 15 15 1.7995639877 48.9690314002 B1 B1 (2) 16 8 2.0333525661 55.3307947576 A1 A1 (1) 17 21 2.0684246283 56.2851619979 B2 B2 (3) 18 22 2.5502605539 69.3966927510 B2 B2 (3) 19 9 2.6102322585 71.0286193207 A1 A1 (1) 20 16 3.3369744222 90.8044428431 B1 B1 (2) 21 25 3.3775260703 91.9079184304 A2 A2 (4) 22 10 3.5747683436 97.2751980254 A1 A1 (1) 23 11 3.9403975725 107.2245576002 A1 A1 (1) 24 23 4.2417531772 115.4249284530 B2 B2 (3) 25 12 26.0913435286 709.9874354302 A1 A1 (1) VSCF finished. @CHECKOUT-I, Total execution time : 0.0400 seconds. in runit xvscf 0 GETMEM: Allocated 24 MB of memory in. Full RHF integral transformation Transformation of IIII integrals : 1 pass through the AO integral file was required. 3047 AO integrals were read. 3548 MO integrals were written to HF2. Transformation of IIJJ integrals : 1 pass through the AO integral file was required. 3309 AO integrals were read. 3592 MO integrals were written to HF2. Transformation of IJIJ integrals : 1 pass through the AO integral file was required. 5200 AO integrals were read. 5593 MO integrals were written to HF2. Transformation of IJKL integrals : 1 pass through the AO integral file was required. 1891 AO integrals were read. 2016 MO integrals were written to HF2. Summary of active molecular orbitals: ------------------------------------------------------------------------ Index Eigenvalue Symmetry Index Eigenvalue Symmetry ------------------------------------------------------------------------ 1 -20.5530486 1 14 26.0913435 1 2 -1.3322078 1 15 1.2026431 2 3 -0.5689870 1 16 1.7995640 2 4 -0.4935261 2 17 3.3369744 2 5 -0.6932442 3 18 0.2561884 3 6 0.1912235 1 19 0.7865601 3 7 0.8769109 1 20 1.2714945 3 8 1.1732396 1 21 2.0684246 3 9 1.5518931 1 22 2.5502606 3 10 2.0333526 1 23 4.2417532 3 11 2.6102323 1 24 1.6043800 4 12 3.5747683 1 25 3.3775261 4 13 3.9403976 1 ------------------------------------------------------------------------ @CHECKOUT-I, Total execution time : 0.0100 seconds. in runit xvtran 0 GETMEM: Allocated 24 MB of memory in. Processing integrals for CCSD calculation. @GMOIAA-I, Processing MO integrals for spin case AA. @GMOIAA-I, Generation of integral list completed. TYPE NUMBER ---- -------- PPPP 6126 PPPH 5760 PPHH 1431 PHPH 933 PHHH 450 HHHH 49 TOTAL 14749 compressed abcd list will be used compressed abcd list will be used @FORMT2-I, Second-order MBPT correlation energies: ---------------------------------------------- E(SCF) = -76.014033670362 a.u. E2(AA) = -0.026022904711 a.u. E2(AB) = -0.165366618803 a.u. E2(TOT) = -0.217412428225 a.u. Total MBPT(2) energy = -76.231446098586 a.u. ---------------------------------------------- Largest T2 amplitudes for spin case AB: _ _ _ _ _ _ i j a b i j a b i j a b ----------------------------------------------------------------------------- [ 4 4 15 15]-0.04707 [ 3 3 8 8]-0.03220 [ 5 5 19 19]-0.03024 [ 4 3 15 8]-0.02923 [ 3 4 8 15]-0.02923 [ 5 5 18 18]-0.02711 [ 5 4 20 15]-0.02383 [ 4 5 15 20]-0.02383 [ 5 4 18 15]-0.02318 [ 4 5 15 18]-0.02318 [ 5 5 7 7]-0.02309 [ 5 5 20 20]-0.02213 [ 3 3 19 19]-0.02200 [ 5 3 18 8]-0.01873 [ 3 5 8 18]-0.01873 ----------------------------------------------------------------------------- Norm of T2AB vector ( 2762 symmetry allowed elements): 0.1942218400. ----------------------------------------------------------------------------- @CHECKOUT-I, Total execution time : 0.0100 seconds. in runit xintprc 0 GETMEM: Allocated 24 MB of memory in. CCSD energy will be calculated. Correlation energies computed from initial T amplitudes: Initial T amplitudes: Largest T2 amplitudes for spin case AB: _ _ _ _ _ _ i j a b i j a b i j a b ----------------------------------------------------------------------------- [ 4 4 15 15]-0.04707 [ 3 3 8 8]-0.03220 [ 5 5 19 19]-0.03024 [ 4 3 15 8]-0.02923 [ 3 4 8 15]-0.02923 [ 5 5 18 18]-0.02711 [ 5 4 20 15]-0.02383 [ 4 5 15 20]-0.02383 [ 5 4 18 15]-0.02318 [ 4 5 15 18]-0.02318 [ 5 5 7 7]-0.02309 [ 5 5 20 20]-0.02213 [ 3 3 19 19]-0.02200 [ 5 3 18 8]-0.01873 [ 3 5 8 18]-0.01873 ----------------------------------------------------------------------------- Norm of T2AB vector ( 2762 symmetry allowed elements): 0.1942218400. ----------------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0260229 a.u. The AB contribution to the correlation energy is: -0.1653666 a.u. The total correlation energy is -0.217412428225 a.u. W(mnij) AB contribution = 0.0285671099 a.u. W(abef) AB contribution = 0.0311518640 a.u. W(mbej) AB contribution = -0.0753462266 a.u. After 1 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0003462979 0.0058647426 5 22 T2 AA 0.0000207917 0.0034383828 5 4 18 15 T2 AB 0.0000084625-0.0036855286 5 5 19 19 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0239263 a.u. The AB contribution to the correlation energy is: -0.1748341 a.u. The total correlation energy is -0.222686651385 a.u. Convergence information after 1 iterations: Largest element of residual vector : 0.58647426E-02. Largest element of DIIS residual : 0.58647426E-02. W(mnij) AB contribution = 0.0325687971 a.u. W(abef) AB contribution = 0.0355670226 a.u. W(mbej) AB contribution = -0.0910043606 a.u. After 2 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000662107-0.0008754030 2 6 T2 AA 0.0000034499 0.0005356500 4 3 15 8 T2 AB 0.0000033202-0.0018435945 5 5 18 18 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0235399 a.u. The AB contribution to the correlation energy is: -0.1789475 a.u. The total correlation energy is -0.226027180233 a.u. Convergence information after 2 iterations: Largest element of residual vector : -0.18435945E-02. Largest element of DIIS residual : -0.21816267E-02. W(mnij) AB contribution = 0.0352841436 a.u. W(abef) AB contribution = 0.0384184474 a.u. W(mbej) AB contribution = -0.1000743009 a.u. After 3 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000328845 0.0008195456 3 6 T2 AA 0.0000015864 0.0002810417 5 4 18 15 T2 AB 0.0000007568-0.0003601678 5 5 19 18 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0232711 a.u. The AB contribution to the correlation energy is: -0.1803822 a.u. The total correlation energy is -0.226924379496 a.u. Convergence information after 3 iterations: Largest element of residual vector : 0.81954555E-03. Largest element of DIIS residual : 0.70429228E-03. W(mnij) AB contribution = 0.0358557280 a.u. W(abef) AB contribution = 0.0390115734 a.u. W(mbej) AB contribution = -0.1021941614 a.u. After 4 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000061720 0.0001612047 3 6 T2 AA 0.0000002374-0.0000360026 5 3 18 7 T2 AB 0.0000001798-0.0001324580 5 5 18 18 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0231929 a.u. The AB contribution to the correlation energy is: -0.1808160 a.u. The total correlation energy is -0.227201735937 a.u. Convergence information after 4 iterations: Largest element of residual vector : 0.16120468E-03. Largest element of DIIS residual : 0.93054115E-04. W(mnij) AB contribution = 0.0359253340 a.u. W(abef) AB contribution = 0.0390783854 a.u. W(mbej) AB contribution = -0.1024307392 a.u. After 5 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000033489 0.0001143824 3 6 T2 AA 0.0000000509-0.0000104713 5 3 18 7 T2 AB 0.0000000373 0.0000226461 5 5 6 6 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0231791 a.u. The AB contribution to the correlation energy is: -0.1808605 a.u. The total correlation energy is -0.227218612697 a.u. Convergence information after 5 iterations: Largest element of residual vector : 0.11438241E-03. Largest element of DIIS residual : 0.76978904E-04. Largest T1 amplitudes for spin case AA: i a i a i a ----------------------------------------------------------------------------- [ 5 22 ] 0.00711 [ 3 6 ] 0.00695 [ 5 18 ]-0.00584 [ 5 20 ] 0.00523 [ 3 11 ]-0.00478 [ 2 8 ]-0.00425 [ 2 6 ]-0.00373 [ 3 7 ] 0.00305 [ 4 16 ]-0.00298 [ 3 9 ] 0.00290 [ 2 11 ] 0.00283 [ 4 15 ]-0.00281 [ 2 10 ] 0.00236 [ 5 19 ]-0.00199 [ 2 13 ] 0.00087 ----------------------------------------------------------------------------- Norm of T1AA vector ( 36 symmetry allowed elements): 0.0164259202. ----------------------------------------------------------------------------- Largest T2 amplitudes for spin case AB: _ _ _ _ _ _ i j a b i j a b i j a b ----------------------------------------------------------------------------- [ 4 4 15 15]-0.05125 [ 5 5 19 19]-0.03624 [ 3 3 8 8]-0.03477 [ 5 5 18 18]-0.03041 [ 4 3 15 8]-0.02855 [ 3 4 8 15]-0.02855 [ 5 5 7 7]-0.02788 [ 3 3 19 19]-0.02597 [ 5 4 20 15]-0.02330 [ 4 5 15 20]-0.02330 [ 5 5 20 20]-0.02275 [ 5 4 18 15]-0.02180 [ 4 5 15 18]-0.02180 [ 5 3 7 19] 0.02158 [ 3 5 19 7] 0.02158 ----------------------------------------------------------------------------- Norm of T2AB vector ( 2762 symmetry allowed elements): 0.2164358043. ----------------------------------------------------------------------------- W(mnij) AB contribution = 0.0359352826 a.u. W(abef) AB contribution = 0.0390892923 a.u. W(mbej) AB contribution = -0.1024669296 a.u. After 6 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000011832 0.0000396343 3 6 T2 AA 0.0000000133-0.0000026555 5 3 18 7 T2 AB 0.0000000117 0.0000087946 5 5 6 6 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0231767 a.u. The AB contribution to the correlation energy is: -0.1808676 a.u. The total correlation energy is -0.227221032647 a.u. Convergence information after 6 iterations: Largest element of residual vector : 0.39634335E-04. Largest element of DIIS residual : 0.16852203E-04. W(mnij) AB contribution = 0.0359320051 a.u. W(abef) AB contribution = 0.0390861181 a.u. W(mbej) AB contribution = -0.1024558396 a.u. After 7 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000004349 0.0000149594 3 6 T2 AA 0.0000000049 0.0000010232 4 3 15 6 T2 AB 0.0000000026-0.0000016861 3 3 6 6 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0231772 a.u. The AB contribution to the correlation energy is: -0.1808661 a.u. The total correlation energy is -0.227220404818 a.u. Convergence information after 7 iterations: Largest element of residual vector : 0.14959436E-04. Largest element of DIIS residual : 0.39677776E-05. W(mnij) AB contribution = 0.0359327860 a.u. W(abef) AB contribution = 0.0390870273 a.u. W(mbej) AB contribution = -0.1024581945 a.u. After 8 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000632 0.0000021299 3 6 T2 AA 0.0000000019 0.0000004849 5 3 18 6 T2 AB 0.0000000011 0.0000010644 5 5 18 18 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0231772 a.u. The AB contribution to the correlation energy is: -0.1808662 a.u. The total correlation energy is -0.227220581516 a.u. Convergence information after 8 iterations: Largest element of residual vector : 0.21298623E-05. Largest element of DIIS residual : 0.72466377E-06. W(mnij) AB contribution = 0.0359324790 a.u. W(abef) AB contribution = 0.0390867055 a.u. W(mbej) AB contribution = -0.1024571382 a.u. After 9 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000115 0.0000003756 3 6 T2 AA 0.0000000005 0.0000001139 5 3 18 6 T2 AB 0.0000000003-0.0000002483 5 5 6 6 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0231772 a.u. The AB contribution to the correlation energy is: -0.1808661 a.u. The total correlation energy is -0.227220553554 a.u. Convergence information after 9 iterations: Largest element of residual vector : 0.37556637E-06. Largest element of DIIS residual : -0.15691910E-06. W(mnij) AB contribution = 0.0359324595 a.u. W(abef) AB contribution = 0.0390866839 a.u. W(mbej) AB contribution = -0.1024570352 a.u. After 10 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000024 0.0000000688 3 6 T2 AA 0.0000000001 0.0000000248 5 3 19 6 T2 AB 0.0000000001 0.0000000517 5 5 18 18 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0231772 a.u. The AB contribution to the correlation energy is: -0.1808660 a.u. The total correlation energy is -0.227220530133 a.u. Convergence information after 10 iterations: Largest element of residual vector : 0.68842313E-07. Largest element of DIIS residual : -0.49716247E-07. Largest T1 amplitudes for spin case AA: i a i a i a ----------------------------------------------------------------------------- [ 5 22 ] 0.00711 [ 3 6 ] 0.00704 [ 5 18 ]-0.00582 [ 5 20 ] 0.00523 [ 3 11 ]-0.00478 [ 2 8 ]-0.00425 [ 2 6 ]-0.00371 [ 3 7 ] 0.00307 [ 4 16 ]-0.00297 [ 3 9 ] 0.00290 [ 2 11 ] 0.00283 [ 4 15 ]-0.00281 [ 2 10 ] 0.00236 [ 5 19 ]-0.00198 [ 2 13 ] 0.00087 ----------------------------------------------------------------------------- Norm of T1AA vector ( 36 symmetry allowed elements): 0.0164599813. ----------------------------------------------------------------------------- Largest T2 amplitudes for spin case AB: _ _ _ _ _ _ i j a b i j a b i j a b ----------------------------------------------------------------------------- [ 4 4 15 15]-0.05124 [ 5 5 19 19]-0.03624 [ 3 3 8 8]-0.03476 [ 5 5 18 18]-0.03041 [ 4 3 15 8]-0.02854 [ 3 4 8 15]-0.02854 [ 5 5 7 7]-0.02787 [ 3 3 19 19]-0.02598 [ 5 4 20 15]-0.02330 [ 4 5 15 20]-0.02330 [ 5 5 20 20]-0.02275 [ 5 4 18 15]-0.02180 [ 4 5 15 18]-0.02180 [ 5 3 7 19] 0.02158 [ 3 5 19 7] 0.02158 ----------------------------------------------------------------------------- Norm of T2AB vector ( 2762 symmetry allowed elements): 0.2164285763. ----------------------------------------------------------------------------- W(mnij) AB contribution = 0.0359324357 a.u. W(abef) AB contribution = 0.0390866603 a.u. W(mbej) AB contribution = -0.1024569582 a.u. After 11 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000005-0.0000000113 3 6 T2 AA 0.0000000000 0.0000000033 5 3 18 6 T2 AB 0.0000000000-0.0000000103 3 3 18 18 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0231773 a.u. The AB contribution to the correlation energy is: -0.1808660 a.u. The total correlation energy is -0.227220525378 a.u. Convergence information after 11 iterations: Largest element of residual vector : -0.11270484E-07. Largest element of DIIS residual : -0.92106321E-08. W(mnij) AB contribution = 0.0359324362 a.u. W(abef) AB contribution = 0.0390866608 a.u. W(mbej) AB contribution = -0.1024569583 a.u. After 12 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000002 0.0000000037 3 6 T2 AA 0.0000000000 0.0000000007 5 3 18 6 T2 AB 0.0000000000 0.0000000030 3 3 6 6 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0231773 a.u. The AB contribution to the correlation energy is: -0.1808660 a.u. The total correlation energy is -0.227220524641 a.u. Convergence information after 12 iterations: Largest element of residual vector : 0.36652784E-08. Largest element of DIIS residual : 0.24246801E-08. W(mnij) AB contribution = 0.0359324357 a.u. W(abef) AB contribution = 0.0390866603 a.u. W(mbej) AB contribution = -0.1024569564 a.u. After 13 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000000 0.0000000007 3 6 T2 AA 0.0000000000 0.0000000001 3 2 8 6 T2 AB 0.0000000000-0.0000000006 3 3 18 18 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0231773 a.u. The AB contribution to the correlation energy is: -0.1808660 a.u. The total correlation energy is -0.227220524516 a.u. Convergence information after 13 iterations: Largest element of residual vector : 0.67844212E-09. Largest element of DIIS residual : -0.40257112E-09. W(mnij) AB contribution = 0.0359324357 a.u. W(abef) AB contribution = 0.0390866603 a.u. W(mbej) AB contribution = -0.1024569565 a.u. After 14 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000000 0.0000000006 3 6 T2 AA 0.0000000000 0.0000000000 5 2 19 6 T2 AB 0.0000000000 0.0000000001 5 5 6 6 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0231773 a.u. The AB contribution to the correlation energy is: -0.1808660 a.u. The total correlation energy is -0.227220524547 a.u. Convergence information after 14 iterations: Largest element of residual vector : 0.56308886E-09. Largest element of DIIS residual : 0.35254867E-09. W(mnij) AB contribution = 0.0359324357 a.u. W(abef) AB contribution = 0.0390866604 a.u. W(mbej) AB contribution = -0.1024569566 a.u. After 15 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000000 0.0000000002 3 6 T2 AA 0.0000000000 0.0000000000 5 3 18 7 T2 AB 0.0000000000 0.0000000000 3 5 18 6 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0231773 a.u. The AB contribution to the correlation energy is: -0.1808660 a.u. The total correlation energy is -0.227220524553 a.u. Convergence information after 15 iterations: Largest element of residual vector : 0.16004899E-09. Largest element of DIIS residual : 0.49924489E-10. Largest T1 amplitudes for spin case AA: i a i a i a ----------------------------------------------------------------------------- [ 5 22 ] 0.00711 [ 3 6 ] 0.00704 [ 5 18 ]-0.00582 [ 5 20 ] 0.00523 [ 3 11 ]-0.00478 [ 2 8 ]-0.00425 [ 2 6 ]-0.00371 [ 3 7 ] 0.00307 [ 4 16 ]-0.00297 [ 3 9 ] 0.00290 [ 2 11 ] 0.00283 [ 4 15 ]-0.00281 [ 2 10 ] 0.00236 [ 5 19 ]-0.00198 [ 2 13 ] 0.00087 ----------------------------------------------------------------------------- Norm of T1AA vector ( 36 symmetry allowed elements): 0.0164599710. ----------------------------------------------------------------------------- Largest T2 amplitudes for spin case AB: _ _ _ _ _ _ i j a b i j a b i j a b ----------------------------------------------------------------------------- [ 4 4 15 15]-0.05124 [ 5 5 19 19]-0.03624 [ 3 3 8 8]-0.03476 [ 5 5 18 18]-0.03041 [ 4 3 15 8]-0.02854 [ 3 4 8 15]-0.02854 [ 5 5 7 7]-0.02787 [ 3 3 19 19]-0.02598 [ 5 4 20 15]-0.02330 [ 4 5 15 20]-0.02330 [ 5 5 20 20]-0.02275 [ 5 4 18 15]-0.02180 [ 4 5 15 18]-0.02180 [ 5 3 7 19] 0.02158 [ 3 5 19 7] 0.02158 ----------------------------------------------------------------------------- Norm of T2AB vector ( 2762 symmetry allowed elements): 0.2164285760. ----------------------------------------------------------------------------- W(mnij) AB contribution = 0.0359324357 a.u. W(abef) AB contribution = 0.0390866604 a.u. W(mbej) AB contribution = -0.1024569566 a.u. After 16 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000000 0.0000000000 3 6 T2 AA 0.0000000000 0.0000000000 5 4 18 15 T2 AB 0.0000000000 0.0000000000 5 3 6 18 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0231773 a.u. The AB contribution to the correlation energy is: -0.1808660 a.u. The total correlation energy is -0.227220524561 a.u. Convergence information after 16 iterations: Largest element of residual vector : 0.43470953E-10. Largest element of DIIS residual : 0.15275618E-10. W(mnij) AB contribution = 0.0359324357 a.u. W(abef) AB contribution = 0.0390866604 a.u. W(mbej) AB contribution = -0.1024569567 a.u. After 17 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000000 0.0000000000 3 6 T2 AA 0.0000000000 0.0000000000 5 4 18 15 T2 AB 0.0000000000 0.0000000000 5 5 6 6 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0231773 a.u. The AB contribution to the correlation energy is: -0.1808660 a.u. The total correlation energy is -0.227220524563 a.u. Convergence information after 17 iterations: Largest element of residual vector : 0.63613437E-11. Largest element of DIIS residual : 0.26849152E-11. W(mnij) AB contribution = 0.0359324357 a.u. W(abef) AB contribution = 0.0390866604 a.u. W(mbej) AB contribution = -0.1024569567 a.u. After 18 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000000 0.0000000000 5 18 T2 AA 0.0000000000 0.0000000000 5 3 19 6 T2 AB 0.0000000000 0.0000000000 5 5 6 6 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0231773 a.u. The AB contribution to the correlation energy is: -0.1808660 a.u. The total correlation energy is -0.227220524564 a.u. Convergence information after 18 iterations: Largest element of residual vector : 0.13630702E-11. Largest element of DIIS residual : -0.83913013E-12. W(mnij) AB contribution = 0.0359324357 a.u. W(abef) AB contribution = 0.0390866604 a.u. W(mbej) AB contribution = -0.1024569567 a.u. After 19 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000000 0.0000000000 3 6 T2 AA 0.0000000000 0.0000000000 5 3 18 6 T2 AB 0.0000000000 0.0000000000 3 3 6 6 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0231773 a.u. The AB contribution to the correlation energy is: -0.1808660 a.u. The total correlation energy is -0.227220524564 a.u. Convergence information after 19 iterations: Largest element of residual vector : 0.57487088E-12. Largest element of DIIS residual : 0.36768927E-12. Amplitude equations converged in 19iterations. The AA contribution to the correlation energy is: -0.0231773 a.u. The AB contribution to the correlation energy is: -0.1808660 a.u. The total correlation energy is -0.227220524564 a.u. The CC iterations have converged. Summary of iterative solution of CC equations ----------------------------------------------------------- Correlation Total Iteration Energy Energy ----------------------------------------------------------- 0 -0.217412428225 -76.231446098586 DIIS 1 -0.222686651385 -76.236720321747 DIIS 2 -0.226027180233 -76.240060850595 DIIS 3 -0.226924379496 -76.240958049857 DIIS 4 -0.227201735937 -76.241235406299 DIIS 5 -0.227218612697 -76.241252283059 DIIS 6 -0.227221032647 -76.241254703009 DIIS 7 -0.227220404818 -76.241254075180 DIIS 8 -0.227220581516 -76.241254251878 DIIS 9 -0.227220553554 -76.241254223916 DIIS 10 -0.227220530133 -76.241254200494 DIIS 11 -0.227220525378 -76.241254195740 DIIS 12 -0.227220524641 -76.241254195003 DIIS 13 -0.227220524516 -76.241254194878 DIIS 14 -0.227220524547 -76.241254194908 DIIS 15 -0.227220524553 -76.241254194914 DIIS 16 -0.227220524561 -76.241254194923 DIIS 17 -0.227220524563 -76.241254194925 DIIS 18 -0.227220524564 -76.241254194925 DIIS 19 -0.227220524564 -76.241254194925 DIIS ----------------------------------------------------------- A miracle has come to pass. The CC iterations have converged. @CHECKOUT-I, Total execution time : 0.1400 seconds. in runit xvcc 0 GETMEM: Allocated 24 MB of memory in. there are 1 more gradients @CHECKOUT-I, Total execution time : 0.0000 seconds. in runit xsymcor 0 JODA beginning optimization cycle # 6. 1 O 8 15.99491 2 H 1 1.00783 3 H 1 1.00783 Rotational constants (in cm-1): 9.4149831589 14.7344337978 26.0787166721 Rotational constants (in MHz): 282254.1338669178 441727.2744322208 781820.3667921463 @SYMMETRY-I, Point group has changed to C2v . There are 25 basis functions. in runit xjoda 0 One- and two-electron integrals over symmetry-adapted AOs are calculated. Spherical harmonics are used. Integrals less than 0.10E-13 are neglected. Basis function not normalized: Center (as ordered in MOL file): 1 Angular Momentum type : s Offset within angular momentum : 1 : 1.2653122098 Basis function not normalized: Center (as ordered in MOL file): 1 Angular Momentum type : p Offset within angular momentum : 1 : 1.4399227038 Basis function not normalized: Center (as ordered in MOL file): 2 Angular Momentum type : s Offset within angular momentum : 1 : 1.7013118403 Nuclear repulsion energy : 9.1369481471 a.u. required memory for a1 array 4002504 words required memory for a2 array 2008856 words GETMEM: Allocated 30 MB of memory in. @MOLECU-I, One electron integrals required 0.01000 seconds. @TWOEL-I, 3047 integrals of symmetry type I I I I @TWOEL-I, 5200 integrals of symmetry type I J I J @TWOEL-I, 3309 integrals of symmetry type I I J J @TWOEL-I, 1891 integrals of symmetry type I J K L @TWOEL-I, Total number of 2-e integrals 13447. @MOLECU-I, Two electron integrals required 0.06000 seconds. @CHECKOUT-I, Total execution time : 0.0800 seconds. in runit xvmol 0 GETMEM: Allocated 24 MB of memory in. @CHECKOUT-I, Total execution time : 0.0100 seconds. in runit xvmol2ja 0 There are 25 functions in the AO basis. There are 4 irreducible representations. Irrep # of functions 1 12 2 4 3 7 4 2 Parameters for SCF calculation: SCF reference function: RHF Maximum number of iterations: 150 Full symmetry point group: C2v Computational point group: C2v Initial density matrix: MOREAD SCF convergence tolerance: 10**(-12) DIIS convergence acceleration: ON Latest start for DIIS: 8 DIIS order: 6 Memory information: 73338 words required. Fock matrices are constructed from AO integral file. GETMEM: Allocated 0 MB of memory in. Initialization and symmetry analysis required 0.000 seconds. @INITGES-I, Occupancies from core Hamiltonian: Alpha population by irrep: 3 1 1 0 Beta population by irrep: 3 1 1 0 -------------------------------------------------------------------- Iteration Total Energy Largest Density Difference -------------------------------------------------------------------- processed 3047 ao basis integrals from 6 buffers. processed 3309 ao basis integrals from 6 buffers. processed 5200 ao basis integrals from 9 buffers. 0 9.1369481471 0.0000000000D+00 current occupation vector 3 1 1 0 3 1 1 0 processed 3047 ao basis integrals from 6 buffers. processed 3309 ao basis integrals from 6 buffers. processed 5200 ao basis integrals from 9 buffers. 1 -67.9451097757 0.2682524873D+01 largest error matrix element: -0.3960283672D+01 norm of error vector: 0.1041034324D+02 current occupation vector 3 1 1 0 3 1 1 0 processed 3047 ao basis integrals from 6 buffers. processed 3309 ao basis integrals from 6 buffers. processed 5200 ao basis integrals from 9 buffers. 2 -69.7212086582 0.5496113509D+01 largest error matrix element: -0.1523106322D+01 norm of error vector: 0.5262307702D+01 current occupation vector 3 0 2 0 3 0 2 0 processed 3047 ao basis integrals from 6 buffers. processed 3309 ao basis integrals from 6 buffers. processed 5200 ao basis integrals from 9 buffers. 3 -73.1531579913 0.5491388762D+01 largest error matrix element: -0.1421887095D+01 norm of error vector: 0.5241913355D+01 current occupation vector 3 1 1 0 3 1 1 0 processed 3047 ao basis integrals from 6 buffers. processed 3309 ao basis integrals from 6 buffers. processed 5200 ao basis integrals from 9 buffers. 4 -73.3608780492 0.3012569856D+01 largest error matrix element: 0.1135472369D+01 norm of error vector: 0.3965578800D+01 current occupation vector 4 0 1 0 4 0 1 0 processed 3047 ao basis integrals from 6 buffers. processed 3309 ao basis integrals from 6 buffers. processed 5200 ao basis integrals from 9 buffers. 5 -74.6226433983 0.2899813349D+01 largest error matrix element: -0.1150495606D+01 norm of error vector: 0.3909848305D+01 current occupation vector 3 1 1 0 3 1 1 0 processed 3047 ao basis integrals from 6 buffers. processed 3309 ao basis integrals from 6 buffers. processed 5200 ao basis integrals from 9 buffers. 6 -75.4809089463 0.1094839529D+01 largest error matrix element: -0.7925027268D+00 norm of error vector: 0.2419619604D+01 current occupation vector 3 1 1 0 3 1 1 0 processed 3047 ao basis integrals from 6 buffers. processed 3309 ao basis integrals from 6 buffers. processed 5200 ao basis integrals from 9 buffers. 7 -75.8229750099 0.5993725932D+00 largest error matrix element: 0.4651145547D+00 norm of error vector: 0.1556026634D+01 current occupation vector 3 1 1 0 3 1 1 0 processed 3047 ao basis integrals from 6 buffers. processed 3309 ao basis integrals from 6 buffers. processed 5200 ao basis integrals from 9 buffers. 8 -75.9470828491 0.3808053979D+00 largest error matrix element: 0.2921396203D+00 norm of error vector: 0.8941063993D+00 current occupation vector 3 1 1 0 3 1 1 0 processed 3047 ao basis integrals from 6 buffers. processed 3309 ao basis integrals from 6 buffers. processed 5200 ao basis integrals from 9 buffers. 9 -76.0139380071 0.1400025502D+00 largest error matrix element: -0.2271415844D-02 norm of error vector: 0.6882767156D-02 current occupation vector 3 1 1 0 3 1 1 0 processed 3047 ao basis integrals from 6 buffers. processed 3309 ao basis integrals from 6 buffers. processed 5200 ao basis integrals from 9 buffers. 10 -76.0139490337 0.2243902141D-02 largest error matrix element: 0.1188964027D-02 norm of error vector: 0.2866017852D-02 current occupation vector 3 1 1 0 3 1 1 0 processed 3047 ao basis integrals from 6 buffers. processed 3309 ao basis integrals from 6 buffers. processed 5200 ao basis integrals from 9 buffers. 11 -76.0139504858 0.9353314082D-03 largest error matrix element: 0.1257511679D-03 norm of error vector: 0.3411827280D-03 current occupation vector 3 1 1 0 3 1 1 0 processed 3047 ao basis integrals from 6 buffers. processed 3309 ao basis integrals from 6 buffers. processed 5200 ao basis integrals from 9 buffers. 12 -76.0139505219 0.1517252689D-03 largest error matrix element: -0.1840086094D-04 norm of error vector: 0.4552027325D-04 current occupation vector 3 1 1 0 3 1 1 0 processed 3047 ao basis integrals from 6 buffers. processed 3309 ao basis integrals from 6 buffers. processed 5200 ao basis integrals from 9 buffers. 13 -76.0139505223 0.1820360726D-04 largest error matrix element: -0.2645376555D-05 norm of error vector: 0.6957895645D-05 current occupation vector 3 1 1 0 3 1 1 0 processed 3047 ao basis integrals from 6 buffers. processed 3309 ao basis integrals from 6 buffers. processed 5200 ao basis integrals from 9 buffers. 14 -76.0139505223 0.2914210082D-05 largest error matrix element: -0.5187542347D-06 norm of error vector: 0.1260148936D-05 current occupation vector 3 1 1 0 3 1 1 0 processed 3047 ao basis integrals from 6 buffers. processed 3309 ao basis integrals from 6 buffers. processed 5200 ao basis integrals from 9 buffers. 15 -76.0139505223 0.5390085021D-06 largest error matrix element: -0.1090184177D-06 norm of error vector: 0.3378983863D-06 current occupation vector 3 1 1 0 3 1 1 0 processed 3047 ao basis integrals from 6 buffers. processed 3309 ao basis integrals from 6 buffers. processed 5200 ao basis integrals from 9 buffers. 16 -76.0139505223 0.1106648090D-06 largest error matrix element: -0.1896394666D-07 norm of error vector: 0.6569368948D-07 current occupation vector 3 1 1 0 3 1 1 0 processed 3047 ao basis integrals from 6 buffers. processed 3309 ao basis integrals from 6 buffers. processed 5200 ao basis integrals from 9 buffers. 17 -76.0139505223 0.3135272286D-07 largest error matrix element: 0.3391606758D-08 norm of error vector: 0.1152828350D-07 current occupation vector 3 1 1 0 3 1 1 0 processed 3047 ao basis integrals from 6 buffers. processed 3309 ao basis integrals from 6 buffers. processed 5200 ao basis integrals from 9 buffers. 18 -76.0139505223 0.4287899924D-08 largest error matrix element: -0.1761872631D-08 norm of error vector: 0.5035805617D-08 current occupation vector 3 1 1 0 3 1 1 0 processed 3047 ao basis integrals from 6 buffers. processed 3309 ao basis integrals from 6 buffers. processed 5200 ao basis integrals from 9 buffers. 19 -76.0139505223 0.1301706409D-08 largest error matrix element: 0.1791900502D-09 norm of error vector: 0.4766006627D-09 current occupation vector 3 1 1 0 3 1 1 0 processed 3047 ao basis integrals from 6 buffers. processed 3309 ao basis integrals from 6 buffers. processed 5200 ao basis integrals from 9 buffers. 20 -76.0139505223 0.1499287361D-09 largest error matrix element: 0.3383430502D-10 norm of error vector: 0.1149830672D-09 current occupation vector 3 1 1 0 3 1 1 0 processed 3047 ao basis integrals from 6 buffers. processed 3309 ao basis integrals from 6 buffers. processed 5200 ao basis integrals from 9 buffers. 21 -76.0139505223 0.4124200981D-10 largest error matrix element: 0.8981123888D-11 norm of error vector: 0.2210921247D-10 current occupation vector 3 1 1 0 3 1 1 0 processed 3047 ao basis integrals from 6 buffers. processed 3309 ao basis integrals from 6 buffers. processed 5200 ao basis integrals from 9 buffers. 22 -76.0139505223 0.9501066600D-11 largest error matrix element: -0.1808377062D-11 norm of error vector: 0.3595303074D-11 current occupation vector 3 1 1 0 3 1 1 0 processed 3047 ao basis integrals from 6 buffers. processed 3309 ao basis integrals from 6 buffers. processed 5200 ao basis integrals from 9 buffers. 23 -76.0139505223 0.1824651541D-11 largest error matrix element: -0.2432759707D-12 norm of error vector: 0.5854601250D-12 current occupation vector 3 1 1 0 3 1 1 0 SCF has converged. processed 3047 ao basis integrals from 6 buffers. processed 3309 ao basis integrals from 6 buffers. processed 5200 ao basis integrals from 9 buffers. E(SCF)= -76.0139505223 0.2625677453D-12 Eigenvector printing suppressed. @PUTMOS-I, Writing converged MOs to NEWMOS. @PUTMOS-I, Symmetry 1 Full 3 Partial 0 @PUTMOS-I, Symmetry 2 Full 1 Partial 0 @PUTMOS-I, Symmetry 3 Full 1 Partial 3 @PUTMOS-I, Symmetry 4 Full 0 Partial 2 @PUTMOS-I, NEWMOS already exists and will be deleted. @PRJDEN-I, Analyzing reference function density. Trace of projected alpha density matrix = 1.000000000 Alpha part of wavefunction is symmetric. ORBITAL EIGENVALUES (ALPHA) (1H = 27.2116089 eV) MO # E(hartree) E(eV) FULLSYM COMPSYM ---- -------------------- -------------------- ------- --------- 1 1 -20.5532186662 -559.2861477086 A1 A1 (1) 2 2 -1.3313590557 -36.2284219124 A1 A1 (1) 3 17 -0.6927438841 -18.8506756329 B2 B2 (3) 4 3 -0.5684307676 -15.4679157275 A1 A1 (1) 5 13 -0.4933712124 -13.4254244688 B1 B1 (2) +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ 6 4 0.1909969429 5.1973341087 A1 A1 (1) 7 18 0.2559490578 6.9647856545 B2 B2 (3) 8 19 0.7859833947 21.3878727271 B2 B2 (3) 9 5 0.8748006526 23.8047332132 A1 A1 (1) 10 6 1.1733569521 31.9289304638 A1 A1 (1) 11 14 1.2026793441 32.7268399279 B1 B1 (2) 12 20 1.2714787946 34.5989836663 B2 B2 (3) 13 7 1.5536482841 42.2772694533 A1 A1 (1) 14 24 1.6035572187 43.6353718617 A2 A2 (4) 15 15 1.8000937497 48.9834470759 B1 B1 (2) 16 8 2.0339752424 55.3477387808 A1 A1 (1) 17 21 2.0657761698 56.2130931801 B2 B2 (3) 18 22 2.5469581301 69.3068284864 B2 B2 (3) 19 9 2.6063730382 70.9236037294 A1 A1 (1) 20 16 3.3348243380 90.7459355929 B1 B1 (2) 21 25 3.3765616272 91.8816743808 A2 A2 (4) 22 10 3.5722007384 97.2053293582 A1 A1 (1) 23 11 3.9396588921 107.2044569202 A1 A1 (1) 24 23 4.2392769659 115.3575467574 B2 B2 (3) 25 12 26.0897204908 709.9432699587 A1 A1 (1) VSCF finished. @CHECKOUT-I, Total execution time : 0.0300 seconds. in runit xvscf 0 GETMEM: Allocated 24 MB of memory in. Full RHF integral transformation Transformation of IIII integrals : 1 pass through the AO integral file was required. 3047 AO integrals were read. 3548 MO integrals were written to HF2. Transformation of IIJJ integrals : 1 pass through the AO integral file was required. 3309 AO integrals were read. 3592 MO integrals were written to HF2. Transformation of IJIJ integrals : 1 pass through the AO integral file was required. 5200 AO integrals were read. 5593 MO integrals were written to HF2. Transformation of IJKL integrals : 1 pass through the AO integral file was required. 1891 AO integrals were read. 2016 MO integrals were written to HF2. Summary of active molecular orbitals: ------------------------------------------------------------------------ Index Eigenvalue Symmetry Index Eigenvalue Symmetry ------------------------------------------------------------------------ 1 -20.5532187 1 14 26.0897205 1 2 -1.3313591 1 15 1.2026793 2 3 -0.5684308 1 16 1.8000937 2 4 -0.4933712 2 17 3.3348243 2 5 -0.6927439 3 18 0.2559491 3 6 0.1909969 1 19 0.7859834 3 7 0.8748007 1 20 1.2714788 3 8 1.1733570 1 21 2.0657762 3 9 1.5536483 1 22 2.5469581 3 10 2.0339752 1 23 4.2392770 3 11 2.6063730 1 24 1.6035572 4 12 3.5722007 1 25 3.3765616 4 13 3.9396589 1 ------------------------------------------------------------------------ @CHECKOUT-I, Total execution time : 0.0200 seconds. in runit xvtran 0 GETMEM: Allocated 24 MB of memory in. Processing integrals for CCSD calculation. @GMOIAA-I, Processing MO integrals for spin case AA. @GMOIAA-I, Generation of integral list completed. TYPE NUMBER ---- -------- PPPP 6126 PPPH 5760 PPHH 1431 PHPH 933 PHHH 450 HHHH 49 TOTAL 14749 compressed abcd list will be used compressed abcd list will be used @FORMT2-I, Second-order MBPT correlation energies: ---------------------------------------------- E(SCF) = -76.013950522310 a.u. E2(AA) = -0.026027974222 a.u. E2(AB) = -0.165437512893 a.u. E2(TOT) = -0.217493461336 a.u. Total MBPT(2) energy = -76.231443983646 a.u. ---------------------------------------------- Largest T2 amplitudes for spin case AB: _ _ _ _ _ _ i j a b i j a b i j a b ----------------------------------------------------------------------------- [ 4 4 15 15]-0.04709 [ 3 3 8 8]-0.03229 [ 5 5 19 19]-0.03025 [ 4 3 15 8]-0.02928 [ 3 4 8 15]-0.02928 [ 5 5 18 18]-0.02721 [ 5 4 20 15]-0.02382 [ 4 5 15 20]-0.02382 [ 5 4 18 15]-0.02322 [ 4 5 15 18]-0.02322 [ 5 5 7 7]-0.02317 [ 5 5 20 20]-0.02212 [ 3 3 19 19]-0.02199 [ 5 3 18 8]-0.01880 [ 3 5 8 18]-0.01880 ----------------------------------------------------------------------------- Norm of T2AB vector ( 2762 symmetry allowed elements): 0.1943761682. ----------------------------------------------------------------------------- @CHECKOUT-I, Total execution time : 0.0100 seconds. in runit xintprc 0 GETMEM: Allocated 24 MB of memory in. CCSD energy will be calculated. Correlation energies computed from initial T amplitudes: Initial T amplitudes: Largest T2 amplitudes for spin case AB: _ _ _ _ _ _ i j a b i j a b i j a b ----------------------------------------------------------------------------- [ 4 4 15 15]-0.04709 [ 3 3 8 8]-0.03229 [ 5 5 19 19]-0.03025 [ 4 3 15 8]-0.02928 [ 3 4 8 15]-0.02928 [ 5 5 18 18]-0.02721 [ 5 4 20 15]-0.02382 [ 4 5 15 20]-0.02382 [ 5 4 18 15]-0.02322 [ 4 5 15 18]-0.02322 [ 5 5 7 7]-0.02317 [ 5 5 20 20]-0.02212 [ 3 3 19 19]-0.02199 [ 5 3 18 8]-0.01880 [ 3 5 8 18]-0.01880 ----------------------------------------------------------------------------- Norm of T2AB vector ( 2762 symmetry allowed elements): 0.1943761682. ----------------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0260280 a.u. The AB contribution to the correlation energy is: -0.1654375 a.u. The total correlation energy is -0.217493461336 a.u. W(mnij) AB contribution = 0.0285974578 a.u. W(abef) AB contribution = 0.0311958108 a.u. W(mbej) AB contribution = -0.0754339673 a.u. After 1 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0003472397 0.0058790325 5 22 T2 AA 0.0000208469 0.0034503598 5 4 18 15 T2 AB 0.0000084800-0.0036873192 5 5 19 19 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0239251 a.u. The AB contribution to the correlation energy is: -0.1749040 a.u. The total correlation energy is -0.222754214236 a.u. Convergence information after 1 iterations: Largest element of residual vector : 0.58790325E-02. Largest element of DIIS residual : 0.58790325E-02. W(mnij) AB contribution = 0.0326046133 a.u. W(abef) AB contribution = 0.0356185083 a.u. W(mbej) AB contribution = -0.0911225070 a.u. After 2 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000665247-0.0008750351 2 6 T2 AA 0.0000034553 0.0005363263 4 3 15 8 T2 AB 0.0000033321-0.0018517636 5 5 18 18 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0235384 a.u. The AB contribution to the correlation energy is: -0.1790283 a.u. The total correlation energy is -0.226105164691 a.u. Convergence information after 2 iterations: Largest element of residual vector : -0.18517636E-02. Largest element of DIIS residual : -0.21901245E-02. W(mnij) AB contribution = 0.0353307367 a.u. W(abef) AB contribution = 0.0384823471 a.u. W(mbej) AB contribution = -0.1002299575 a.u. After 3 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000331108 0.0008284916 3 6 T2 AA 0.0000015935 0.0002822252 5 4 18 15 T2 AB 0.0000007608-0.0003621386 5 5 19 18 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0232689 a.u. The AB contribution to the correlation energy is: -0.1804677 a.u. The total correlation energy is -0.227005456211 a.u. Convergence information after 3 iterations: Largest element of residual vector : 0.82849155E-03. Largest element of DIIS residual : 0.71175282E-03. W(mnij) AB contribution = 0.0359063495 a.u. W(abef) AB contribution = 0.0390799112 a.u. W(mbej) AB contribution = -0.1023650932 a.u. After 4 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000062561 0.0001642253 3 6 T2 AA 0.0000002385-0.0000362441 5 3 18 7 T2 AB 0.0000001809-0.0001329316 5 5 18 18 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0231903 a.u. The AB contribution to the correlation energy is: -0.1809042 a.u. The total correlation energy is -0.227284749387 a.u. Convergence information after 4 iterations: Largest element of residual vector : 0.16422528E-03. Largest element of DIIS residual : 0.94723250E-04. W(mnij) AB contribution = 0.0359764676 a.u. W(abef) AB contribution = 0.0391472823 a.u. W(mbej) AB contribution = -0.1026034997 a.u. After 5 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000034012 0.0001161797 3 6 T2 AA 0.0000000512-0.0000105414 5 3 18 7 T2 AB 0.0000000377 0.0000229754 5 5 6 6 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0231764 a.u. The AB contribution to the correlation energy is: -0.1809489 a.u. The total correlation energy is -0.227301752740 a.u. Convergence information after 5 iterations: Largest element of residual vector : 0.11617965E-03. Largest element of DIIS residual : 0.78034813E-04. Largest T1 amplitudes for spin case AA: i a i a i a ----------------------------------------------------------------------------- [ 5 22 ] 0.00713 [ 3 6 ] 0.00701 [ 5 18 ]-0.00582 [ 5 20 ] 0.00526 [ 3 11 ]-0.00479 [ 2 8 ]-0.00427 [ 2 6 ]-0.00372 [ 3 7 ] 0.00307 [ 4 16 ]-0.00298 [ 3 9 ] 0.00290 [ 2 11 ] 0.00283 [ 4 15 ]-0.00282 [ 2 10 ] 0.00237 [ 5 19 ]-0.00199 [ 2 13 ] 0.00086 ----------------------------------------------------------------------------- Norm of T1AA vector ( 36 symmetry allowed elements): 0.0164848978. ----------------------------------------------------------------------------- Largest T2 amplitudes for spin case AB: _ _ _ _ _ _ i j a b i j a b i j a b ----------------------------------------------------------------------------- [ 4 4 15 15]-0.05125 [ 5 5 19 19]-0.03627 [ 3 3 8 8]-0.03485 [ 5 5 18 18]-0.03053 [ 4 3 15 8]-0.02859 [ 3 4 8 15]-0.02859 [ 5 5 7 7]-0.02797 [ 3 3 19 19]-0.02597 [ 5 4 20 15]-0.02329 [ 4 5 15 20]-0.02329 [ 5 5 20 20]-0.02273 [ 5 4 18 15]-0.02183 [ 4 5 15 18]-0.02183 [ 5 3 7 19] 0.02163 [ 3 5 19 7] 0.02163 ----------------------------------------------------------------------------- Norm of T2AB vector ( 2762 symmetry allowed elements): 0.2166488881. ----------------------------------------------------------------------------- W(mnij) AB contribution = 0.0359864772 a.u. W(abef) AB contribution = 0.0391582725 a.u. W(mbej) AB contribution = -0.1026399394 a.u. After 6 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000012009 0.0000402098 3 6 T2 AA 0.0000000134-0.0000026726 5 3 18 7 T2 AB 0.0000000118 0.0000089125 5 5 6 6 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0231741 a.u. The AB contribution to the correlation energy is: -0.1809560 a.u. The total correlation energy is -0.227304191521 a.u. Convergence information after 6 iterations: Largest element of residual vector : 0.40209774E-04. Largest element of DIIS residual : 0.16993596E-04. W(mnij) AB contribution = 0.0359831306 a.u. W(abef) AB contribution = 0.0391550283 a.u. W(mbej) AB contribution = -0.1026286046 a.u. After 7 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000004400 0.0000151322 3 6 T2 AA 0.0000000050 0.0000010402 4 3 15 6 T2 AB 0.0000000027-0.0000017036 3 3 6 6 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0231745 a.u. The AB contribution to the correlation energy is: -0.1809545 a.u. The total correlation energy is -0.227303551068 a.u. Convergence information after 7 iterations: Largest element of residual vector : 0.15132240E-04. Largest element of DIIS residual : 0.39889561E-05. W(mnij) AB contribution = 0.0359839218 a.u. W(abef) AB contribution = 0.0391559494 a.u. W(mbej) AB contribution = -0.1026309883 a.u. After 8 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000637 0.0000021462 3 6 T2 AA 0.0000000020 0.0000004933 5 3 18 6 T2 AB 0.0000000011 0.0000010795 5 5 18 18 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0231745 a.u. The AB contribution to the correlation energy is: -0.1809547 a.u. The total correlation energy is -0.227303730273 a.u. Convergence information after 8 iterations: Largest element of residual vector : 0.21462068E-05. Largest element of DIIS residual : 0.73376620E-06. W(mnij) AB contribution = 0.0359836103 a.u. W(abef) AB contribution = 0.0391556226 a.u. W(mbej) AB contribution = -0.1026299159 a.u. After 9 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000116 0.0000003783 3 6 T2 AA 0.0000000005 0.0000001160 5 3 18 6 T2 AB 0.0000000003-0.0000002525 5 5 6 6 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0231746 a.u. The AB contribution to the correlation energy is: -0.1809545 a.u. The total correlation energy is -0.227303701966 a.u. Convergence information after 9 iterations: Largest element of residual vector : 0.37826664E-06. Largest element of DIIS residual : -0.15908395E-06. W(mnij) AB contribution = 0.0359835907 a.u. W(abef) AB contribution = 0.0391556008 a.u. W(mbej) AB contribution = -0.1026298118 a.u. After 10 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000024 0.0000000703 3 6 T2 AA 0.0000000001 0.0000000252 5 3 19 6 T2 AB 0.0000000001 0.0000000524 5 5 18 18 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0231746 a.u. The AB contribution to the correlation energy is: -0.1809544 a.u. The total correlation energy is -0.227303678216 a.u. Convergence information after 10 iterations: Largest element of residual vector : 0.70274473E-07. Largest element of DIIS residual : -0.50356969E-07. Largest T1 amplitudes for spin case AA: i a i a i a ----------------------------------------------------------------------------- [ 5 22 ] 0.00713 [ 3 6 ] 0.00711 [ 5 18 ]-0.00581 [ 5 20 ] 0.00526 [ 3 11 ]-0.00479 [ 2 8 ]-0.00426 [ 2 6 ]-0.00370 [ 3 7 ] 0.00309 [ 4 16 ]-0.00298 [ 3 9 ] 0.00291 [ 2 11 ] 0.00283 [ 4 15 ]-0.00282 [ 2 10 ] 0.00237 [ 5 19 ]-0.00198 [ 2 13 ] 0.00087 ----------------------------------------------------------------------------- Norm of T1AA vector ( 36 symmetry allowed elements): 0.0165197345. ----------------------------------------------------------------------------- Largest T2 amplitudes for spin case AB: _ _ _ _ _ _ i j a b i j a b i j a b ----------------------------------------------------------------------------- [ 4 4 15 15]-0.05125 [ 5 5 19 19]-0.03627 [ 3 3 8 8]-0.03485 [ 5 5 18 18]-0.03053 [ 4 3 15 8]-0.02858 [ 3 4 8 15]-0.02858 [ 5 5 7 7]-0.02796 [ 3 3 19 19]-0.02597 [ 5 4 20 15]-0.02328 [ 4 5 15 20]-0.02328 [ 5 5 20 20]-0.02273 [ 5 4 18 15]-0.02183 [ 4 5 15 18]-0.02183 [ 5 3 7 19] 0.02163 [ 3 5 19 7] 0.02163 ----------------------------------------------------------------------------- Norm of T2AB vector ( 2762 symmetry allowed elements): 0.2166414836. ----------------------------------------------------------------------------- W(mnij) AB contribution = 0.0359835666 a.u. W(abef) AB contribution = 0.0391555770 a.u. W(mbej) AB contribution = -0.1026297338 a.u. After 11 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000005-0.0000000116 3 6 T2 AA 0.0000000000 0.0000000033 5 3 18 6 T2 AB 0.0000000000-0.0000000105 3 3 18 18 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0231746 a.u. The AB contribution to the correlation energy is: -0.1809544 a.u. The total correlation energy is -0.227303673425 a.u. Convergence information after 11 iterations: Largest element of residual vector : -0.11566047E-07. Largest element of DIIS residual : -0.93813737E-08. W(mnij) AB contribution = 0.0359835671 a.u. W(abef) AB contribution = 0.0391555774 a.u. W(mbej) AB contribution = -0.1026297339 a.u. After 12 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000002 0.0000000037 3 6 T2 AA 0.0000000000 0.0000000007 5 3 18 6 T2 AB 0.0000000000 0.0000000030 3 3 6 6 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0231746 a.u. The AB contribution to the correlation energy is: -0.1809544 a.u. The total correlation energy is -0.227303672677 a.u. Convergence information after 12 iterations: Largest element of residual vector : 0.37273324E-08. Largest element of DIIS residual : 0.24434314E-08. W(mnij) AB contribution = 0.0359835665 a.u. W(abef) AB contribution = 0.0391555770 a.u. W(mbej) AB contribution = -0.1026297321 a.u. After 13 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000000 0.0000000007 3 6 T2 AA 0.0000000000 0.0000000001 3 2 8 6 T2 AB 0.0000000000-0.0000000006 3 3 18 18 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0231746 a.u. The AB contribution to the correlation energy is: -0.1809544 a.u. The total correlation energy is -0.227303672551 a.u. Convergence information after 13 iterations: Largest element of residual vector : 0.69079537E-09. Largest element of DIIS residual : -0.40629297E-09. W(mnij) AB contribution = 0.0359835666 a.u. W(abef) AB contribution = 0.0391555770 a.u. W(mbej) AB contribution = -0.1026297321 a.u. After 14 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000000 0.0000000006 3 6 T2 AA 0.0000000000 0.0000000000 5 2 19 6 T2 AB 0.0000000000 0.0000000001 5 5 6 6 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0231746 a.u. The AB contribution to the correlation energy is: -0.1809544 a.u. The total correlation energy is -0.227303672582 a.u. Convergence information after 14 iterations: Largest element of residual vector : 0.57003813E-09. Largest element of DIIS residual : 0.35510905E-09. W(mnij) AB contribution = 0.0359835666 a.u. W(abef) AB contribution = 0.0391555770 a.u. W(mbej) AB contribution = -0.1026297322 a.u. After 15 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000000 0.0000000002 3 6 T2 AA 0.0000000000 0.0000000000 5 3 18 7 T2 AB 0.0000000000 0.0000000000 5 3 6 18 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0231746 a.u. The AB contribution to the correlation energy is: -0.1809544 a.u. The total correlation energy is -0.227303672588 a.u. Convergence information after 15 iterations: Largest element of residual vector : 0.16150084E-09. Largest element of DIIS residual : 0.50378281E-10. Largest T1 amplitudes for spin case AA: i a i a i a ----------------------------------------------------------------------------- [ 5 22 ] 0.00713 [ 3 6 ] 0.00711 [ 5 18 ]-0.00581 [ 5 20 ] 0.00526 [ 3 11 ]-0.00479 [ 2 8 ]-0.00426 [ 2 6 ]-0.00370 [ 3 7 ] 0.00309 [ 4 16 ]-0.00298 [ 3 9 ] 0.00291 [ 2 11 ] 0.00283 [ 4 15 ]-0.00282 [ 2 10 ] 0.00237 [ 5 19 ]-0.00198 [ 2 13 ] 0.00087 ----------------------------------------------------------------------------- Norm of T1AA vector ( 36 symmetry allowed elements): 0.0165197239. ----------------------------------------------------------------------------- Largest T2 amplitudes for spin case AB: _ _ _ _ _ _ i j a b i j a b i j a b ----------------------------------------------------------------------------- [ 4 4 15 15]-0.05125 [ 5 5 19 19]-0.03627 [ 3 3 8 8]-0.03485 [ 5 5 18 18]-0.03053 [ 4 3 15 8]-0.02858 [ 3 4 8 15]-0.02858 [ 5 5 7 7]-0.02796 [ 3 3 19 19]-0.02597 [ 5 4 20 15]-0.02328 [ 4 5 15 20]-0.02328 [ 5 5 20 20]-0.02273 [ 5 4 18 15]-0.02183 [ 4 5 15 18]-0.02183 [ 5 3 7 19] 0.02163 [ 3 5 19 7] 0.02163 ----------------------------------------------------------------------------- Norm of T2AB vector ( 2762 symmetry allowed elements): 0.2166414834. ----------------------------------------------------------------------------- W(mnij) AB contribution = 0.0359835666 a.u. W(abef) AB contribution = 0.0391555770 a.u. W(mbej) AB contribution = -0.1026297323 a.u. After 16 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000000 0.0000000000 3 6 T2 AA 0.0000000000 0.0000000000 5 4 18 15 T2 AB 0.0000000000 0.0000000000 5 3 6 18 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0231746 a.u. The AB contribution to the correlation energy is: -0.1809544 a.u. The total correlation energy is -0.227303672596 a.u. Convergence information after 16 iterations: Largest element of residual vector : 0.43728190E-10. Largest element of DIIS residual : 0.15373818E-10. W(mnij) AB contribution = 0.0359835666 a.u. W(abef) AB contribution = 0.0391555770 a.u. W(mbej) AB contribution = -0.1026297323 a.u. After 17 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000000 0.0000000000 3 6 T2 AA 0.0000000000 0.0000000000 5 4 18 15 T2 AB 0.0000000000 0.0000000000 5 5 6 6 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0231746 a.u. The AB contribution to the correlation energy is: -0.1809544 a.u. The total correlation energy is -0.227303672598 a.u. Convergence information after 17 iterations: Largest element of residual vector : 0.63675957E-11. Largest element of DIIS residual : 0.27181874E-11. W(mnij) AB contribution = 0.0359835666 a.u. W(abef) AB contribution = 0.0391555770 a.u. W(mbej) AB contribution = -0.1026297323 a.u. After 18 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000000 0.0000000000 5 18 T2 AA 0.0000000000 0.0000000000 5 3 19 6 T2 AB 0.0000000000 0.0000000000 5 5 6 6 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0231746 a.u. The AB contribution to the correlation energy is: -0.1809544 a.u. The total correlation energy is -0.227303672599 a.u. Convergence information after 18 iterations: Largest element of residual vector : 0.13816257E-11. Largest element of DIIS residual : -0.84275480E-12. W(mnij) AB contribution = 0.0359835666 a.u. W(abef) AB contribution = 0.0391555770 a.u. W(mbej) AB contribution = -0.1026297323 a.u. After 19 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000000 0.0000000000 3 6 T2 AA 0.0000000000 0.0000000000 5 3 18 6 T2 AB 0.0000000000 0.0000000000 3 3 6 6 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0231746 a.u. The AB contribution to the correlation energy is: -0.1809544 a.u. The total correlation energy is -0.227303672599 a.u. Convergence information after 19 iterations: Largest element of residual vector : 0.58212116E-12. Largest element of DIIS residual : 0.37486210E-12. Amplitude equations converged in 19iterations. The AA contribution to the correlation energy is: -0.0231746 a.u. The AB contribution to the correlation energy is: -0.1809544 a.u. The total correlation energy is -0.227303672599 a.u. The CC iterations have converged. Summary of iterative solution of CC equations ----------------------------------------------------------- Correlation Total Iteration Energy Energy ----------------------------------------------------------- 0 -0.217493461336 -76.231443983646 DIIS 1 -0.222754214236 -76.236704736545 DIIS 2 -0.226105164691 -76.240055687000 DIIS 3 -0.227005456211 -76.240955978521 DIIS 4 -0.227284749387 -76.241235271697 DIIS 5 -0.227301752740 -76.241252275050 DIIS 6 -0.227304191521 -76.241254713831 DIIS 7 -0.227303551068 -76.241254073378 DIIS 8 -0.227303730273 -76.241254252583 DIIS 9 -0.227303701966 -76.241254224275 DIIS 10 -0.227303678216 -76.241254200526 DIIS 11 -0.227303673425 -76.241254195734 DIIS 12 -0.227303672677 -76.241254194987 DIIS 13 -0.227303672551 -76.241254194860 DIIS 14 -0.227303672582 -76.241254194891 DIIS 15 -0.227303672588 -76.241254194897 DIIS 16 -0.227303672596 -76.241254194906 DIIS 17 -0.227303672598 -76.241254194908 DIIS 18 -0.227303672599 -76.241254194908 DIIS 19 -0.227303672599 -76.241254194908 DIIS ----------------------------------------------------------- A miracle has come to pass. The CC iterations have converged. @CHECKOUT-I, Total execution time : 0.1400 seconds. in runit xvcc 0 GETMEM: Allocated 24 MB of memory in. there are 0 more gradients @CHECKOUT-I, Total execution time : 0.0100 seconds. in runit xsymcor 0 JODA beginning optimization cycle # 6. Retrieving information from last optimization cycle. OriVec is 0.00000000000000D+000 -1.00000000000000 0.00000000000000D+000 -2 Internal coordinate forces and energy gradients (atomic units): R dV/dR R dV/dR R dV/dR [R ] 1.81975 0.0000000 [R ] 1.81975 0.0000000 [A ] 1.79381 0.0000000 Hessian from cycle 5 read. BFGS update using last two gradients and previous step. @EFOL-I, Current internal coordinate Hessian written to FCMINT. There are 2 independent internal coordinates which will be optimized. Hessian matrix in totally symmetric symmetry coordinates: R A R 0.544719 0.047000 A 0.047000 0.170987 The eigenvectors of the Hessian matrix: 1 2 R 0.122891 0.992420 A -0.992420 0.122891 The eigenvalues of the Hessian matrix: 0.16517 0.55054 Gradients along Hessian eigenvectors: 0.00000 0.00000 There are 0 negative eigenvalues. Shift Parameter Lambda(n)= 0.0000000. MANR scale factor for NR step is 1.000 for R . Summary of Optimization Cycle: The maximum unscaled step is: 0.00000. Scale factor set to: 1.00000. Forces are in hartree/bohr and hartree/radian. Parameter values are in Angstroms and degrees. -------------------------------------------------------------------------- Parameter dV/dR Step Rold Rnew -------------------------------------------------------------------------- R 0.0000000055 -0.0000000065 0.9629719618 0.9629719553 A -0.0000000054 0.0000020994 102.7776941823 102.7776962817 -------------------------------------------------------------------------- Minimum force: 0.000000005 / RMS force: 0.000000005 9 150 1 Updating structure... Rotational constants (in cm-1): 9.4298790395 14.7709492328 26.0787182204 Rotational constants (in MHz): 282700.7011963964 442821.9797867015 781820.4132080703 ---------------------------------------------------------------- Z-matrix Atomic Coordinates (in bohr) Symbol Number X Y Z ---------------------------------------------------------------- O 8 0.00000000 0.00000000 0.12708873 H 1 0.00000000 -1.42195373 -1.00849522 H 1 0.00000000 1.42195373 -1.00849522 ---------------------------------------------------------------- Interatomic distance matrix (Angstroms) O H H [ 1] [ 2] [ 3] O [ 1] 0.00000 H [ 2] 0.96297 0.00000 H [ 3] 0.96297 1.50493 0.00000 Rotational constants (in cm-1): 9.4298790395 26.0787182204 14.7709492328 Rotational constants (in MHz): 282700.7011963963 781820.4132080703 442821.9797867015 There are 25 basis functions. GETMEM: Allocated 24 MB of memory in. @CHRTABLE-I, There are 4 unique irreducible representations. @CHRTABLE-I, There are 4 unique irreducible representations. @VIBINF-I, Symmetries species for nuclear motions: Irrep Label Total Vibrations Translations Rotations 1 A1 3.00 2.00 1.00 0.00 2 A2 1.00 0.00 0.00 1.00 3 B1 2.00 0.00 1.00 1.00 4 B2 3.00 1.00 1.00 1.00 @SETPTS-I, FCM evaluation limited to the following symmetries : 1 Total number of calculations required : 4 Number of single-point energy calculations : 4 Number of energy gradient calculations : 0 there are 1 more gradients @CHECKOUT-I, Total execution time : 0.0100 seconds. in runit xsymcor 0 JODA beginning optimization cycle # 7. 1 O 8 15.99491 2 H 1 1.00783 3 H 1 1.00783 Rotational constants (in cm-1): 9.4186618997 14.7709492328 25.9931068909 Rotational constants (in MHz): 282364.4197553075 442821.9797867015 779253.8497588057 @SYMMETRY-I, Point group has changed to C2v . There are 25 basis functions. in runit xjoda 0 One- and two-electron integrals over symmetry-adapted AOs are calculated. Spherical harmonics are used. Integrals less than 0.10E-13 are neglected. Basis function not normalized: Center (as ordered in MOL file): 1 Angular Momentum type : s Offset within angular momentum : 1 : 1.2653122098 Basis function not normalized: Center (as ordered in MOL file): 1 Angular Momentum type : p Offset within angular momentum : 1 : 1.4399227038 Basis function not normalized: Center (as ordered in MOL file): 2 Angular Momentum type : s Offset within angular momentum : 1 : 1.7013118403 Nuclear repulsion energy : 9.1383947396 a.u. required memory for a1 array 4002504 words required memory for a2 array 2008856 words GETMEM: Allocated 30 MB of memory in. @MOLECU-I, One electron integrals required 0.01000 seconds. @TWOEL-I, 3047 integrals of symmetry type I I I I @TWOEL-I, 5200 integrals of symmetry type I J I J @TWOEL-I, 3309 integrals of symmetry type I I J J @TWOEL-I, 1891 integrals of symmetry type I J K L @TWOEL-I, Total number of 2-e integrals 13447. @MOLECU-I, Two electron integrals required 0.07000 seconds. @CHECKOUT-I, Total execution time : 0.0900 seconds. in runit xvmol 0 GETMEM: Allocated 24 MB of memory in. @CHECKOUT-I, Total execution time : 0.0100 seconds. in runit xvmol2ja 0 There are 25 functions in the AO basis. There are 4 irreducible representations. Irrep # of functions 1 12 2 4 3 7 4 2 Parameters for SCF calculation: SCF reference function: RHF Maximum number of iterations: 150 Full symmetry point group: C2v Computational point group: C2v Initial density matrix: MOREAD SCF convergence tolerance: 10**(-12) DIIS convergence acceleration: ON Latest start for DIIS: 8 DIIS order: 6 Memory information: 73338 words required. Fock matrices are constructed from AO integral file. GETMEM: Allocated 0 MB of memory in. Initialization and symmetry analysis required 0.000 seconds. @INITGES-I, Occupancies from core Hamiltonian: Alpha population by irrep: 3 1 1 0 Beta population by irrep: 3 1 1 0 -------------------------------------------------------------------- Iteration Total Energy Largest Density Difference -------------------------------------------------------------------- processed 3047 ao basis integrals from 6 buffers. processed 3309 ao basis integrals from 6 buffers. processed 5200 ao basis integrals from 9 buffers. 0 9.1383947396 0.0000000000D+00 current occupation vector 3 1 1 0 3 1 1 0 processed 3047 ao basis integrals from 6 buffers. processed 3309 ao basis integrals from 6 buffers. processed 5200 ao basis integrals from 9 buffers. 1 -67.9444708214 0.2682609896D+01 largest error matrix element: 0.3960345024D+01 norm of error vector: 0.1041098701D+02 current occupation vector 3 1 1 0 3 1 1 0 processed 3047 ao basis integrals from 6 buffers. processed 3309 ao basis integrals from 6 buffers. processed 5200 ao basis integrals from 9 buffers. 2 -69.7181858086 0.5505079590D+01 largest error matrix element: -0.1523334434D+01 norm of error vector: 0.5263458184D+01 current occupation vector 3 0 2 0 3 0 2 0 processed 3047 ao basis integrals from 6 buffers. processed 3309 ao basis integrals from 6 buffers. processed 5200 ao basis integrals from 9 buffers. 3 -73.1522047104 0.5500356404D+01 largest error matrix element: 0.1421905491D+01 norm of error vector: 0.5242799128D+01 current occupation vector 3 1 1 0 3 1 1 0 processed 3047 ao basis integrals from 6 buffers. processed 3309 ao basis integrals from 6 buffers. processed 5200 ao basis integrals from 9 buffers. 4 -73.3595806425 0.3011063964D+01 largest error matrix element: -0.1134630251D+01 norm of error vector: 0.3966437704D+01 current occupation vector 4 0 1 0 4 0 1 0 processed 3047 ao basis integrals from 6 buffers. processed 3309 ao basis integrals from 6 buffers. processed 5200 ao basis integrals from 9 buffers. 5 -74.6219155804 0.2898261707D+01 largest error matrix element: -0.1150600142D+01 norm of error vector: 0.3910851549D+01 current occupation vector 3 1 1 0 3 1 1 0 processed 3047 ao basis integrals from 6 buffers. processed 3309 ao basis integrals from 6 buffers. processed 5200 ao basis integrals from 9 buffers. 6 -75.4804949046 0.1095036790D+01 largest error matrix element: 0.7926725853D+00 norm of error vector: 0.2420417497D+01 current occupation vector 3 1 1 0 3 1 1 0 processed 3047 ao basis integrals from 6 buffers. processed 3309 ao basis integrals from 6 buffers. processed 5200 ao basis integrals from 9 buffers. 7 -75.8227938684 0.5995518490D+00 largest error matrix element: 0.4652562063D+00 norm of error vector: 0.1556759327D+01 current occupation vector 3 1 1 0 3 1 1 0 processed 3047 ao basis integrals from 6 buffers. processed 3309 ao basis integrals from 6 buffers. processed 5200 ao basis integrals from 9 buffers. 8 -75.9470085776 0.3809526976D+00 largest error matrix element: 0.2922541918D+00 norm of error vector: 0.8945484728D+00 current occupation vector 3 1 1 0 3 1 1 0 processed 3047 ao basis integrals from 6 buffers. processed 3309 ao basis integrals from 6 buffers. processed 5200 ao basis integrals from 9 buffers. 9 -76.0139308998 0.1400674199D+00 largest error matrix element: -0.2271210259D-02 norm of error vector: 0.6886602345D-02 current occupation vector 3 1 1 0 3 1 1 0 processed 3047 ao basis integrals from 6 buffers. processed 3309 ao basis integrals from 6 buffers. processed 5200 ao basis integrals from 9 buffers. 10 -76.0139419175 0.2245204715D-02 largest error matrix element: 0.1188821018D-02 norm of error vector: 0.2865918057D-02 current occupation vector 3 1 1 0 3 1 1 0 processed 3047 ao basis integrals from 6 buffers. processed 3309 ao basis integrals from 6 buffers. processed 5200 ao basis integrals from 9 buffers. 11 -76.0139433683 0.9350539263D-03 largest error matrix element: 0.1258946820D-03 norm of error vector: 0.3419838525D-03 current occupation vector 3 1 1 0 3 1 1 0 processed 3047 ao basis integrals from 6 buffers. processed 3309 ao basis integrals from 6 buffers. processed 5200 ao basis integrals from 9 buffers. 12 -76.0139434045 0.1520916000D-03 largest error matrix element: 0.1842085969D-04 norm of error vector: 0.4570454162D-04 current occupation vector 3 1 1 0 3 1 1 0 processed 3047 ao basis integrals from 6 buffers. processed 3309 ao basis integrals from 6 buffers. processed 5200 ao basis integrals from 9 buffers. 13 -76.0139434049 0.1818876379D-04 largest error matrix element: -0.2640801207D-05 norm of error vector: 0.6954805221D-05 current occupation vector 3 1 1 0 3 1 1 0 processed 3047 ao basis integrals from 6 buffers. processed 3309 ao basis integrals from 6 buffers. processed 5200 ao basis integrals from 9 buffers. 14 -76.0139434049 0.2898912071D-05 largest error matrix element: 0.5148611333D-06 norm of error vector: 0.1254723490D-05 current occupation vector 3 1 1 0 3 1 1 0 processed 3047 ao basis integrals from 6 buffers. processed 3309 ao basis integrals from 6 buffers. processed 5200 ao basis integrals from 9 buffers. 15 -76.0139434049 0.5346592643D-06 largest error matrix element: 0.1087440156D-06 norm of error vector: 0.3367188450D-06 current occupation vector 3 1 1 0 3 1 1 0 processed 3047 ao basis integrals from 6 buffers. processed 3309 ao basis integrals from 6 buffers. processed 5200 ao basis integrals from 9 buffers. 16 -76.0139434049 0.1106826149D-06 largest error matrix element: 0.1910953040D-07 norm of error vector: 0.6592356836D-07 current occupation vector 3 1 1 0 3 1 1 0 processed 3047 ao basis integrals from 6 buffers. processed 3309 ao basis integrals from 6 buffers. processed 5200 ao basis integrals from 9 buffers. 17 -76.0139434049 0.3136697568D-07 largest error matrix element: -0.3418825651D-08 norm of error vector: 0.1156814065D-07 current occupation vector 3 1 1 0 3 1 1 0 processed 3047 ao basis integrals from 6 buffers. processed 3309 ao basis integrals from 6 buffers. processed 5200 ao basis integrals from 9 buffers. 18 -76.0139434049 0.4342783910D-08 largest error matrix element: -0.1768746422D-08 norm of error vector: 0.5042084487D-08 current occupation vector 3 1 1 0 3 1 1 0 processed 3047 ao basis integrals from 6 buffers. processed 3309 ao basis integrals from 6 buffers. processed 5200 ao basis integrals from 9 buffers. 19 -76.0139434049 0.1308510078D-08 largest error matrix element: 0.1799509103D-09 norm of error vector: 0.4793113910D-09 current occupation vector 3 1 1 0 3 1 1 0 processed 3047 ao basis integrals from 6 buffers. processed 3309 ao basis integrals from 6 buffers. processed 5200 ao basis integrals from 9 buffers. 20 -76.0139434049 0.1511279990D-09 largest error matrix element: -0.3433291053D-10 norm of error vector: 0.1156351340D-09 current occupation vector 3 1 1 0 3 1 1 0 processed 3047 ao basis integrals from 6 buffers. processed 3309 ao basis integrals from 6 buffers. processed 5200 ao basis integrals from 9 buffers. 21 -76.0139434049 0.4144856680D-10 largest error matrix element: 0.8971859864D-11 norm of error vector: 0.2214982542D-10 current occupation vector 3 1 1 0 3 1 1 0 processed 3047 ao basis integrals from 6 buffers. processed 3309 ao basis integrals from 6 buffers. processed 5200 ao basis integrals from 9 buffers. 22 -76.0139434049 0.9469869333D-11 largest error matrix element: 0.1799469751D-11 norm of error vector: 0.3575355566D-11 current occupation vector 3 1 1 0 3 1 1 0 processed 3047 ao basis integrals from 6 buffers. processed 3309 ao basis integrals from 6 buffers. processed 5200 ao basis integrals from 9 buffers. 23 -76.0139434049 0.1786126802D-11 largest error matrix element: -0.2408400653D-12 norm of error vector: 0.5983375317D-12 current occupation vector 3 1 1 0 3 1 1 0 SCF has converged. processed 3047 ao basis integrals from 6 buffers. processed 3309 ao basis integrals from 6 buffers. processed 5200 ao basis integrals from 9 buffers. E(SCF)= -76.0139434049 0.2785549569D-12 Eigenvector printing suppressed. @PUTMOS-I, Writing converged MOs to NEWMOS. @PUTMOS-I, Symmetry 1 Full 3 Partial 0 @PUTMOS-I, Symmetry 2 Full 1 Partial 0 @PUTMOS-I, Symmetry 3 Full 1 Partial 3 @PUTMOS-I, Symmetry 4 Full 0 Partial 2 @PUTMOS-I, NEWMOS already exists and will be deleted. @PRJDEN-I, Analyzing reference function density. Trace of projected alpha density matrix = 1.000000000 Alpha part of wavefunction is symmetric. ORBITAL EIGENVALUES (ALPHA) (1H = 27.2116089 eV) MO # E(hartree) E(eV) FULLSYM COMPSYM ---- -------------------- -------------------- ------- --------- 1 1 -20.5532851113 -559.2879557848 A1 A1 (1) 2 2 -1.3315443124 -36.2334630441 A1 A1 (1) 3 17 -0.6924917836 -18.8438155722 B2 B2 (3) 4 3 -0.5687797522 -15.4774121595 A1 A1 (1) 5 13 -0.4934362435 -13.4271940687 B1 B1 (2) +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ 6 4 0.1909774514 5.1968037140 A1 A1 (1) 7 18 0.2559831754 6.9657140507 B2 B2 (3) 8 19 0.7855107202 21.3750104938 B2 B2 (3) 9 5 0.8756429354 23.8276530817 A1 A1 (1) 10 6 1.1734925384 31.9326199851 A1 A1 (1) 11 14 1.2026386795 32.7257333774 B1 B1 (2) 12 20 1.2716193071 34.6028072389 B2 B2 (3) 13 7 1.5519218340 42.2302899707 A1 A1 (1) 14 24 1.6041357166 43.6511137215 A2 A2 (4) 15 15 1.7991997071 48.9591187378 B1 B1 (2) 16 8 2.0336505340 55.3389029433 A1 A1 (1) 17 21 2.0670036749 56.2464955678 B2 B2 (3) 18 22 2.5468766194 69.3046104510 B2 B2 (3) 19 9 2.6068904799 70.9376841495 A1 A1 (1) 20 16 3.3357940760 90.7723237240 B1 B1 (2) 21 25 3.3760300161 91.8672083888 A2 A2 (4) 22 10 3.5728520445 97.2230524457 A1 A1 (1) 23 11 3.9386039930 107.1757514170 A1 A1 (1) 24 23 4.2403312433 115.3862353425 B2 B2 (3) 25 12 26.0897477602 709.9440120027 A1 A1 (1) VSCF finished. @CHECKOUT-I, Total execution time : 0.0300 seconds. in runit xvscf 0 GETMEM: Allocated 24 MB of memory in. Full RHF integral transformation Transformation of IIII integrals : 1 pass through the AO integral file was required. 3047 AO integrals were read. 3548 MO integrals were written to HF2. Transformation of IIJJ integrals : 1 pass through the AO integral file was required. 3309 AO integrals were read. 3592 MO integrals were written to HF2. Transformation of IJIJ integrals : 1 pass through the AO integral file was required. 5200 AO integrals were read. 5593 MO integrals were written to HF2. Transformation of IJKL integrals : 1 pass through the AO integral file was required. 1891 AO integrals were read. 2016 MO integrals were written to HF2. Summary of active molecular orbitals: ------------------------------------------------------------------------ Index Eigenvalue Symmetry Index Eigenvalue Symmetry ------------------------------------------------------------------------ 1 -20.5532851 1 14 26.0897478 1 2 -1.3315443 1 15 1.2026387 2 3 -0.5687798 1 16 1.7991997 2 4 -0.4934362 2 17 3.3357941 2 5 -0.6924918 3 18 0.2559832 3 6 0.1909775 1 19 0.7855107 3 7 0.8756429 1 20 1.2716193 3 8 1.1734925 1 21 2.0670037 3 9 1.5519218 1 22 2.5468766 3 10 2.0336505 1 23 4.2403312 3 11 2.6068905 1 24 1.6041357 4 12 3.5728520 1 25 3.3760300 4 13 3.9386040 1 ------------------------------------------------------------------------ @CHECKOUT-I, Total execution time : 0.0200 seconds. in runit xvtran 0 GETMEM: Allocated 24 MB of memory in. Processing integrals for CCSD calculation. @GMOIAA-I, Processing MO integrals for spin case AA. @GMOIAA-I, Generation of integral list completed. TYPE NUMBER ---- -------- PPPP 6126 PPPH 5760 PPHH 1431 PHPH 933 PHHH 450 HHHH 49 TOTAL 14749 compressed abcd list will be used compressed abcd list will be used @FORMT2-I, Second-order MBPT correlation energies: ---------------------------------------------- E(SCF) = -76.013943404942 a.u. E2(AA) = -0.026029818537 a.u. E2(AB) = -0.165443342750 a.u. E2(TOT) = -0.217502979824 a.u. Total MBPT(2) energy = -76.231446384766 a.u. ---------------------------------------------- Largest T2 amplitudes for spin case AB: _ _ _ _ _ _ i j a b i j a b i j a b ----------------------------------------------------------------------------- [ 4 4 15 15]-0.04708 [ 3 3 8 8]-0.03221 [ 5 5 19 19]-0.03026 [ 4 3 15 8]-0.02924 [ 3 4 8 15]-0.02924 [ 5 5 18 18]-0.02723 [ 5 4 20 15]-0.02383 [ 4 5 15 20]-0.02383 [ 5 4 18 15]-0.02322 [ 4 5 15 18]-0.02322 [ 5 5 7 7]-0.02311 [ 5 5 20 20]-0.02213 [ 3 3 19 19]-0.02200 [ 5 3 18 8]-0.01877 [ 3 5 8 18]-0.01877 ----------------------------------------------------------------------------- Norm of T2AB vector ( 2762 symmetry allowed elements): 0.1943793678. ----------------------------------------------------------------------------- @CHECKOUT-I, Total execution time : 0.0100 seconds. in runit xintprc 0 GETMEM: Allocated 24 MB of memory in. CCSD energy will be calculated. Correlation energies computed from initial T amplitudes: Initial T amplitudes: Largest T2 amplitudes for spin case AB: _ _ _ _ _ _ i j a b i j a b i j a b ----------------------------------------------------------------------------- [ 4 4 15 15]-0.04708 [ 3 3 8 8]-0.03221 [ 5 5 19 19]-0.03026 [ 4 3 15 8]-0.02924 [ 3 4 8 15]-0.02924 [ 5 5 18 18]-0.02723 [ 5 4 20 15]-0.02383 [ 4 5 15 20]-0.02383 [ 5 4 18 15]-0.02322 [ 4 5 15 18]-0.02322 [ 5 5 7 7]-0.02311 [ 5 5 20 20]-0.02213 [ 3 3 19 19]-0.02200 [ 5 3 18 8]-0.01877 [ 3 5 8 18]-0.01877 ----------------------------------------------------------------------------- Norm of T2AB vector ( 2762 symmetry allowed elements): 0.1943793678. ----------------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0260298 a.u. The AB contribution to the correlation energy is: -0.1654433 a.u. The total correlation energy is -0.217502979824 a.u. W(mnij) AB contribution = 0.0285983922 a.u. W(abef) AB contribution = 0.0311972495 a.u. W(mbej) AB contribution = -0.0754357050 a.u. After 1 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0003473544 0.0058790391 5 22 T2 AA 0.0000208478 0.0034518431 5 4 18 15 T2 AB 0.0000084791-0.0036883859 5 5 19 19 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0239268 a.u. The AB contribution to the correlation energy is: -0.1749084 a.u. The total correlation energy is -0.222761939398 a.u. Convergence information after 1 iterations: Largest element of residual vector : 0.58790391E-02. Largest element of DIIS residual : 0.58790391E-02. W(mnij) AB contribution = 0.0326045199 a.u. W(abef) AB contribution = 0.0356188047 a.u. W(mbej) AB contribution = -0.0911212378 a.u. After 2 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000664839-0.0008733180 2 6 T2 AA 0.0000034547 0.0005351121 4 3 15 8 T2 AB 0.0000033319-0.0018541866 5 5 18 18 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0235401 a.u. The AB contribution to the correlation energy is: -0.1790328 a.u. The total correlation energy is -0.226113067835 a.u. Convergence information after 2 iterations: Largest element of residual vector : -0.18541866E-02. Largest element of DIIS residual : -0.21924831E-02. W(mnij) AB contribution = 0.0353299342 a.u. W(abef) AB contribution = 0.0384820456 a.u. W(mbej) AB contribution = -0.1002261750 a.u. After 3 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000331017 0.0008274867 3 6 T2 AA 0.0000015940 0.0002824126 5 4 18 15 T2 AB 0.0000007610-0.0003626531 5 5 19 18 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0232707 a.u. The AB contribution to the correlation energy is: -0.1804716 a.u. The total correlation energy is -0.227012921690 a.u. Convergence information after 3 iterations: Largest element of residual vector : 0.82748674E-03. Largest element of DIIS residual : 0.71069004E-03. W(mnij) AB contribution = 0.0359056955 a.u. W(abef) AB contribution = 0.0390798263 a.u. W(mbej) AB contribution = -0.1023619217 a.u. After 4 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000062329 0.0001633733 3 6 T2 AA 0.0000002387-0.0000363295 5 3 18 7 T2 AB 0.0000001809-0.0001331495 5 5 18 18 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0231920 a.u. The AB contribution to the correlation energy is: -0.1809083 a.u. The total correlation energy is -0.227292301480 a.u. Convergence information after 4 iterations: Largest element of residual vector : 0.16337330E-03. Largest element of DIIS residual : 0.94176387E-04. W(mnij) AB contribution = 0.0359757845 a.u. W(abef) AB contribution = 0.0391471780 a.u. W(mbej) AB contribution = -0.1026002511 a.u. After 5 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000033896 0.0001157721 3 6 T2 AA 0.0000000513-0.0000105566 5 3 18 7 T2 AB 0.0000000376 0.0000229145 5 5 6 6 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0231782 a.u. The AB contribution to the correlation energy is: -0.1809529 a.u. The total correlation energy is -0.227309293994 a.u. Convergence information after 5 iterations: Largest element of residual vector : 0.11577206E-03. Largest element of DIIS residual : 0.77786209E-04. Largest T1 amplitudes for spin case AA: i a i a i a ----------------------------------------------------------------------------- [ 5 22 ] 0.00713 [ 3 6 ] 0.00700 [ 5 18 ]-0.00583 [ 5 20 ] 0.00527 [ 3 11 ]-0.00480 [ 2 8 ]-0.00426 [ 2 6 ]-0.00371 [ 3 7 ] 0.00307 [ 4 16 ]-0.00298 [ 3 9 ] 0.00290 [ 2 11 ] 0.00284 [ 4 15 ]-0.00282 [ 2 10 ] 0.00237 [ 5 19 ]-0.00200 [ 2 13 ] 0.00086 ----------------------------------------------------------------------------- Norm of T1AA vector ( 36 symmetry allowed elements): 0.0164860932. ----------------------------------------------------------------------------- Largest T2 amplitudes for spin case AB: _ _ _ _ _ _ i j a b i j a b i j a b ----------------------------------------------------------------------------- [ 4 4 15 15]-0.05125 [ 5 5 19 19]-0.03627 [ 3 3 8 8]-0.03477 [ 5 5 18 18]-0.03056 [ 4 3 15 8]-0.02855 [ 3 4 8 15]-0.02855 [ 5 5 7 7]-0.02790 [ 3 3 19 19]-0.02598 [ 5 4 20 15]-0.02330 [ 4 5 15 20]-0.02330 [ 5 5 20 20]-0.02274 [ 5 4 18 15]-0.02183 [ 4 5 15 18]-0.02183 [ 5 3 7 19] 0.02161 [ 3 5 19 7] 0.02161 ----------------------------------------------------------------------------- Norm of T2AB vector ( 2762 symmetry allowed elements): 0.2166475245. ----------------------------------------------------------------------------- W(mnij) AB contribution = 0.0359858052 a.u. W(abef) AB contribution = 0.0391581793 a.u. W(mbej) AB contribution = -0.1026367305 a.u. After 6 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000011965 0.0000400635 3 6 T2 AA 0.0000000134-0.0000026729 5 3 18 7 T2 AB 0.0000000118 0.0000089060 5 5 6 6 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0231758 a.u. The AB contribution to the correlation energy is: -0.1809601 a.u. The total correlation energy is -0.227311733518 a.u. Convergence information after 6 iterations: Largest element of residual vector : 0.40063492E-04. Largest element of DIIS residual : 0.16969659E-04. W(mnij) AB contribution = 0.0359824730 a.u. W(abef) AB contribution = 0.0391549481 a.u. W(mbej) AB contribution = -0.1026254454 a.u. After 7 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000004393 0.0000151066 3 6 T2 AA 0.0000000049 0.0000010352 4 3 15 6 T2 AB 0.0000000027-0.0000017078 3 3 6 6 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0231763 a.u. The AB contribution to the correlation energy is: -0.1809586 a.u. The total correlation energy is -0.227311095767 a.u. Convergence information after 7 iterations: Largest element of residual vector : 0.15106589E-04. Largest element of DIIS residual : 0.39902050E-05. W(mnij) AB contribution = 0.0359832634 a.u. W(abef) AB contribution = 0.0391558683 a.u. W(mbej) AB contribution = -0.1026278274 a.u. After 8 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000637 0.0000021463 3 6 T2 AA 0.0000000019 0.0000004921 5 3 18 6 T2 AB 0.0000000011 0.0000010791 5 5 18 18 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0231763 a.u. The AB contribution to the correlation energy is: -0.1809587 a.u. The total correlation energy is -0.227311274734 a.u. Convergence information after 8 iterations: Largest element of residual vector : 0.21462893E-05. Largest element of DIIS residual : 0.73429966E-06. W(mnij) AB contribution = 0.0359829526 a.u. W(abef) AB contribution = 0.0391555422 a.u. W(mbej) AB contribution = -0.1026267575 a.u. After 9 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000116 0.0000003788 3 6 T2 AA 0.0000000005 0.0000001158 5 3 18 6 T2 AB 0.0000000003-0.0000002518 5 5 6 6 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0231763 a.u. The AB contribution to the correlation energy is: -0.1809585 a.u. The total correlation energy is -0.227311246638 a.u. Convergence information after 9 iterations: Largest element of residual vector : 0.37880729E-06. Largest element of DIIS residual : -0.15903031E-06. W(mnij) AB contribution = 0.0359829331 a.u. W(abef) AB contribution = 0.0391555205 a.u. W(mbej) AB contribution = -0.1026266539 a.u. After 10 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000024 0.0000000703 3 6 T2 AA 0.0000000001 0.0000000252 5 3 19 6 T2 AB 0.0000000001 0.0000000525 5 5 18 18 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0231764 a.u. The AB contribution to the correlation energy is: -0.1809585 a.u. The total correlation energy is -0.227311222968 a.u. Convergence information after 10 iterations: Largest element of residual vector : 0.70326799E-07. Largest element of DIIS residual : -0.50122942E-07. Largest T1 amplitudes for spin case AA: i a i a i a ----------------------------------------------------------------------------- [ 5 22 ] 0.00713 [ 3 6 ] 0.00710 [ 5 18 ]-0.00582 [ 5 20 ] 0.00527 [ 3 11 ]-0.00480 [ 2 8 ]-0.00426 [ 2 6 ]-0.00369 [ 3 7 ] 0.00309 [ 4 16 ]-0.00298 [ 3 9 ] 0.00290 [ 2 11 ] 0.00284 [ 4 15 ]-0.00282 [ 2 10 ] 0.00237 [ 5 19 ]-0.00199 [ 2 13 ] 0.00087 ----------------------------------------------------------------------------- Norm of T1AA vector ( 36 symmetry allowed elements): 0.0165207400. ----------------------------------------------------------------------------- Largest T2 amplitudes for spin case AB: _ _ _ _ _ _ i j a b i j a b i j a b ----------------------------------------------------------------------------- [ 4 4 15 15]-0.05125 [ 5 5 19 19]-0.03627 [ 3 3 8 8]-0.03477 [ 5 5 18 18]-0.03055 [ 4 3 15 8]-0.02855 [ 3 4 8 15]-0.02855 [ 5 5 7 7]-0.02789 [ 3 3 19 19]-0.02598 [ 5 4 20 15]-0.02330 [ 4 5 15 20]-0.02330 [ 5 5 20 20]-0.02274 [ 5 4 18 15]-0.02183 [ 4 5 15 18]-0.02183 [ 5 3 7 19] 0.02161 [ 3 5 19 7] 0.02161 ----------------------------------------------------------------------------- Norm of T2AB vector ( 2762 symmetry allowed elements): 0.2166401645. ----------------------------------------------------------------------------- W(mnij) AB contribution = 0.0359829090 a.u. W(abef) AB contribution = 0.0391554967 a.u. W(mbej) AB contribution = -0.1026265760 a.u. After 11 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000005-0.0000000115 3 6 T2 AA 0.0000000000 0.0000000033 5 3 18 6 T2 AB 0.0000000000-0.0000000105 3 3 18 18 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0231764 a.u. The AB contribution to the correlation energy is: -0.1809585 a.u. The total correlation energy is -0.227311218191 a.u. Convergence information after 11 iterations: Largest element of residual vector : -0.11531748E-07. Largest element of DIIS residual : -0.93637991E-08. W(mnij) AB contribution = 0.0359829095 a.u. W(abef) AB contribution = 0.0391554972 a.u. W(mbej) AB contribution = -0.1026265761 a.u. After 12 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000002 0.0000000037 3 6 T2 AA 0.0000000000 0.0000000007 5 3 18 6 T2 AB 0.0000000000 0.0000000030 3 3 6 6 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0231764 a.u. The AB contribution to the correlation energy is: -0.1809585 a.u. The total correlation energy is -0.227311217445 a.u. Convergence information after 12 iterations: Largest element of residual vector : 0.37290372E-08. Largest element of DIIS residual : 0.24473086E-08. W(mnij) AB contribution = 0.0359829090 a.u. W(abef) AB contribution = 0.0391554967 a.u. W(mbej) AB contribution = -0.1026265743 a.u. After 13 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000000 0.0000000007 3 6 T2 AA 0.0000000000 0.0000000001 3 2 8 6 T2 AB 0.0000000000-0.0000000006 3 3 18 18 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0231764 a.u. The AB contribution to the correlation energy is: -0.1809585 a.u. The total correlation energy is -0.227311217318 a.u. Convergence information after 13 iterations: Largest element of residual vector : 0.69086903E-09. Largest element of DIIS residual : -0.40560532E-09. W(mnij) AB contribution = 0.0359829090 a.u. W(abef) AB contribution = 0.0391554967 a.u. W(mbej) AB contribution = -0.1026265743 a.u. After 14 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000000 0.0000000006 3 6 T2 AA 0.0000000000 0.0000000000 5 2 19 6 T2 AB 0.0000000000 0.0000000001 5 5 6 6 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0231764 a.u. The AB contribution to the correlation energy is: -0.1809585 a.u. The total correlation energy is -0.227311217349 a.u. Convergence information after 14 iterations: Largest element of residual vector : 0.57045599E-09. Largest element of DIIS residual : 0.35563328E-09. W(mnij) AB contribution = 0.0359829090 a.u. W(abef) AB contribution = 0.0391554967 a.u. W(mbej) AB contribution = -0.1026265744 a.u. After 15 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000000 0.0000000002 3 6 T2 AA 0.0000000000 0.0000000000 5 3 18 7 T2 AB 0.0000000000 0.0000000000 5 3 6 18 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0231764 a.u. The AB contribution to the correlation energy is: -0.1809585 a.u. The total correlation energy is -0.227311217355 a.u. Convergence information after 15 iterations: Largest element of residual vector : 0.16184754E-09. Largest element of DIIS residual : 0.50417281E-10. Largest T1 amplitudes for spin case AA: i a i a i a ----------------------------------------------------------------------------- [ 5 22 ] 0.00713 [ 3 6 ] 0.00710 [ 5 18 ]-0.00582 [ 5 20 ] 0.00527 [ 3 11 ]-0.00480 [ 2 8 ]-0.00426 [ 2 6 ]-0.00369 [ 3 7 ] 0.00309 [ 4 16 ]-0.00298 [ 3 9 ] 0.00290 [ 2 11 ] 0.00284 [ 4 15 ]-0.00282 [ 2 10 ] 0.00237 [ 5 19 ]-0.00199 [ 2 13 ] 0.00087 ----------------------------------------------------------------------------- Norm of T1AA vector ( 36 symmetry allowed elements): 0.0165207295. ----------------------------------------------------------------------------- Largest T2 amplitudes for spin case AB: _ _ _ _ _ _ i j a b i j a b i j a b ----------------------------------------------------------------------------- [ 4 4 15 15]-0.05125 [ 5 5 19 19]-0.03627 [ 3 3 8 8]-0.03477 [ 5 5 18 18]-0.03055 [ 4 3 15 8]-0.02855 [ 3 4 8 15]-0.02855 [ 5 5 7 7]-0.02789 [ 3 3 19 19]-0.02598 [ 5 4 20 15]-0.02330 [ 4 5 15 20]-0.02330 [ 5 5 20 20]-0.02274 [ 5 4 18 15]-0.02183 [ 4 5 15 18]-0.02183 [ 5 3 7 19] 0.02161 [ 3 5 19 7] 0.02161 ----------------------------------------------------------------------------- Norm of T2AB vector ( 2762 symmetry allowed elements): 0.2166401643. ----------------------------------------------------------------------------- W(mnij) AB contribution = 0.0359829090 a.u. W(abef) AB contribution = 0.0391554968 a.u. W(mbej) AB contribution = -0.1026265745 a.u. After 16 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000000 0.0000000000 3 6 T2 AA 0.0000000000 0.0000000000 5 4 18 15 T2 AB 0.0000000000 0.0000000000 5 3 6 18 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0231764 a.u. The AB contribution to the correlation energy is: -0.1809585 a.u. The total correlation energy is -0.227311217363 a.u. Convergence information after 16 iterations: Largest element of residual vector : 0.43786832E-10. Largest element of DIIS residual : 0.15372503E-10. W(mnij) AB contribution = 0.0359829091 a.u. W(abef) AB contribution = 0.0391554968 a.u. W(mbej) AB contribution = -0.1026265745 a.u. After 17 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000000 0.0000000000 3 6 T2 AA 0.0000000000 0.0000000000 5 4 18 15 T2 AB 0.0000000000 0.0000000000 5 5 6 6 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0231764 a.u. The AB contribution to the correlation energy is: -0.1809585 a.u. The total correlation energy is -0.227311217365 a.u. Convergence information after 17 iterations: Largest element of residual vector : 0.63744522E-11. Largest element of DIIS residual : 0.27122008E-11. W(mnij) AB contribution = 0.0359829091 a.u. W(abef) AB contribution = 0.0391554968 a.u. W(mbej) AB contribution = -0.1026265745 a.u. After 18 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000000 0.0000000000 5 18 T2 AA 0.0000000000 0.0000000000 5 3 19 6 T2 AB 0.0000000000 0.0000000000 5 5 6 6 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0231764 a.u. The AB contribution to the correlation energy is: -0.1809585 a.u. The total correlation energy is -0.227311217366 a.u. Convergence information after 18 iterations: Largest element of residual vector : 0.13763574E-11. Largest element of DIIS residual : -0.84473497E-12. W(mnij) AB contribution = 0.0359829091 a.u. W(abef) AB contribution = 0.0391554968 a.u. W(mbej) AB contribution = -0.1026265745 a.u. After 19 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000000 0.0000000000 3 6 T2 AA 0.0000000000 0.0000000000 5 3 18 6 T2 AB 0.0000000000 0.0000000000 3 3 6 6 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0231764 a.u. The AB contribution to the correlation energy is: -0.1809585 a.u. The total correlation energy is -0.227311217366 a.u. Convergence information after 19 iterations: Largest element of residual vector : 0.58012449E-12. Largest element of DIIS residual : 0.37291666E-12. Amplitude equations converged in 19iterations. The AA contribution to the correlation energy is: -0.0231764 a.u. The AB contribution to the correlation energy is: -0.1809585 a.u. The total correlation energy is -0.227311217366 a.u. The CC iterations have converged. Summary of iterative solution of CC equations ----------------------------------------------------------- Correlation Total Iteration Energy Energy ----------------------------------------------------------- 0 -0.217502979824 -76.231446384766 DIIS 1 -0.222761939398 -76.236705344341 DIIS 2 -0.226113067835 -76.240056472777 DIIS 3 -0.227012921690 -76.240956326632 DIIS 4 -0.227292301480 -76.241235706422 DIIS 5 -0.227309293994 -76.241252698936 DIIS 6 -0.227311733518 -76.241255138460 DIIS 7 -0.227311095767 -76.241254500710 DIIS 8 -0.227311274734 -76.241254679676 DIIS 9 -0.227311246638 -76.241254651581 DIIS 10 -0.227311222968 -76.241254627910 DIIS 11 -0.227311218191 -76.241254623133 DIIS 12 -0.227311217445 -76.241254622387 DIIS 13 -0.227311217318 -76.241254622260 DIIS 14 -0.227311217349 -76.241254622291 DIIS 15 -0.227311217355 -76.241254622297 DIIS 16 -0.227311217363 -76.241254622306 DIIS 17 -0.227311217365 -76.241254622307 DIIS 18 -0.227311217366 -76.241254622308 DIIS 19 -0.227311217366 -76.241254622308 DIIS ----------------------------------------------------------- A miracle has come to pass. The CC iterations have converged. @CHECKOUT-I, Total execution time : 0.1300 seconds. in runit xvcc 0 GETMEM: Allocated 24 MB of memory in. there are 1 more gradients @CHECKOUT-I, Total execution time : 0.0000 seconds. in runit xsymcor 0 JODA beginning optimization cycle # 7. 1 O 8 15.99491 2 H 1 1.00783 3 H 1 1.00783 Rotational constants (in cm-1): 9.4411044213 14.7709492328 26.1647532038 Rotational constants (in MHz): 283037.2297210568 442821.9797867015 784399.6774844283 @SYMMETRY-I, Point group has changed to C2v . There are 25 basis functions. in runit xjoda 0 One- and two-electron integrals over symmetry-adapted AOs are calculated. Spherical harmonics are used. Integrals less than 0.10E-13 are neglected. Basis function not normalized: Center (as ordered in MOL file): 1 Angular Momentum type : s Offset within angular momentum : 1 : 1.2653122098 Basis function not normalized: Center (as ordered in MOL file): 1 Angular Momentum type : p Offset within angular momentum : 1 : 1.4399227038 Basis function not normalized: Center (as ordered in MOL file): 2 Angular Momentum type : s Offset within angular momentum : 1 : 1.7013118403 Nuclear repulsion energy : 9.1496624670 a.u. required memory for a1 array 4002504 words required memory for a2 array 2008856 words GETMEM: Allocated 30 MB of memory in. @MOLECU-I, One electron integrals required 0.01000 seconds. @TWOEL-I, 3047 integrals of symmetry type I I I I @TWOEL-I, 5200 integrals of symmetry type I J I J @TWOEL-I, 3309 integrals of symmetry type I I J J @TWOEL-I, 1891 integrals of symmetry type I J K L @TWOEL-I, Total number of 2-e integrals 13447. @MOLECU-I, Two electron integrals required 0.07000 seconds. @CHECKOUT-I, Total execution time : 0.0800 seconds. in runit xvmol 0 GETMEM: Allocated 24 MB of memory in. @CHECKOUT-I, Total execution time : 0.0100 seconds. in runit xvmol2ja 0 There are 25 functions in the AO basis. There are 4 irreducible representations. Irrep # of functions 1 12 2 4 3 7 4 2 Parameters for SCF calculation: SCF reference function: RHF Maximum number of iterations: 150 Full symmetry point group: C2v Computational point group: C2v Initial density matrix: MOREAD SCF convergence tolerance: 10**(-12) DIIS convergence acceleration: ON Latest start for DIIS: 8 DIIS order: 6 Memory information: 73338 words required. Fock matrices are constructed from AO integral file. GETMEM: Allocated 0 MB of memory in. Initialization and symmetry analysis required 0.000 seconds. @INITGES-I, Occupancies from core Hamiltonian: Alpha population by irrep: 3 1 1 0 Beta population by irrep: 3 1 1 0 -------------------------------------------------------------------- Iteration Total Energy Largest Density Difference -------------------------------------------------------------------- processed 3047 ao basis integrals from 6 buffers. processed 3309 ao basis integrals from 6 buffers. processed 5200 ao basis integrals from 9 buffers. 0 9.1496624670 0.0000000000D+00 current occupation vector 3 1 1 0 3 1 1 0 processed 3047 ao basis integrals from 6 buffers. processed 3309 ao basis integrals from 6 buffers. processed 5200 ao basis integrals from 9 buffers. 1 -67.9430973334 0.2682613957D+01 largest error matrix element: 0.3960801304D+01 norm of error vector: 0.1041549972D+02 current occupation vector 3 1 1 0 3 1 1 0 processed 3047 ao basis integrals from 6 buffers. processed 3309 ao basis integrals from 6 buffers. processed 5200 ao basis integrals from 9 buffers. 2 -69.7242046875 0.5506980749D+01 largest error matrix element: 0.1522622999D+01 norm of error vector: 0.5261191750D+01 current occupation vector 3 0 2 0 3 0 2 0 processed 3047 ao basis integrals from 6 buffers. processed 3309 ao basis integrals from 6 buffers. processed 5200 ao basis integrals from 9 buffers. 3 -73.1576411444 0.5502233233D+01 largest error matrix element: 0.1420620202D+01 norm of error vector: 0.5240751716D+01 current occupation vector 3 1 1 0 3 1 1 0 processed 3047 ao basis integrals from 6 buffers. processed 3309 ao basis integrals from 6 buffers. processed 5200 ao basis integrals from 9 buffers. 4 -73.3653273974 0.3014539773D+01 largest error matrix element: -0.1135060135D+01 norm of error vector: 0.3962559456D+01 current occupation vector 4 0 1 0 4 0 1 0 processed 3047 ao basis integrals from 6 buffers. processed 3309 ao basis integrals from 6 buffers. processed 5200 ao basis integrals from 9 buffers. 5 -74.6274452122 0.2901748286D+01 largest error matrix element: -0.1148682166D+01 norm of error vector: 0.3905101103D+01 current occupation vector 3 1 1 0 3 1 1 0 processed 3047 ao basis integrals from 6 buffers. processed 3309 ao basis integrals from 6 buffers. processed 5200 ao basis integrals from 9 buffers. 6 -75.4847003605 0.1093279541D+01 largest error matrix element: -0.7898267533D+00 norm of error vector: 0.2412903779D+01 current occupation vector 3 1 1 0 3 1 1 0 processed 3047 ao basis integrals from 6 buffers. processed 3309 ao basis integrals from 6 buffers. processed 5200 ao basis integrals from 9 buffers. 7 -75.8249982385 0.5974511003D+00 largest error matrix element: -0.4628194168D+00 norm of error vector: 0.1548674249D+01 current occupation vector 3 1 1 0 3 1 1 0 processed 3047 ao basis integrals from 6 buffers. processed 3309 ao basis integrals from 6 buffers. processed 5200 ao basis integrals from 9 buffers. 8 -75.9480398312 0.3789565699D+00 largest error matrix element: -0.2901585414D+00 norm of error vector: 0.8886999301D+00 current occupation vector 3 1 1 0 3 1 1 0 processed 3047 ao basis integrals from 6 buffers. processed 3309 ao basis integrals from 6 buffers. processed 5200 ao basis integrals from 9 buffers. 9 -76.0140294986 0.1391681780D+00 largest error matrix element: -0.2234291444D-02 norm of error vector: 0.6772063200D-02 current occupation vector 3 1 1 0 3 1 1 0 processed 3047 ao basis integrals from 6 buffers. processed 3309 ao basis integrals from 6 buffers. processed 5200 ao basis integrals from 9 buffers. 10 -76.0140401585 0.2209469533D-02 largest error matrix element: -0.1171705161D-02 norm of error vector: 0.2829670373D-02 current occupation vector 3 1 1 0 3 1 1 0 processed 3047 ao basis integrals from 6 buffers. processed 3309 ao basis integrals from 6 buffers. processed 5200 ao basis integrals from 9 buffers. 11 -76.0140415686 0.9203822063D-03 largest error matrix element: -0.1228189063D-03 norm of error vector: 0.3339174699D-03 current occupation vector 3 1 1 0 3 1 1 0 processed 3047 ao basis integrals from 6 buffers. processed 3309 ao basis integrals from 6 buffers. processed 5200 ao basis integrals from 9 buffers. 12 -76.0140416031 0.1480613282D-03 largest error matrix element: -0.1793971128D-04 norm of error vector: 0.4444177627D-04 current occupation vector 3 1 1 0 3 1 1 0 processed 3047 ao basis integrals from 6 buffers. processed 3309 ao basis integrals from 6 buffers. processed 5200 ao basis integrals from 9 buffers. 13 -76.0140416035 0.1777204788D-04 largest error matrix element: 0.2599851508D-05 norm of error vector: 0.6797130732D-05 current occupation vector 3 1 1 0 3 1 1 0 processed 3047 ao basis integrals from 6 buffers. processed 3309 ao basis integrals from 6 buffers. processed 5200 ao basis integrals from 9 buffers. 14 -76.0140416035 0.2849675287D-05 largest error matrix element: -0.4956807589D-06 norm of error vector: 0.1206104860D-05 current occupation vector 3 1 1 0 3 1 1 0 processed 3047 ao basis integrals from 6 buffers. processed 3309 ao basis integrals from 6 buffers. processed 5200 ao basis integrals from 9 buffers. 15 -76.0140416035 0.5131978912D-06 largest error matrix element: -0.1049270513D-06 norm of error vector: 0.3238549473D-06 current occupation vector 3 1 1 0 3 1 1 0 processed 3047 ao basis integrals from 6 buffers. processed 3309 ao basis integrals from 6 buffers. processed 5200 ao basis integrals from 9 buffers. 16 -76.0140416035 0.1058179540D-06 largest error matrix element: -0.1837777623D-07 norm of error vector: 0.6303550768D-07 current occupation vector 3 1 1 0 3 1 1 0 processed 3047 ao basis integrals from 6 buffers. processed 3309 ao basis integrals from 6 buffers. processed 5200 ao basis integrals from 9 buffers. 17 -76.0140416035 0.3044848484D-07 largest error matrix element: -0.3286117414D-08 norm of error vector: 0.1107738058D-07 current occupation vector 3 1 1 0 3 1 1 0 processed 3047 ao basis integrals from 6 buffers. processed 3309 ao basis integrals from 6 buffers. processed 5200 ao basis integrals from 9 buffers. 18 -76.0140416035 0.3920942238D-08 largest error matrix element: 0.1712439918D-08 norm of error vector: 0.4881810940D-08 current occupation vector 3 1 1 0 3 1 1 0 processed 3047 ao basis integrals from 6 buffers. processed 3309 ao basis integrals from 6 buffers. processed 5200 ao basis integrals from 9 buffers. 19 -76.0140416035 0.1264411242D-08 largest error matrix element: 0.1759503154D-09 norm of error vector: 0.4640623019D-09 current occupation vector 3 1 1 0 3 1 1 0 processed 3047 ao basis integrals from 6 buffers. processed 3309 ao basis integrals from 6 buffers. processed 5200 ao basis integrals from 9 buffers. 20 -76.0140416035 0.1446526232D-09 largest error matrix element: 0.3216976054D-10 norm of error vector: 0.1107461112D-09 current occupation vector 3 1 1 0 3 1 1 0 processed 3047 ao basis integrals from 6 buffers. processed 3309 ao basis integrals from 6 buffers. processed 5200 ao basis integrals from 9 buffers. 21 -76.0140416035 0.3982714158D-10 largest error matrix element: -0.8887676500D-11 norm of error vector: 0.2181736403D-10 current occupation vector 3 1 1 0 3 1 1 0 processed 3047 ao basis integrals from 6 buffers. processed 3309 ao basis integrals from 6 buffers. processed 5200 ao basis integrals from 9 buffers. 22 -76.0140416035 0.9348855023D-11 largest error matrix element: -0.1757164116D-11 norm of error vector: 0.3507892190D-11 current occupation vector 3 1 1 0 3 1 1 0 processed 3047 ao basis integrals from 6 buffers. processed 3309 ao basis integrals from 6 buffers. processed 5200 ao basis integrals from 9 buffers. 23 -76.0140416035 0.1793010185D-11 largest error matrix element: 0.2414046536D-12 norm of error vector: 0.5808961440D-12 current occupation vector 3 1 1 0 3 1 1 0 SCF has converged. processed 3047 ao basis integrals from 6 buffers. processed 3309 ao basis integrals from 6 buffers. processed 5200 ao basis integrals from 9 buffers. E(SCF)= -76.0140416035 0.2365885265D-12 Eigenvector printing suppressed. @PUTMOS-I, Writing converged MOs to NEWMOS. @PUTMOS-I, Symmetry 1 Full 3 Partial 0 @PUTMOS-I, Symmetry 2 Full 1 Partial 0 @PUTMOS-I, Symmetry 3 Full 1 Partial 3 @PUTMOS-I, Symmetry 4 Full 0 Partial 2 @PUTMOS-I, NEWMOS already exists and will be deleted. @PRJDEN-I, Analyzing reference function density. Trace of projected alpha density matrix = 1.000000000 Alpha part of wavefunction is symmetric. ORBITAL EIGENVALUES (ALPHA) (1H = 27.2116089 eV) MO # E(hartree) E(eV) FULLSYM COMPSYM ---- -------------------- -------------------- ------- --------- 1 1 -20.5529822378 -559.2797141097 A1 A1 (1) 2 2 -1.3320216830 -36.2464530676 A1 A1 (1) 3 17 -0.6934972218 -18.8711751643 B2 B2 (3) 4 3 -0.5686373204 -15.4735363608 A1 A1 (1) 5 13 -0.4934610205 -13.4278682912 B1 B1 (2) +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ 6 4 0.1912433438 5.2040390741 A1 A1 (1) 7 18 0.2561538544 6.9703585002 B2 B2 (3) 8 19 0.7870345454 21.4164762307 B2 B2 (3) 9 5 0.8760650218 23.8391387328 A1 A1 (1) 10 6 1.1731040313 31.9220480833 A1 A1 (1) 11 14 1.2026838092 32.7269614316 B1 B1 (2) 12 20 1.2713538200 34.5955829076 B2 B2 (3) 13 7 1.5536210052 42.2765271522 A1 A1 (1) 14 24 1.6037995103 43.6419650058 A2 A2 (4) 15 15 1.8004612717 48.9934479403 B1 B1 (2) 16 8 2.0336779388 55.3396486721 A1 A1 (1) 17 21 2.0671921073 56.2516231172 B2 B2 (3) 18 22 2.5503450869 69.3989930302 B2 B2 (3) 19 9 2.6097109614 71.0144339889 A1 A1 (1) 20 16 3.3359995831 90.7779159022 B1 B1 (2) 21 25 3.3780598380 91.9224431063 A2 A2 (4) 22 10 3.5741108404 97.2573063065 A1 A1 (1) 23 11 3.9414628089 107.2535443963 A1 A1 (1) 24 23 4.2406929002 115.3960766081 B2 B2 (3) 25 12 26.0913167684 709.9867072418 A1 A1 (1) VSCF finished. @CHECKOUT-I, Total execution time : 0.0300 seconds. in runit xvscf 0 GETMEM: Allocated 24 MB of memory in. Full RHF integral transformation Transformation of IIII integrals : 1 pass through the AO integral file was required. 3047 AO integrals were read. 3548 MO integrals were written to HF2. Transformation of IIJJ integrals : 1 pass through the AO integral file was required. 3309 AO integrals were read. 3592 MO integrals were written to HF2. Transformation of IJIJ integrals : 1 pass through the AO integral file was required. 5200 AO integrals were read. 5593 MO integrals were written to HF2. Transformation of IJKL integrals : 1 pass through the AO integral file was required. 1891 AO integrals were read. 2016 MO integrals were written to HF2. Summary of active molecular orbitals: ------------------------------------------------------------------------ Index Eigenvalue Symmetry Index Eigenvalue Symmetry ------------------------------------------------------------------------ 1 -20.5529822 1 14 26.0913168 1 2 -1.3320217 1 15 1.2026838 2 3 -0.5686373 1 16 1.8004613 2 4 -0.4934610 2 17 3.3359996 2 5 -0.6934972 3 18 0.2561539 3 6 0.1912433 1 19 0.7870345 3 7 0.8760650 1 20 1.2713538 3 8 1.1731040 1 21 2.0671921 3 9 1.5536210 1 22 2.5503451 3 10 2.0336779 1 23 4.2406929 3 11 2.6097110 1 24 1.6037995 4 12 3.5741108 1 25 3.3780598 4 13 3.9414628 1 ------------------------------------------------------------------------ @CHECKOUT-I, Total execution time : 0.0100 seconds. in runit xvtran 0 GETMEM: Allocated 24 MB of memory in. Processing integrals for CCSD calculation. @GMOIAA-I, Processing MO integrals for spin case AA. @GMOIAA-I, Generation of integral list completed. TYPE NUMBER ---- -------- PPPP 6126 PPPH 5760 PPHH 1431 PHPH 933 PHHH 450 HHHH 49 TOTAL 14749 compressed abcd list will be used compressed abcd list will be used @FORMT2-I, Second-order MBPT correlation energies: ---------------------------------------------- E(SCF) = -76.014041603488 a.u. E2(AA) = -0.026021067095 a.u. E2(AB) = -0.165360825952 a.u. E2(TOT) = -0.217402960143 a.u. Total MBPT(2) energy = -76.231444563631 a.u. ---------------------------------------------- Largest T2 amplitudes for spin case AB: _ _ _ _ _ _ i j a b i j a b i j a b ----------------------------------------------------------------------------- [ 4 4 15 15]-0.04708 [ 3 3 8 8]-0.03228 [ 5 5 19 19]-0.03023 [ 4 3 15 8]-0.02927 [ 3 4 8 15]-0.02927 [ 5 5 18 18]-0.02709 [ 5 4 20 15]-0.02382 [ 4 5 15 20]-0.02382 [ 5 4 18 15]-0.02317 [ 4 5 15 18]-0.02317 [ 5 5 7 7]-0.02316 [ 5 5 20 20]-0.02212 [ 3 3 19 19]-0.02199 [ 5 3 18 8]-0.01876 [ 3 5 8 18]-0.01876 ----------------------------------------------------------------------------- Norm of T2AB vector ( 2762 symmetry allowed elements): 0.1942187023. ----------------------------------------------------------------------------- @CHECKOUT-I, Total execution time : 0.0100 seconds. in runit xintprc 0 GETMEM: Allocated 24 MB of memory in. CCSD energy will be calculated. Correlation energies computed from initial T amplitudes: Initial T amplitudes: Largest T2 amplitudes for spin case AB: _ _ _ _ _ _ i j a b i j a b i j a b ----------------------------------------------------------------------------- [ 4 4 15 15]-0.04708 [ 3 3 8 8]-0.03228 [ 5 5 19 19]-0.03023 [ 4 3 15 8]-0.02927 [ 3 4 8 15]-0.02927 [ 5 5 18 18]-0.02709 [ 5 4 20 15]-0.02382 [ 4 5 15 20]-0.02382 [ 5 4 18 15]-0.02317 [ 4 5 15 18]-0.02317 [ 5 5 7 7]-0.02316 [ 5 5 20 20]-0.02212 [ 3 3 19 19]-0.02199 [ 5 3 18 8]-0.01876 [ 3 5 8 18]-0.01876 ----------------------------------------------------------------------------- Norm of T2AB vector ( 2762 symmetry allowed elements): 0.1942187023. ----------------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0260211 a.u. The AB contribution to the correlation energy is: -0.1653608 a.u. The total correlation energy is -0.217402960143 a.u. W(mnij) AB contribution = 0.0285661882 a.u. W(abef) AB contribution = 0.0311504406 a.u. W(mbej) AB contribution = -0.0753445184 a.u. After 1 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0003461834 0.0058647316 5 22 T2 AA 0.0000207909 0.0034369111 5 4 18 15 T2 AB 0.0000084634-0.0036844542 5 5 19 19 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0239246 a.u. The AB contribution to the correlation energy is: -0.1748297 a.u. The total correlation energy is -0.222678962226 a.u. Convergence information after 1 iterations: Largest element of residual vector : 0.58647316E-02. Largest element of DIIS residual : 0.58647316E-02. W(mnij) AB contribution = 0.0325688983 a.u. W(abef) AB contribution = 0.0355667369 a.u. W(mbej) AB contribution = -0.0910056507 a.u. After 2 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000662511-0.0008771160 2 6 T2 AA 0.0000034505 0.0005368696 4 3 15 8 T2 AB 0.0000033204-0.0018411874 5 5 18 18 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0235381 a.u. The AB contribution to the correlation energy is: -0.1789431 a.u. The total correlation energy is -0.226019317317 a.u. Convergence information after 2 iterations: Largest element of residual vector : -0.18411874E-02. Largest element of DIIS residual : -0.21792831E-02. W(mnij) AB contribution = 0.0352849519 a.u. W(abef) AB contribution = 0.0384187579 a.u. W(mbej) AB contribution = -0.1000780968 a.u. After 3 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000328933 0.0008205307 3 6 T2 AA 0.0000015859 0.0002808555 5 4 18 15 T2 AB 0.0000007567-0.0003596565 5 5 19 18 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0232693 a.u. The AB contribution to the correlation energy is: -0.1803783 a.u. The total correlation energy is -0.226916952392 a.u. Convergence information after 3 iterations: Largest element of residual vector : 0.82053068E-03. Largest element of DIIS residual : 0.70533696E-03. W(mnij) AB contribution = 0.0358563893 a.u. W(abef) AB contribution = 0.0390116693 a.u. W(mbej) AB contribution = -0.1021973528 a.u. After 4 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000061948 0.0001620445 3 6 T2 AA 0.0000002373-0.0000359175 5 3 18 7 T2 AB 0.0000001798-0.0001322420 5 5 18 18 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0231911 a.u. The AB contribution to the correlation energy is: -0.1808120 a.u. The total correlation energy is -0.227194223006 a.u. Convergence information after 4 iterations: Largest element of residual vector : 0.16204453E-03. Largest element of DIIS residual : 0.93594993E-04. W(mnij) AB contribution = 0.0359260240 a.u. W(abef) AB contribution = 0.0390785003 a.u. W(mbej) AB contribution = -0.1024340063 a.u. After 5 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000033603 0.0001147842 3 6 T2 AA 0.0000000509-0.0000104562 5 3 18 7 T2 AB 0.0000000374 0.0000227061 5 5 6 6 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0231773 a.u. The AB contribution to the correlation energy is: -0.1808564 a.u. The total correlation energy is -0.227211110436 a.u. Convergence information after 5 iterations: Largest element of residual vector : 0.11478418E-03. Largest element of DIIS residual : 0.77225035E-04. Largest T1 amplitudes for spin case AA: i a i a i a ----------------------------------------------------------------------------- [ 5 22 ] 0.00711 [ 3 6 ] 0.00695 [ 5 18 ]-0.00583 [ 5 20 ] 0.00523 [ 3 11 ]-0.00478 [ 2 8 ]-0.00425 [ 2 6 ]-0.00374 [ 3 7 ] 0.00305 [ 4 16 ]-0.00297 [ 3 9 ] 0.00290 [ 2 11 ] 0.00283 [ 4 15 ]-0.00281 [ 2 10 ] 0.00236 [ 5 19 ]-0.00198 [ 2 13 ] 0.00087 ----------------------------------------------------------------------------- Norm of T1AA vector ( 36 symmetry allowed elements): 0.0164246790. ----------------------------------------------------------------------------- Largest T2 amplitudes for spin case AB: _ _ _ _ _ _ i j a b i j a b i j a b ----------------------------------------------------------------------------- [ 4 4 15 15]-0.05125 [ 5 5 19 19]-0.03624 [ 3 3 8 8]-0.03485 [ 5 5 18 18]-0.03039 [ 4 3 15 8]-0.02858 [ 3 4 8 15]-0.02858 [ 5 5 7 7]-0.02795 [ 3 3 19 19]-0.02596 [ 5 4 20 15]-0.02329 [ 4 5 15 20]-0.02329 [ 5 5 20 20]-0.02273 [ 5 4 18 15]-0.02180 [ 4 5 15 18]-0.02180 [ 5 3 7 19] 0.02159 [ 3 5 19 7] 0.02159 ----------------------------------------------------------------------------- Norm of T2AB vector ( 2762 symmetry allowed elements): 0.2164372097. ----------------------------------------------------------------------------- W(mnij) AB contribution = 0.0359359616 a.u. W(abef) AB contribution = 0.0390893963 a.u. W(mbej) AB contribution = -0.1024701576 a.u. After 6 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000011875 0.0000397793 3 6 T2 AA 0.0000000133-0.0000026553 5 3 18 7 T2 AB 0.0000000117 0.0000088010 5 5 6 6 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0231750 a.u. The AB contribution to the correlation energy is: -0.1808636 a.u. The total correlation energy is -0.227213529631 a.u. Convergence information after 6 iterations: Largest element of residual vector : 0.39779341E-04. Largest element of DIIS residual : 0.16876375E-04. W(mnij) AB contribution = 0.0359326699 a.u. W(abef) AB contribution = 0.0390862093 a.u. W(mbej) AB contribution = -0.1024590187 a.u. After 7 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000004357 0.0000149850 3 6 T2 AA 0.0000000049 0.0000010282 4 3 15 6 T2 AB 0.0000000026-0.0000016820 3 3 6 6 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0231754 a.u. The AB contribution to the correlation energy is: -0.1808620 a.u. The total correlation energy is -0.227212899145 a.u. Convergence information after 7 iterations: Largest element of residual vector : 0.14985001E-04. Largest element of DIIS residual : 0.39665454E-05. W(mnij) AB contribution = 0.0359334517 a.u. W(abef) AB contribution = 0.0390871194 a.u. W(mbej) AB contribution = -0.1024613753 a.u. After 8 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000632 0.0000021298 3 6 T2 AA 0.0000000019 0.0000004861 5 3 18 6 T2 AB 0.0000000011 0.0000010648 5 5 18 18 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0231754 a.u. The AB contribution to the correlation energy is: -0.1808622 a.u. The total correlation energy is -0.227213076077 a.u. Convergence information after 8 iterations: Largest element of residual vector : 0.21297870E-05. Largest element of DIIS residual : 0.72413094E-06. W(mnij) AB contribution = 0.0359331439 a.u. W(abef) AB contribution = 0.0390867970 a.u. W(mbej) AB contribution = -0.1024603165 a.u. After 9 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000115 0.0000003750 3 6 T2 AA 0.0000000005 0.0000001141 5 3 18 6 T2 AB 0.0000000003-0.0000002489 5 5 6 6 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0231755 a.u. The AB contribution to the correlation energy is: -0.1808620 a.u. The total correlation energy is -0.227213047904 a.u. Convergence information after 9 iterations: Largest element of residual vector : 0.37503232E-06. Largest element of DIIS residual : -0.15697022E-06. W(mnij) AB contribution = 0.0359331243 a.u. W(abef) AB contribution = 0.0390867752 a.u. W(mbej) AB contribution = -0.1024602130 a.u. After 10 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000024 0.0000000688 3 6 T2 AA 0.0000000001 0.0000000248 5 3 19 6 T2 AB 0.0000000001 0.0000000516 5 5 18 18 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0231755 a.u. The AB contribution to the correlation energy is: -0.1808620 a.u. The total correlation energy is -0.227213024404 a.u. Convergence information after 10 iterations: Largest element of residual vector : 0.68790092E-07. Largest element of DIIS residual : -0.49948729E-07. Largest T1 amplitudes for spin case AA: i a i a i a ----------------------------------------------------------------------------- [ 5 22 ] 0.00711 [ 3 6 ] 0.00705 [ 5 18 ]-0.00581 [ 5 20 ] 0.00523 [ 3 11 ]-0.00477 [ 2 8 ]-0.00425 [ 2 6 ]-0.00372 [ 3 7 ] 0.00306 [ 4 16 ]-0.00297 [ 3 9 ] 0.00290 [ 2 11 ] 0.00283 [ 4 15 ]-0.00280 [ 2 10 ] 0.00236 [ 5 19 ]-0.00197 [ 2 13 ] 0.00087 ----------------------------------------------------------------------------- Norm of T1AA vector ( 36 symmetry allowed elements): 0.0164589266. ----------------------------------------------------------------------------- Largest T2 amplitudes for spin case AB: _ _ _ _ _ _ i j a b i j a b i j a b ----------------------------------------------------------------------------- [ 4 4 15 15]-0.05124 [ 5 5 19 19]-0.03624 [ 3 3 8 8]-0.03484 [ 5 5 18 18]-0.03039 [ 4 3 15 8]-0.02858 [ 3 4 8 15]-0.02858 [ 5 5 7 7]-0.02794 [ 3 3 19 19]-0.02596 [ 5 4 20 15]-0.02329 [ 4 5 15 20]-0.02329 [ 5 5 20 20]-0.02274 [ 5 4 18 15]-0.02179 [ 4 5 15 18]-0.02179 [ 5 3 7 19] 0.02159 [ 3 5 19 7] 0.02159 ----------------------------------------------------------------------------- Norm of T2AB vector ( 2762 symmetry allowed elements): 0.2164299380. ----------------------------------------------------------------------------- W(mnij) AB contribution = 0.0359331005 a.u. W(abef) AB contribution = 0.0390867516 a.u. W(mbej) AB contribution = -0.1024601360 a.u. After 11 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000005-0.0000000113 3 6 T2 AA 0.0000000000 0.0000000033 5 3 18 6 T2 AB 0.0000000000-0.0000000103 3 3 18 18 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0231755 a.u. The AB contribution to the correlation energy is: -0.1808620 a.u. The total correlation energy is -0.227213019636 a.u. Convergence information after 11 iterations: Largest element of residual vector : -0.11304025E-07. Largest element of DIIS residual : -0.92277245E-08. W(mnij) AB contribution = 0.0359331010 a.u. W(abef) AB contribution = 0.0390867521 a.u. W(mbej) AB contribution = -0.1024601360 a.u. After 12 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000002 0.0000000037 3 6 T2 AA 0.0000000000 0.0000000007 5 3 18 6 T2 AB 0.0000000000 0.0000000030 3 3 6 6 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0231755 a.u. The AB contribution to the correlation energy is: -0.1808620 a.u. The total correlation energy is -0.227213018897 a.u. Convergence information after 12 iterations: Largest element of residual vector : 0.36635716E-08. Largest element of DIIS residual : 0.24209648E-08. W(mnij) AB contribution = 0.0359331005 a.u. W(abef) AB contribution = 0.0390867516 a.u. W(mbej) AB contribution = -0.1024601342 a.u. After 13 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000000 0.0000000007 3 6 T2 AA 0.0000000000 0.0000000001 3 2 8 6 T2 AB 0.0000000000-0.0000000006 3 3 18 18 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0231755 a.u. The AB contribution to the correlation energy is: -0.1808620 a.u. The total correlation energy is -0.227213018772 a.u. Convergence information after 13 iterations: Largest element of residual vector : 0.67843933E-09. Largest element of DIIS residual : -0.40325493E-09. W(mnij) AB contribution = 0.0359331005 a.u. W(abef) AB contribution = 0.0390867516 a.u. W(mbej) AB contribution = -0.1024601342 a.u. After 14 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000000 0.0000000006 3 6 T2 AA 0.0000000000 0.0000000000 5 2 19 6 T2 AB 0.0000000000 0.0000000001 5 5 6 6 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0231755 a.u. The AB contribution to the correlation energy is: -0.1808620 a.u. The total correlation energy is -0.227213018803 a.u. Convergence information after 14 iterations: Largest element of residual vector : 0.56270549E-09. Largest element of DIIS residual : 0.35204449E-09. W(mnij) AB contribution = 0.0359331005 a.u. W(abef) AB contribution = 0.0390867516 a.u. W(mbej) AB contribution = -0.1024601343 a.u. After 15 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000000 0.0000000002 3 6 T2 AA 0.0000000000 0.0000000000 5 3 18 7 T2 AB 0.0000000000 0.0000000000 5 3 6 18 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0231755 a.u. The AB contribution to the correlation energy is: -0.1808620 a.u. The total correlation energy is -0.227213018809 a.u. Convergence information after 15 iterations: Largest element of residual vector : 0.15970796E-09. Largest element of DIIS residual : 0.49885657E-10. Largest T1 amplitudes for spin case AA: i a i a i a ----------------------------------------------------------------------------- [ 5 22 ] 0.00711 [ 3 6 ] 0.00705 [ 5 18 ]-0.00581 [ 5 20 ] 0.00523 [ 3 11 ]-0.00477 [ 2 8 ]-0.00425 [ 2 6 ]-0.00372 [ 3 7 ] 0.00306 [ 4 16 ]-0.00297 [ 3 9 ] 0.00290 [ 2 11 ] 0.00283 [ 4 15 ]-0.00280 [ 2 10 ] 0.00236 [ 5 19 ]-0.00197 [ 2 13 ] 0.00087 ----------------------------------------------------------------------------- Norm of T1AA vector ( 36 symmetry allowed elements): 0.0164589162. ----------------------------------------------------------------------------- Largest T2 amplitudes for spin case AB: _ _ _ _ _ _ i j a b i j a b i j a b ----------------------------------------------------------------------------- [ 4 4 15 15]-0.05124 [ 5 5 19 19]-0.03624 [ 3 3 8 8]-0.03484 [ 5 5 18 18]-0.03039 [ 4 3 15 8]-0.02858 [ 3 4 8 15]-0.02858 [ 5 5 7 7]-0.02794 [ 3 3 19 19]-0.02596 [ 5 4 20 15]-0.02329 [ 4 5 15 20]-0.02329 [ 5 5 20 20]-0.02274 [ 5 4 18 15]-0.02179 [ 4 5 15 18]-0.02179 [ 5 3 7 19] 0.02159 [ 3 5 19 7] 0.02159 ----------------------------------------------------------------------------- Norm of T2AB vector ( 2762 symmetry allowed elements): 0.2164299377. ----------------------------------------------------------------------------- W(mnij) AB contribution = 0.0359331005 a.u. W(abef) AB contribution = 0.0390867517 a.u. W(mbej) AB contribution = -0.1024601344 a.u. After 16 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000000 0.0000000000 3 6 T2 AA 0.0000000000 0.0000000000 5 4 18 15 T2 AB 0.0000000000 0.0000000000 5 3 6 18 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0231755 a.u. The AB contribution to the correlation energy is: -0.1808620 a.u. The total correlation energy is -0.227213018818 a.u. Convergence information after 16 iterations: Largest element of residual vector : 0.43410626E-10. Largest element of DIIS residual : 0.15277268E-10. W(mnij) AB contribution = 0.0359331005 a.u. W(abef) AB contribution = 0.0390867517 a.u. W(mbej) AB contribution = -0.1024601344 a.u. After 17 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000000 0.0000000000 3 6 T2 AA 0.0000000000 0.0000000000 5 4 18 15 T2 AB 0.0000000000 0.0000000000 5 5 6 6 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0231755 a.u. The AB contribution to the correlation energy is: -0.1808620 a.u. The total correlation energy is -0.227213018819 a.u. Convergence information after 17 iterations: Largest element of residual vector : 0.63542348E-11. Largest element of DIIS residual : 0.26907434E-11. W(mnij) AB contribution = 0.0359331005 a.u. W(abef) AB contribution = 0.0390867517 a.u. W(mbej) AB contribution = -0.1024601344 a.u. After 18 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000000 0.0000000000 5 18 T2 AA 0.0000000000 0.0000000000 5 3 19 6 T2 AB 0.0000000000 0.0000000000 5 5 6 6 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0231755 a.u. The AB contribution to the correlation energy is: -0.1808620 a.u. The total correlation energy is -0.227213018820 a.u. Convergence information after 18 iterations: Largest element of residual vector : 0.13682657E-11. Largest element of DIIS residual : -0.83727666E-12. W(mnij) AB contribution = 0.0359331005 a.u. W(abef) AB contribution = 0.0390867517 a.u. W(mbej) AB contribution = -0.1024601344 a.u. After 19 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000000 0.0000000000 3 6 T2 AA 0.0000000000 0.0000000000 5 3 18 6 T2 AB 0.0000000000 0.0000000000 3 3 6 6 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0231755 a.u. The AB contribution to the correlation energy is: -0.1808620 a.u. The total correlation energy is -0.227213018820 a.u. Convergence information after 19 iterations: Largest element of residual vector : 0.57683979E-12. Largest element of DIIS residual : 0.36962684E-12. Amplitude equations converged in 19iterations. The AA contribution to the correlation energy is: -0.0231755 a.u. The AB contribution to the correlation energy is: -0.1808620 a.u. The total correlation energy is -0.227213018820 a.u. The CC iterations have converged. Summary of iterative solution of CC equations ----------------------------------------------------------- Correlation Total Iteration Energy Energy ----------------------------------------------------------- 0 -0.217402960143 -76.231444563631 DIIS 1 -0.222678962226 -76.236720565714 DIIS 2 -0.226019317317 -76.240060920805 DIIS 3 -0.226916952392 -76.240958555880 DIIS 4 -0.227194223006 -76.241235826494 DIIS 5 -0.227211110436 -76.241252713924 DIIS 6 -0.227213529631 -76.241255133119 DIIS 7 -0.227212899145 -76.241254502633 DIIS 8 -0.227213076077 -76.241254679565 DIIS 9 -0.227213047904 -76.241254651392 DIIS 10 -0.227213024404 -76.241254627893 DIIS 11 -0.227213019636 -76.241254623124 DIIS 12 -0.227213018897 -76.241254622385 DIIS 13 -0.227213018772 -76.241254622261 DIIS 14 -0.227213018803 -76.241254622291 DIIS 15 -0.227213018809 -76.241254622297 DIIS 16 -0.227213018818 -76.241254622306 DIIS 17 -0.227213018819 -76.241254622307 DIIS 18 -0.227213018820 -76.241254622308 DIIS 19 -0.227213018820 -76.241254622308 DIIS ----------------------------------------------------------- A miracle has come to pass. The CC iterations have converged. @CHECKOUT-I, Total execution time : 0.1300 seconds. in runit xvcc 0 GETMEM: Allocated 24 MB of memory in. there are 1 more gradients @CHECKOUT-I, Total execution time : 0.0000 seconds. in runit xsymcor 0 JODA beginning optimization cycle # 7. 1 O 8 15.99491 2 H 1 1.00783 3 H 1 1.00783 Rotational constants (in cm-1): 9.4448034995 14.8076008110 26.0787182204 Rotational constants (in MHz): 283148.1253123435 443920.7666119116 781820.4132080703 @SYMMETRY-I, Point group has changed to C2v . There are 25 basis functions. in runit xjoda 0 One- and two-electron integrals over symmetry-adapted AOs are calculated. Spherical harmonics are used. Integrals less than 0.10E-13 are neglected. Basis function not normalized: Center (as ordered in MOL file): 1 Angular Momentum type : s Offset within angular momentum : 1 : 1.2653122098 Basis function not normalized: Center (as ordered in MOL file): 1 Angular Momentum type : p Offset within angular momentum : 1 : 1.4399227038 Basis function not normalized: Center (as ordered in MOL file): 2 Angular Momentum type : s Offset within angular momentum : 1 : 1.7013118403 Nuclear repulsion energy : 9.1511153696 a.u. required memory for a1 array 4002504 words required memory for a2 array 2008856 words GETMEM: Allocated 30 MB of memory in. @MOLECU-I, One electron integrals required 0.01000 seconds. @TWOEL-I, 3047 integrals of symmetry type I I I I @TWOEL-I, 5200 integrals of symmetry type I J I J @TWOEL-I, 3309 integrals of symmetry type I I J J @TWOEL-I, 1891 integrals of symmetry type I J K L @TWOEL-I, Total number of 2-e integrals 13447. @MOLECU-I, Two electron integrals required 0.07000 seconds. @CHECKOUT-I, Total execution time : 0.0900 seconds. in runit xvmol 0 GETMEM: Allocated 24 MB of memory in. @CHECKOUT-I, Total execution time : 0.0000 seconds. in runit xvmol2ja 0 There are 25 functions in the AO basis. There are 4 irreducible representations. Irrep # of functions 1 12 2 4 3 7 4 2 Parameters for SCF calculation: SCF reference function: RHF Maximum number of iterations: 150 Full symmetry point group: C2v Computational point group: C2v Initial density matrix: MOREAD SCF convergence tolerance: 10**(-12) DIIS convergence acceleration: ON Latest start for DIIS: 8 DIIS order: 6 Memory information: 73338 words required. Fock matrices are constructed from AO integral file. GETMEM: Allocated 0 MB of memory in. Initialization and symmetry analysis required 0.000 seconds. @INITGES-I, Occupancies from core Hamiltonian: Alpha population by irrep: 3 1 1 0 Beta population by irrep: 3 1 1 0 -------------------------------------------------------------------- Iteration Total Energy Largest Density Difference -------------------------------------------------------------------- processed 3047 ao basis integrals from 6 buffers. processed 3309 ao basis integrals from 6 buffers. processed 5200 ao basis integrals from 9 buffers. 0 9.1511153696 0.0000000000D+00 current occupation vector 3 1 1 0 3 1 1 0 processed 3047 ao basis integrals from 6 buffers. processed 3309 ao basis integrals from 6 buffers. processed 5200 ao basis integrals from 9 buffers. 1 -67.9424545370 0.2682699053D+01 largest error matrix element: 0.3960863323D+01 norm of error vector: 0.1041614860D+02 current occupation vector 3 1 1 0 3 1 1 0 processed 3047 ao basis integrals from 6 buffers. processed 3309 ao basis integrals from 6 buffers. processed 5200 ao basis integrals from 9 buffers. 2 -69.7211852814 0.5515983035D+01 largest error matrix element: -0.1522850074D+01 norm of error vector: 0.5262342065D+01 current occupation vector 3 0 2 0 3 0 2 0 processed 3047 ao basis integrals from 6 buffers. processed 3309 ao basis integrals from 6 buffers. processed 5200 ao basis integrals from 9 buffers. 3 -73.1566897670 0.5511237045D+01 largest error matrix element: -0.1420638222D+01 norm of error vector: 0.5241637957D+01 current occupation vector 3 1 1 0 3 1 1 0 processed 3047 ao basis integrals from 6 buffers. processed 3309 ao basis integrals from 6 buffers. processed 5200 ao basis integrals from 9 buffers. 4 -73.3640367572 0.3013027150D+01 largest error matrix element: 0.1134218005D+01 norm of error vector: 0.3963416631D+01 current occupation vector 4 0 1 0 4 0 1 0 processed 3047 ao basis integrals from 6 buffers. processed 3309 ao basis integrals from 6 buffers. processed 5200 ao basis integrals from 9 buffers. 5 -74.6267217284 0.2900188871D+01 largest error matrix element: 0.1148785607D+01 norm of error vector: 0.3906101273D+01 current occupation vector 3 1 1 0 3 1 1 0 processed 3047 ao basis integrals from 6 buffers. processed 3309 ao basis integrals from 6 buffers. processed 5200 ao basis integrals from 9 buffers. 6 -75.4842909500 0.1093475785D+01 largest error matrix element: 0.7899946203D+00 norm of error vector: 0.2413695232D+01 current occupation vector 3 1 1 0 3 1 1 0 processed 3047 ao basis integrals from 6 buffers. processed 3309 ao basis integrals from 6 buffers. processed 5200 ao basis integrals from 9 buffers. 7 -75.8248193741 0.5976287933D+00 largest error matrix element: -0.4629588748D+00 norm of error vector: 0.1549398589D+01 current occupation vector 3 1 1 0 3 1 1 0 processed 3047 ao basis integrals from 6 buffers. processed 3309 ao basis integrals from 6 buffers. processed 5200 ao basis integrals from 9 buffers. 8 -75.9479662114 0.3791019728D+00 largest error matrix element: 0.2902710008D+00 norm of error vector: 0.8891356497D+00 current occupation vector 3 1 1 0 3 1 1 0 processed 3047 ao basis integrals from 6 buffers. processed 3309 ao basis integrals from 6 buffers. processed 5200 ao basis integrals from 9 buffers. 9 -76.0140215760 0.1392321045D+00 largest error matrix element: 0.2234057409D-02 norm of error vector: 0.6775793707D-02 current occupation vector 3 1 1 0 3 1 1 0 processed 3047 ao basis integrals from 6 buffers. processed 3309 ao basis integrals from 6 buffers. processed 5200 ao basis integrals from 9 buffers. 10 -76.0140322272 0.2210723338D-02 largest error matrix element: 0.1171553212D-02 norm of error vector: 0.2829565652D-02 current occupation vector 3 1 1 0 3 1 1 0 processed 3047 ao basis integrals from 6 buffers. processed 3309 ao basis integrals from 6 buffers. processed 5200 ao basis integrals from 9 buffers. 11 -76.0140336360 0.9201004270D-03 largest error matrix element: -0.1229628481D-03 norm of error vector: 0.3347066712D-03 current occupation vector 3 1 1 0 3 1 1 0 processed 3047 ao basis integrals from 6 buffers. processed 3309 ao basis integrals from 6 buffers. processed 5200 ao basis integrals from 9 buffers. 12 -76.0140336706 0.1484209688D-03 largest error matrix element: -0.1795890380D-04 norm of error vector: 0.4462110060D-04 current occupation vector 3 1 1 0 3 1 1 0 processed 3047 ao basis integrals from 6 buffers. processed 3309 ao basis integrals from 6 buffers. processed 5200 ao basis integrals from 9 buffers. 13 -76.0140336710 0.1775702711D-04 largest error matrix element: -0.2595329967D-05 norm of error vector: 0.6794394906D-05 current occupation vector 3 1 1 0 3 1 1 0 processed 3047 ao basis integrals from 6 buffers. processed 3309 ao basis integrals from 6 buffers. processed 5200 ao basis integrals from 9 buffers. 14 -76.0140336710 0.2834612401D-05 largest error matrix element: 0.4919176007D-06 norm of error vector: 0.1200820942D-05 current occupation vector 3 1 1 0 3 1 1 0 processed 3047 ao basis integrals from 6 buffers. processed 3309 ao basis integrals from 6 buffers. processed 5200 ao basis integrals from 9 buffers. 15 -76.0140336710 0.5090199170D-06 largest error matrix element: -0.1046414761D-06 norm of error vector: 0.3226724689D-06 current occupation vector 3 1 1 0 3 1 1 0 processed 3047 ao basis integrals from 6 buffers. processed 3309 ao basis integrals from 6 buffers. processed 5200 ao basis integrals from 9 buffers. 16 -76.0140336710 0.1058168464D-06 largest error matrix element: 0.1852053804D-07 norm of error vector: 0.6326347175D-07 current occupation vector 3 1 1 0 3 1 1 0 processed 3047 ao basis integrals from 6 buffers. processed 3309 ao basis integrals from 6 buffers. processed 5200 ao basis integrals from 9 buffers. 17 -76.0140336710 0.3046565367D-07 largest error matrix element: 0.3313673825D-08 norm of error vector: 0.1112083385D-07 current occupation vector 3 1 1 0 3 1 1 0 processed 3047 ao basis integrals from 6 buffers. processed 3309 ao basis integrals from 6 buffers. processed 5200 ao basis integrals from 9 buffers. 18 -76.0140336710 0.3973326779D-08 largest error matrix element: -0.1719990736D-08 norm of error vector: 0.4889960875D-08 current occupation vector 3 1 1 0 3 1 1 0 processed 3047 ao basis integrals from 6 buffers. processed 3309 ao basis integrals from 6 buffers. processed 5200 ao basis integrals from 9 buffers. 19 -76.0140336710 0.1271665884D-08 largest error matrix element: -0.1768235477D-09 norm of error vector: 0.4669749512D-09 current occupation vector 3 1 1 0 3 1 1 0 processed 3047 ao basis integrals from 6 buffers. processed 3309 ao basis integrals from 6 buffers. processed 5200 ao basis integrals from 9 buffers. 20 -76.0140336710 0.1459548593D-09 largest error matrix element: -0.3271931162D-10 norm of error vector: 0.1115341310D-09 current occupation vector 3 1 1 0 3 1 1 0 processed 3047 ao basis integrals from 6 buffers. processed 3309 ao basis integrals from 6 buffers. processed 5200 ao basis integrals from 9 buffers. 21 -76.0140336710 0.4006256438D-10 largest error matrix element: 0.8873119921D-11 norm of error vector: 0.2184551932D-10 current occupation vector 3 1 1 0 3 1 1 0 processed 3047 ao basis integrals from 6 buffers. processed 3309 ao basis integrals from 6 buffers. processed 5200 ao basis integrals from 9 buffers. 22 -76.0140336710 0.9319767180D-11 largest error matrix element: -0.1757127418D-11 norm of error vector: 0.3483228519D-11 current occupation vector 3 1 1 0 3 1 1 0 processed 3047 ao basis integrals from 6 buffers. processed 3309 ao basis integrals from 6 buffers. processed 5200 ao basis integrals from 9 buffers. 23 -76.0140336710 0.1763811319D-11 largest error matrix element: -0.2280666478D-12 norm of error vector: 0.5821971327D-12 current occupation vector 3 1 1 0 3 1 1 0 SCF has converged. processed 3047 ao basis integrals from 6 buffers. processed 3309 ao basis integrals from 6 buffers. processed 5200 ao basis integrals from 9 buffers. E(SCF)= -76.0140336710 0.2629008122D-12 Eigenvector printing suppressed. @PUTMOS-I, Writing converged MOs to NEWMOS. @PUTMOS-I, Symmetry 1 Full 3 Partial 0 @PUTMOS-I, Symmetry 2 Full 1 Partial 0 @PUTMOS-I, Symmetry 3 Full 1 Partial 3 @PUTMOS-I, Symmetry 4 Full 0 Partial 2 @PUTMOS-I, NEWMOS already exists and will be deleted. @PRJDEN-I, Analyzing reference function density. Trace of projected alpha density matrix = 1.000000000 Alpha part of wavefunction is symmetric. ORBITAL EIGENVALUES (ALPHA) (1H = 27.2116089 eV) MO # E(hartree) E(eV) FULLSYM COMPSYM ---- -------------------- -------------------- ------- --------- 1 1 -20.5530485676 -559.2815190525 A1 A1 (1) 2 2 -1.3322077665 -36.2515166969 A1 A1 (1) 3 17 -0.6932441662 -18.8642891133 B2 B2 (3) 4 3 -0.5689870064 -15.4830518786 A1 A1 (1) 5 13 -0.4935260674 -13.4296383205 B1 B1 (2) +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ 6 4 0.1912234838 5.2034986516 A1 A1 (1) 7 18 0.2561883526 6.9712972527 B2 B2 (3) 8 19 0.7865600655 21.4035648695 B2 B2 (3) 9 5 0.8769109187 23.8621569478 A1 A1 (1) 10 6 1.1732396334 31.9257380334 A1 A1 (1) 11 14 1.2026431058 32.7258538259 B1 B1 (2) 12 20 1.2714944610 34.5994099733 B2 B2 (3) 13 7 1.5518931391 42.2295091353 A1 A1 (1) 14 24 1.6043800440 43.6577622624 A2 A2 (4) 15 15 1.7995640008 48.9690317570 B1 B1 (2) 16 8 2.0333525683 55.3307948182 A1 A1 (1) 17 21 2.0684246216 56.2851618145 B2 B2 (3) 18 22 2.5502605746 69.3966933165 B2 B2 (3) 19 9 2.6102322716 71.0286196791 A1 A1 (1) 20 16 3.3369744173 90.8044427073 B1 B1 (2) 21 25 3.3775260856 91.9079188458 A2 A2 (4) 22 10 3.5747683469 97.2751981167 A1 A1 (1) 23 11 3.9403975958 107.2245582363 A1 A1 (1) 24 23 4.2417531726 115.4249283277 B2 B2 (3) 25 12 26.0913435377 709.9874356764 A1 A1 (1) VSCF finished. @CHECKOUT-I, Total execution time : 0.0300 seconds. in runit xvscf 0 GETMEM: Allocated 24 MB of memory in. Full RHF integral transformation Transformation of IIII integrals : 1 pass through the AO integral file was required. 3047 AO integrals were read. 3548 MO integrals were written to HF2. Transformation of IIJJ integrals : 1 pass through the AO integral file was required. 3309 AO integrals were read. 3592 MO integrals were written to HF2. Transformation of IJIJ integrals : 1 pass through the AO integral file was required. 5200 AO integrals were read. 5593 MO integrals were written to HF2. Transformation of IJKL integrals : 1 pass through the AO integral file was required. 1891 AO integrals were read. 2016 MO integrals were written to HF2. Summary of active molecular orbitals: ------------------------------------------------------------------------ Index Eigenvalue Symmetry Index Eigenvalue Symmetry ------------------------------------------------------------------------ 1 -20.5530486 1 14 26.0913435 1 2 -1.3322078 1 15 1.2026431 2 3 -0.5689870 1 16 1.7995640 2 4 -0.4935261 2 17 3.3369744 2 5 -0.6932442 3 18 0.2561884 3 6 0.1912235 1 19 0.7865601 3 7 0.8769109 1 20 1.2714945 3 8 1.1732396 1 21 2.0684246 3 9 1.5518931 1 22 2.5502606 3 10 2.0333526 1 23 4.2417532 3 11 2.6102323 1 24 1.6043800 4 12 3.5747683 1 25 3.3775261 4 13 3.9403976 1 ------------------------------------------------------------------------ @CHECKOUT-I, Total execution time : 0.0200 seconds. in runit xvtran 0 GETMEM: Allocated 24 MB of memory in. Processing integrals for CCSD calculation. @GMOIAA-I, Processing MO integrals for spin case AA. @GMOIAA-I, Generation of integral list completed. TYPE NUMBER ---- -------- PPPP 6126 PPPH 5760 PPHH 1431 PHPH 933 PHHH 450 HHHH 49 TOTAL 14749 compressed abcd list will be used compressed abcd list will be used @FORMT2-I, Second-order MBPT correlation energies: ---------------------------------------------- E(SCF) = -76.014033670975 a.u. E2(AA) = -0.026022904648 a.u. E2(AB) = -0.165366618284 a.u. E2(TOT) = -0.217412427579 a.u. Total MBPT(2) energy = -76.231446098554 a.u. ---------------------------------------------- Largest T2 amplitudes for spin case AB: _ _ _ _ _ _ i j a b i j a b i j a b ----------------------------------------------------------------------------- [ 4 4 15 15]-0.04707 [ 3 3 8 8]-0.03220 [ 5 5 19 19]-0.03024 [ 4 3 15 8]-0.02923 [ 3 4 8 15]-0.02923 [ 5 5 18 18]-0.02711 [ 5 4 20 15]-0.02383 [ 4 5 15 20]-0.02383 [ 5 4 18 15]-0.02318 [ 4 5 15 18]-0.02318 [ 5 5 7 7]-0.02309 [ 5 5 20 20]-0.02213 [ 3 3 19 19]-0.02200 [ 5 3 18 8]-0.01873 [ 3 5 8 18]-0.01873 ----------------------------------------------------------------------------- Norm of T2AB vector ( 2762 symmetry allowed elements): 0.1942218390. ----------------------------------------------------------------------------- @CHECKOUT-I, Total execution time : 0.0100 seconds. in runit xintprc 0 GETMEM: Allocated 24 MB of memory in. CCSD energy will be calculated. Correlation energies computed from initial T amplitudes: Initial T amplitudes: Largest T2 amplitudes for spin case AB: _ _ _ _ _ _ i j a b i j a b i j a b ----------------------------------------------------------------------------- [ 4 4 15 15]-0.04707 [ 3 3 8 8]-0.03220 [ 5 5 19 19]-0.03024 [ 4 3 15 8]-0.02923 [ 3 4 8 15]-0.02923 [ 5 5 18 18]-0.02711 [ 5 4 20 15]-0.02383 [ 4 5 15 20]-0.02383 [ 5 4 18 15]-0.02318 [ 4 5 15 18]-0.02318 [ 5 5 7 7]-0.02309 [ 5 5 20 20]-0.02213 [ 3 3 19 19]-0.02200 [ 5 3 18 8]-0.01873 [ 3 5 8 18]-0.01873 ----------------------------------------------------------------------------- Norm of T2AB vector ( 2762 symmetry allowed elements): 0.1942218390. ----------------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0260229 a.u. The AB contribution to the correlation energy is: -0.1653666 a.u. The total correlation energy is -0.217412427579 a.u. W(mnij) AB contribution = 0.0285671097 a.u. W(abef) AB contribution = 0.0311518638 a.u. W(mbej) AB contribution = -0.0753462261 a.u. After 1 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0003462979 0.0058647425 5 22 T2 AA 0.0000207917 0.0034383827 5 4 18 15 T2 AB 0.0000084625-0.0036855286 5 5 19 19 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0239263 a.u. The AB contribution to the correlation energy is: -0.1748341 a.u. The total correlation energy is -0.222686650851 a.u. Convergence information after 1 iterations: Largest element of residual vector : 0.58647425E-02. Largest element of DIIS residual : 0.58647425E-02. W(mnij) AB contribution = 0.0325687969 a.u. W(abef) AB contribution = 0.0355670223 a.u. W(mbej) AB contribution = -0.0910043599 a.u. After 2 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000662107-0.0008754030 2 6 T2 AA 0.0000034499 0.0005356500 4 3 15 8 T2 AB 0.0000033202-0.0018435944 5 5 18 18 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0235399 a.u. The AB contribution to the correlation energy is: -0.1789475 a.u. The total correlation energy is -0.226027179635 a.u. Convergence information after 2 iterations: Largest element of residual vector : -0.18435944E-02. Largest element of DIIS residual : -0.21816266E-02. W(mnij) AB contribution = 0.0352841434 a.u. W(abef) AB contribution = 0.0384184470 a.u. W(mbej) AB contribution = -0.1000743001 a.u. After 3 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000328845 0.0008195455 3 6 T2 AA 0.0000015864 0.0002810417 5 4 18 15 T2 AB 0.0000007568-0.0003601678 5 5 19 18 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0232711 a.u. The AB contribution to the correlation energy is: -0.1803822 a.u. The total correlation energy is -0.226924378887 a.u. Convergence information after 3 iterations: Largest element of residual vector : 0.81954552E-03. Largest element of DIIS residual : 0.70429226E-03. W(mnij) AB contribution = 0.0358557277 a.u. W(abef) AB contribution = 0.0390115730 a.u. W(mbej) AB contribution = -0.1021941605 a.u. After 4 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000061720 0.0001612047 3 6 T2 AA 0.0000002374-0.0000360025 5 3 18 7 T2 AB 0.0000001798-0.0001324580 5 5 18 18 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0231929 a.u. The AB contribution to the correlation energy is: -0.1808160 a.u. The total correlation energy is -0.227201735316 a.u. Convergence information after 4 iterations: Largest element of residual vector : 0.16120468E-03. Largest element of DIIS residual : 0.93054115E-04. W(mnij) AB contribution = 0.0359253337 a.u. W(abef) AB contribution = 0.0390783850 a.u. W(mbej) AB contribution = -0.1024307383 a.u. After 5 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000033489 0.0001143824 3 6 T2 AA 0.0000000509-0.0000104713 5 3 18 7 T2 AB 0.0000000373 0.0000226461 5 5 6 6 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0231791 a.u. The AB contribution to the correlation energy is: -0.1808605 a.u. The total correlation energy is -0.227218612075 a.u. Convergence information after 5 iterations: Largest element of residual vector : 0.11438241E-03. Largest element of DIIS residual : 0.76978902E-04. Largest T1 amplitudes for spin case AA: i a i a i a ----------------------------------------------------------------------------- [ 5 22 ] 0.00711 [ 3 6 ] 0.00695 [ 5 18 ]-0.00584 [ 5 20 ] 0.00523 [ 3 11 ]-0.00478 [ 2 8 ]-0.00425 [ 2 6 ]-0.00373 [ 3 7 ] 0.00305 [ 4 16 ]-0.00298 [ 3 9 ] 0.00290 [ 2 11 ] 0.00283 [ 4 15 ]-0.00281 [ 2 10 ] 0.00236 [ 5 19 ]-0.00199 [ 2 13 ] 0.00087 ----------------------------------------------------------------------------- Norm of T1AA vector ( 36 symmetry allowed elements): 0.0164259198. ----------------------------------------------------------------------------- Largest T2 amplitudes for spin case AB: _ _ _ _ _ _ i j a b i j a b i j a b ----------------------------------------------------------------------------- [ 4 4 15 15]-0.05125 [ 5 5 19 19]-0.03624 [ 3 3 8 8]-0.03477 [ 5 5 18 18]-0.03041 [ 4 3 15 8]-0.02855 [ 3 4 8 15]-0.02855 [ 5 5 7 7]-0.02788 [ 3 3 19 19]-0.02597 [ 5 4 20 15]-0.02330 [ 4 5 15 20]-0.02330 [ 5 5 20 20]-0.02275 [ 5 4 18 15]-0.02180 [ 4 5 15 18]-0.02180 [ 5 3 7 19] 0.02158 [ 3 5 19 7] 0.02158 ----------------------------------------------------------------------------- Norm of T2AB vector ( 2762 symmetry allowed elements): 0.2164358031. ----------------------------------------------------------------------------- W(mnij) AB contribution = 0.0359352823 a.u. W(abef) AB contribution = 0.0390892919 a.u. W(mbej) AB contribution = -0.1024669287 a.u. After 6 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000011832 0.0000396343 3 6 T2 AA 0.0000000133-0.0000026555 5 3 18 7 T2 AB 0.0000000117 0.0000087946 5 5 6 6 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0231767 a.u. The AB contribution to the correlation energy is: -0.1808676 a.u. The total correlation energy is -0.227221032025 a.u. Convergence information after 6 iterations: Largest element of residual vector : 0.39634335E-04. Largest element of DIIS residual : 0.16852203E-04. W(mnij) AB contribution = 0.0359320048 a.u. W(abef) AB contribution = 0.0390861177 a.u. W(mbej) AB contribution = -0.1024558386 a.u. After 7 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000004349 0.0000149594 3 6 T2 AA 0.0000000049 0.0000010232 4 3 15 6 T2 AB 0.0000000026-0.0000016861 3 3 6 6 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0231772 a.u. The AB contribution to the correlation energy is: -0.1808661 a.u. The total correlation energy is -0.227220404197 a.u. Convergence information after 7 iterations: Largest element of residual vector : 0.14959435E-04. Largest element of DIIS residual : 0.39677775E-05. W(mnij) AB contribution = 0.0359327858 a.u. W(abef) AB contribution = 0.0390870269 a.u. W(mbej) AB contribution = -0.1024581936 a.u. After 8 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000632 0.0000021299 3 6 T2 AA 0.0000000019 0.0000004849 5 3 18 6 T2 AB 0.0000000011 0.0000010644 5 5 18 18 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0231772 a.u. The AB contribution to the correlation energy is: -0.1808662 a.u. The total correlation energy is -0.227220580894 a.u. Convergence information after 8 iterations: Largest element of residual vector : 0.21298622E-05. Largest element of DIIS residual : 0.72466371E-06. W(mnij) AB contribution = 0.0359324787 a.u. W(abef) AB contribution = 0.0390867051 a.u. W(mbej) AB contribution = -0.1024571372 a.u. After 9 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000115 0.0000003756 3 6 T2 AA 0.0000000005 0.0000001139 5 3 18 6 T2 AB 0.0000000003-0.0000002483 5 5 6 6 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0231772 a.u. The AB contribution to the correlation energy is: -0.1808661 a.u. The total correlation energy is -0.227220552932 a.u. Convergence information after 9 iterations: Largest element of residual vector : 0.37556635E-06. Largest element of DIIS residual : -0.15691909E-06. W(mnij) AB contribution = 0.0359324592 a.u. W(abef) AB contribution = 0.0390866835 a.u. W(mbej) AB contribution = -0.1024570342 a.u. After 10 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000024 0.0000000688 3 6 T2 AA 0.0000000001 0.0000000248 5 3 19 6 T2 AB 0.0000000001 0.0000000517 5 5 18 18 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0231772 a.u. The AB contribution to the correlation energy is: -0.1808660 a.u. The total correlation energy is -0.227220529511 a.u. Convergence information after 10 iterations: Largest element of residual vector : 0.68842304E-07. Largest element of DIIS residual : -0.49716248E-07. Largest T1 amplitudes for spin case AA: i a i a i a ----------------------------------------------------------------------------- [ 5 22 ] 0.00711 [ 3 6 ] 0.00704 [ 5 18 ]-0.00582 [ 5 20 ] 0.00523 [ 3 11 ]-0.00478 [ 2 8 ]-0.00425 [ 2 6 ]-0.00371 [ 3 7 ] 0.00307 [ 4 16 ]-0.00297 [ 3 9 ] 0.00290 [ 2 11 ] 0.00283 [ 4 15 ]-0.00281 [ 2 10 ] 0.00236 [ 5 19 ]-0.00198 [ 2 13 ] 0.00087 ----------------------------------------------------------------------------- Norm of T1AA vector ( 36 symmetry allowed elements): 0.0164599809. ----------------------------------------------------------------------------- Largest T2 amplitudes for spin case AB: _ _ _ _ _ _ i j a b i j a b i j a b ----------------------------------------------------------------------------- [ 4 4 15 15]-0.05124 [ 5 5 19 19]-0.03624 [ 3 3 8 8]-0.03476 [ 5 5 18 18]-0.03041 [ 4 3 15 8]-0.02854 [ 3 4 8 15]-0.02854 [ 5 5 7 7]-0.02787 [ 3 3 19 19]-0.02598 [ 5 4 20 15]-0.02330 [ 4 5 15 20]-0.02330 [ 5 5 20 20]-0.02275 [ 5 4 18 15]-0.02180 [ 4 5 15 18]-0.02180 [ 5 3 7 19] 0.02158 [ 3 5 19 7] 0.02158 ----------------------------------------------------------------------------- Norm of T2AB vector ( 2762 symmetry allowed elements): 0.2164285751. ----------------------------------------------------------------------------- W(mnij) AB contribution = 0.0359324355 a.u. W(abef) AB contribution = 0.0390866599 a.u. W(mbej) AB contribution = -0.1024569573 a.u. After 11 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000005-0.0000000113 3 6 T2 AA 0.0000000000 0.0000000033 5 3 18 6 T2 AB 0.0000000000-0.0000000103 3 3 18 18 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0231773 a.u. The AB contribution to the correlation energy is: -0.1808660 a.u. The total correlation energy is -0.227220524757 a.u. Convergence information after 11 iterations: Largest element of residual vector : -0.11270483E-07. Largest element of DIIS residual : -0.92106314E-08. W(mnij) AB contribution = 0.0359324359 a.u. W(abef) AB contribution = 0.0390866604 a.u. W(mbej) AB contribution = -0.1024569573 a.u. After 12 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000002 0.0000000037 3 6 T2 AA 0.0000000000 0.0000000007 5 3 18 6 T2 AB 0.0000000000 0.0000000030 3 3 6 6 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0231773 a.u. The AB contribution to the correlation energy is: -0.1808660 a.u. The total correlation energy is -0.227220524020 a.u. Convergence information after 12 iterations: Largest element of residual vector : 0.36652780E-08. Largest element of DIIS residual : 0.24246799E-08. W(mnij) AB contribution = 0.0359324354 a.u. W(abef) AB contribution = 0.0390866599 a.u. W(mbej) AB contribution = -0.1024569555 a.u. After 13 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000000 0.0000000007 3 6 T2 AA 0.0000000000 0.0000000001 3 2 8 6 T2 AB 0.0000000000-0.0000000006 3 3 18 18 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0231773 a.u. The AB contribution to the correlation energy is: -0.1808660 a.u. The total correlation energy is -0.227220523895 a.u. Convergence information after 13 iterations: Largest element of residual vector : 0.67844204E-09. Largest element of DIIS residual : -0.40257110E-09. W(mnij) AB contribution = 0.0359324354 a.u. W(abef) AB contribution = 0.0390866599 a.u. W(mbej) AB contribution = -0.1024569555 a.u. After 14 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000000 0.0000000006 3 6 T2 AA 0.0000000000 0.0000000000 5 2 19 6 T2 AB 0.0000000000 0.0000000001 5 5 6 6 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0231773 a.u. The AB contribution to the correlation energy is: -0.1808660 a.u. The total correlation energy is -0.227220523925 a.u. Convergence information after 14 iterations: Largest element of residual vector : 0.56308882E-09. Largest element of DIIS residual : 0.35254866E-09. W(mnij) AB contribution = 0.0359324354 a.u. W(abef) AB contribution = 0.0390866600 a.u. W(mbej) AB contribution = -0.1024569556 a.u. After 15 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000000 0.0000000002 3 6 T2 AA 0.0000000000 0.0000000000 5 3 18 7 T2 AB 0.0000000000 0.0000000000 5 3 6 18 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0231773 a.u. The AB contribution to the correlation energy is: -0.1808660 a.u. The total correlation energy is -0.227220523931 a.u. Convergence information after 15 iterations: Largest element of residual vector : 0.16004898E-09. Largest element of DIIS residual : 0.49924483E-10. Largest T1 amplitudes for spin case AA: i a i a i a ----------------------------------------------------------------------------- [ 5 22 ] 0.00711 [ 3 6 ] 0.00704 [ 5 18 ]-0.00582 [ 5 20 ] 0.00523 [ 3 11 ]-0.00478 [ 2 8 ]-0.00425 [ 2 6 ]-0.00371 [ 3 7 ] 0.00307 [ 4 16 ]-0.00297 [ 3 9 ] 0.00290 [ 2 11 ] 0.00283 [ 4 15 ]-0.00281 [ 2 10 ] 0.00236 [ 5 19 ]-0.00198 [ 2 13 ] 0.00087 ----------------------------------------------------------------------------- Norm of T1AA vector ( 36 symmetry allowed elements): 0.0164599706. ----------------------------------------------------------------------------- Largest T2 amplitudes for spin case AB: _ _ _ _ _ _ i j a b i j a b i j a b ----------------------------------------------------------------------------- [ 4 4 15 15]-0.05124 [ 5 5 19 19]-0.03624 [ 3 3 8 8]-0.03476 [ 5 5 18 18]-0.03041 [ 4 3 15 8]-0.02854 [ 3 4 8 15]-0.02854 [ 5 5 7 7]-0.02787 [ 3 3 19 19]-0.02598 [ 5 4 20 15]-0.02330 [ 4 5 15 20]-0.02330 [ 5 5 20 20]-0.02275 [ 5 4 18 15]-0.02180 [ 4 5 15 18]-0.02180 [ 5 3 7 19] 0.02158 [ 3 5 19 7] 0.02158 ----------------------------------------------------------------------------- Norm of T2AB vector ( 2762 symmetry allowed elements): 0.2164285748. ----------------------------------------------------------------------------- W(mnij) AB contribution = 0.0359324354 a.u. W(abef) AB contribution = 0.0390866600 a.u. W(mbej) AB contribution = -0.1024569557 a.u. After 16 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000000 0.0000000000 3 6 T2 AA 0.0000000000 0.0000000000 5 4 18 15 T2 AB 0.0000000000 0.0000000000 3 5 18 6 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0231773 a.u. The AB contribution to the correlation energy is: -0.1808660 a.u. The total correlation energy is -0.227220523939 a.u. Convergence information after 16 iterations: Largest element of residual vector : 0.43470958E-10. Largest element of DIIS residual : 0.15275610E-10. W(mnij) AB contribution = 0.0359324355 a.u. W(abef) AB contribution = 0.0390866600 a.u. W(mbej) AB contribution = -0.1024569557 a.u. After 17 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000000 0.0000000000 3 6 T2 AA 0.0000000000 0.0000000000 5 4 18 15 T2 AB 0.0000000000 0.0000000000 5 5 6 6 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0231773 a.u. The AB contribution to the correlation energy is: -0.1808660 a.u. The total correlation energy is -0.227220523941 a.u. Convergence information after 17 iterations: Largest element of residual vector : 0.63613377E-11. Largest element of DIIS residual : 0.26849053E-11. W(mnij) AB contribution = 0.0359324355 a.u. W(abef) AB contribution = 0.0390866600 a.u. W(mbej) AB contribution = -0.1024569557 a.u. After 18 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000000 0.0000000000 5 18 T2 AA 0.0000000000 0.0000000000 5 3 19 6 T2 AB 0.0000000000 0.0000000000 5 5 6 6 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0231773 a.u. The AB contribution to the correlation energy is: -0.1808660 a.u. The total correlation energy is -0.227220523942 a.u. Convergence information after 18 iterations: Largest element of residual vector : 0.13630676E-11. Largest element of DIIS residual : -0.83912631E-12. W(mnij) AB contribution = 0.0359324355 a.u. W(abef) AB contribution = 0.0390866600 a.u. W(mbej) AB contribution = -0.1024569557 a.u. After 19 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000000 0.0000000000 3 6 T2 AA 0.0000000000 0.0000000000 5 3 18 6 T2 AB 0.0000000000 0.0000000000 3 3 6 6 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0231773 a.u. The AB contribution to the correlation energy is: -0.1808660 a.u. The total correlation energy is -0.227220523942 a.u. Convergence information after 19 iterations: Largest element of residual vector : 0.57487001E-12. Largest element of DIIS residual : 0.36768736E-12. Amplitude equations converged in 19iterations. The AA contribution to the correlation energy is: -0.0231773 a.u. The AB contribution to the correlation energy is: -0.1808660 a.u. The total correlation energy is -0.227220523942 a.u. The CC iterations have converged. Summary of iterative solution of CC equations ----------------------------------------------------------- Correlation Total Iteration Energy Energy ----------------------------------------------------------- 0 -0.217412427579 -76.231446098554 DIIS 1 -0.222686650851 -76.236720321826 DIIS 2 -0.226027179635 -76.240060850610 DIIS 3 -0.226924378887 -76.240958049862 DIIS 4 -0.227201735316 -76.241235406291 DIIS 5 -0.227218612075 -76.241252283050 DIIS 6 -0.227221032025 -76.241254703000 DIIS 7 -0.227220404197 -76.241254075172 DIIS 8 -0.227220580894 -76.241254251869 DIIS 9 -0.227220552932 -76.241254223907 DIIS 10 -0.227220529511 -76.241254200486 DIIS 11 -0.227220524757 -76.241254195732 DIIS 12 -0.227220524020 -76.241254194995 DIIS 13 -0.227220523895 -76.241254194870 DIIS 14 -0.227220523925 -76.241254194900 DIIS 15 -0.227220523931 -76.241254194906 DIIS 16 -0.227220523939 -76.241254194914 DIIS 17 -0.227220523941 -76.241254194916 DIIS 18 -0.227220523942 -76.241254194917 DIIS 19 -0.227220523942 -76.241254194917 DIIS ----------------------------------------------------------- A miracle has come to pass. The CC iterations have converged. @CHECKOUT-I, Total execution time : 0.1300 seconds. in runit xvcc 0 GETMEM: Allocated 24 MB of memory in. there are 1 more gradients @CHECKOUT-I, Total execution time : 0.0000 seconds. in runit xsymcor 0 JODA beginning optimization cycle # 7. 1 O 8 15.99491 2 H 1 1.00783 3 H 1 1.00783 Rotational constants (in cm-1): 9.4149832659 14.7344335656 26.0787182204 Rotational constants (in MHz): 282254.1370749532 441727.2674723659 781820.4132080703 @SYMMETRY-I, Point group has changed to C2v . There are 25 basis functions. in runit xjoda 0 One- and two-electron integrals over symmetry-adapted AOs are calculated. Spherical harmonics are used. Integrals less than 0.10E-13 are neglected. Basis function not normalized: Center (as ordered in MOL file): 1 Angular Momentum type : s Offset within angular momentum : 1 : 1.2653122098 Basis function not normalized: Center (as ordered in MOL file): 1 Angular Momentum type : p Offset within angular momentum : 1 : 1.4399227038 Basis function not normalized: Center (as ordered in MOL file): 2 Angular Momentum type : s Offset within angular momentum : 1 : 1.7013118403 Nuclear repulsion energy : 9.1369482034 a.u. required memory for a1 array 4002504 words required memory for a2 array 2008856 words GETMEM: Allocated 30 MB of memory in. @MOLECU-I, One electron integrals required 0.01000 seconds. @TWOEL-I, 3047 integrals of symmetry type I I I I @TWOEL-I, 5200 integrals of symmetry type I J I J @TWOEL-I, 3309 integrals of symmetry type I I J J @TWOEL-I, 1891 integrals of symmetry type I J K L @TWOEL-I, Total number of 2-e integrals 13447. @MOLECU-I, Two electron integrals required 0.07000 seconds. @CHECKOUT-I, Total execution time : 0.0900 seconds. in runit xvmol 0 GETMEM: Allocated 24 MB of memory in. @CHECKOUT-I, Total execution time : 0.0100 seconds. in runit xvmol2ja 0 There are 25 functions in the AO basis. There are 4 irreducible representations. Irrep # of functions 1 12 2 4 3 7 4 2 Parameters for SCF calculation: SCF reference function: RHF Maximum number of iterations: 150 Full symmetry point group: C2v Computational point group: C2v Initial density matrix: MOREAD SCF convergence tolerance: 10**(-12) DIIS convergence acceleration: ON Latest start for DIIS: 8 DIIS order: 6 Memory information: 73338 words required. Fock matrices are constructed from AO integral file. GETMEM: Allocated 0 MB of memory in. Initialization and symmetry analysis required 0.000 seconds. @INITGES-I, Occupancies from core Hamiltonian: Alpha population by irrep: 3 1 1 0 Beta population by irrep: 3 1 1 0 -------------------------------------------------------------------- Iteration Total Energy Largest Density Difference -------------------------------------------------------------------- processed 3047 ao basis integrals from 6 buffers. processed 3309 ao basis integrals from 6 buffers. processed 5200 ao basis integrals from 9 buffers. 0 9.1369482034 0.0000000000D+00 current occupation vector 3 1 1 0 3 1 1 0 processed 3047 ao basis integrals from 6 buffers. processed 3309 ao basis integrals from 6 buffers. processed 5200 ao basis integrals from 9 buffers. 1 -67.9451097718 0.2682524873D+01 largest error matrix element: 0.3960283674D+01 norm of error vector: 0.1041034326D+02 current occupation vector 3 1 1 0 3 1 1 0 processed 3047 ao basis integrals from 6 buffers. processed 3309 ao basis integrals from 6 buffers. processed 5200 ao basis integrals from 9 buffers. 2 -69.7212087125 0.5496113463D+01 largest error matrix element: 0.1523106316D+01 norm of error vector: 0.5262307682D+01 current occupation vector 3 0 2 0 3 0 2 0 processed 3047 ao basis integrals from 6 buffers. processed 3309 ao basis integrals from 6 buffers. processed 5200 ao basis integrals from 9 buffers. 3 -73.1531580291 0.5491388716D+01 largest error matrix element: -0.1421887088D+01 norm of error vector: 0.5241913337D+01 current occupation vector 3 1 1 0 3 1 1 0 processed 3047 ao basis integrals from 6 buffers. processed 3309 ao basis integrals from 6 buffers. processed 5200 ao basis integrals from 9 buffers. 4 -73.3608780909 0.3012569885D+01 largest error matrix element: 0.1135472376D+01 norm of error vector: 0.3965578772D+01 current occupation vector 4 0 1 0 4 0 1 0 processed 3047 ao basis integrals from 6 buffers. processed 3309 ao basis integrals from 6 buffers. processed 5200 ao basis integrals from 9 buffers. 5 -74.6226434352 0.2899813379D+01 largest error matrix element: -0.1150495595D+01 norm of error vector: 0.3909848265D+01 current occupation vector 3 1 1 0 3 1 1 0 processed 3047 ao basis integrals from 6 buffers. processed 3309 ao basis integrals from 6 buffers. processed 5200 ao basis integrals from 9 buffers. 6 -75.4809089735 0.1094839517D+01 largest error matrix element: 0.7925027092D+00 norm of error vector: 0.2419619555D+01 current occupation vector 3 1 1 0 3 1 1 0 processed 3047 ao basis integrals from 6 buffers. processed 3309 ao basis integrals from 6 buffers. processed 5200 ao basis integrals from 9 buffers. 7 -75.8229750240 0.5993725798D+00 largest error matrix element: 0.4651145396D+00 norm of error vector: 0.1556026582D+01 current occupation vector 3 1 1 0 3 1 1 0 processed 3047 ao basis integrals from 6 buffers. processed 3309 ao basis integrals from 6 buffers. processed 5200 ao basis integrals from 9 buffers. 8 -75.9470828556 0.3808053853D+00 largest error matrix element: -0.2921396073D+00 norm of error vector: 0.8941063623D+00 current occupation vector 3 1 1 0 3 1 1 0 processed 3047 ao basis integrals from 6 buffers. processed 3309 ao basis integrals from 6 buffers. processed 5200 ao basis integrals from 9 buffers. 9 -76.0139380077 0.1400025445D+00 largest error matrix element: 0.2271415629D-02 norm of error vector: 0.6882766459D-02 current occupation vector 3 1 1 0 3 1 1 0 processed 3047 ao basis integrals from 6 buffers. processed 3309 ao basis integrals from 6 buffers. processed 5200 ao basis integrals from 9 buffers. 10 -76.0139490343 0.2243901923D-02 largest error matrix element: 0.1188963927D-02 norm of error vector: 0.2866017640D-02 current occupation vector 3 1 1 0 3 1 1 0 processed 3047 ao basis integrals from 6 buffers. processed 3309 ao basis integrals from 6 buffers. processed 5200 ao basis integrals from 9 buffers. 11 -76.0139504865 0.9353313237D-03 largest error matrix element: -0.1257511489D-03 norm of error vector: 0.3411826754D-03 current occupation vector 3 1 1 0 3 1 1 0 processed 3047 ao basis integrals from 6 buffers. processed 3309 ao basis integrals from 6 buffers. processed 5200 ao basis integrals from 9 buffers. 12 -76.0139505225 0.1517252428D-03 largest error matrix element: -0.1840085796D-04 norm of error vector: 0.4552026464D-04 current occupation vector 3 1 1 0 3 1 1 0 processed 3047 ao basis integrals from 6 buffers. processed 3309 ao basis integrals from 6 buffers. processed 5200 ao basis integrals from 9 buffers. 13 -76.0139505229 0.1820360488D-04 largest error matrix element: -0.2645376354D-05 norm of error vector: 0.6957894754D-05 current occupation vector 3 1 1 0 3 1 1 0 processed 3047 ao basis integrals from 6 buffers. processed 3309 ao basis integrals from 6 buffers. processed 5200 ao basis integrals from 9 buffers. 14 -76.0139505229 0.2914210194D-05 largest error matrix element: -0.5187539474D-06 norm of error vector: 0.1260148263D-05 current occupation vector 3 1 1 0 3 1 1 0 processed 3047 ao basis integrals from 6 buffers. processed 3309 ao basis integrals from 6 buffers. processed 5200 ao basis integrals from 9 buffers. 15 -76.0139505229 0.5390081304D-06 largest error matrix element: -0.1090184169D-06 norm of error vector: 0.3378983484D-06 current occupation vector 3 1 1 0 3 1 1 0 processed 3047 ao basis integrals from 6 buffers. processed 3309 ao basis integrals from 6 buffers. processed 5200 ao basis integrals from 9 buffers. 16 -76.0139505229 0.1106647826D-06 largest error matrix element: 0.1896393891D-07 norm of error vector: 0.6569365389D-07 current occupation vector 3 1 1 0 3 1 1 0 processed 3047 ao basis integrals from 6 buffers. processed 3309 ao basis integrals from 6 buffers. processed 5200 ao basis integrals from 9 buffers. 17 -76.0139505229 0.3135277926D-07 largest error matrix element: -0.3391581715D-08 norm of error vector: 0.1152826099D-07 current occupation vector 3 1 1 0 3 1 1 0 processed 3047 ao basis integrals from 6 buffers. processed 3309 ao basis integrals from 6 buffers. processed 5200 ao basis integrals from 9 buffers. 18 -76.0139505229 0.4287945887D-08 largest error matrix element: -0.1761871853D-08 norm of error vector: 0.5035832027D-08 current occupation vector 3 1 1 0 3 1 1 0 processed 3047 ao basis integrals from 6 buffers. processed 3309 ao basis integrals from 6 buffers. processed 5200 ao basis integrals from 9 buffers. 19 -76.0139505229 0.1301699637D-08 largest error matrix element: 0.1791881857D-09 norm of error vector: 0.4766038715D-09 current occupation vector 3 1 1 0 3 1 1 0 processed 3047 ao basis integrals from 6 buffers. processed 3309 ao basis integrals from 6 buffers. processed 5200 ao basis integrals from 9 buffers. 20 -76.0139505229 0.1499272928D-09 largest error matrix element: 0.3385115380D-10 norm of error vector: 0.1149618136D-09 current occupation vector 3 1 1 0 3 1 1 0 processed 3047 ao basis integrals from 6 buffers. processed 3309 ao basis integrals from 6 buffers. processed 5200 ao basis integrals from 9 buffers. 21 -76.0139505229 0.4125050301D-10 largest error matrix element: -0.8992138329D-11 norm of error vector: 0.2212332625D-10 current occupation vector 3 1 1 0 3 1 1 0 processed 3047 ao basis integrals from 6 buffers. processed 3309 ao basis integrals from 6 buffers. processed 5200 ao basis integrals from 9 buffers. 22 -76.0139505229 0.9520828570D-11 largest error matrix element: 0.1795694218D-11 norm of error vector: 0.3582910440D-11 current occupation vector 3 1 1 0 3 1 1 0 processed 3047 ao basis integrals from 6 buffers. processed 3309 ao basis integrals from 6 buffers. processed 5200 ao basis integrals from 9 buffers. 23 -76.0139505229 0.1811772954D-11 largest error matrix element: -0.2279122025D-12 norm of error vector: 0.5927836005D-12 current occupation vector 3 1 1 0 3 1 1 0 SCF has converged. processed 3047 ao basis integrals from 6 buffers. processed 3309 ao basis integrals from 6 buffers. processed 5200 ao basis integrals from 9 buffers. E(SCF)= -76.0139505229 0.2694511281D-12 Eigenvector printing suppressed. @PUTMOS-I, Writing converged MOs to NEWMOS. @PUTMOS-I, Symmetry 1 Full 3 Partial 0 @PUTMOS-I, Symmetry 2 Full 1 Partial 0 @PUTMOS-I, Symmetry 3 Full 1 Partial 3 @PUTMOS-I, Symmetry 4 Full 0 Partial 2 @PUTMOS-I, NEWMOS already exists and will be deleted. @PRJDEN-I, Analyzing reference function density. Trace of projected alpha density matrix = 1.000000000 Alpha part of wavefunction is symmetric. ORBITAL EIGENVALUES (ALPHA) (1H = 27.2116089 eV) MO # E(hartree) E(eV) FULLSYM COMPSYM ---- -------------------- -------------------- ------- --------- 1 1 -20.5532186640 -559.2861476490 A1 A1 (1) 2 2 -1.3313590573 -36.2284219557 A1 A1 (1) 3 17 -0.6927438916 -18.8506758358 B2 B2 (3) 4 3 -0.5684307646 -15.4679156444 A1 A1 (1) 5 13 -0.4933712122 -13.4254244614 B1 B1 (2) +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ 6 4 0.1909969446 5.1973341542 A1 A1 (1) 7 18 0.2559490585 6.9647856757 B2 B2 (3) 8 19 0.7859834066 21.3878730508 B2 B2 (3) 9 5 0.8748006497 23.8047331332 A1 A1 (1) 10 6 1.1733569489 31.9289303792 A1 A1 (1) 11 14 1.2026793446 32.7268399424 B1 B1 (2) 12 20 1.2714787921 34.5989835997 B2 B2 (3) 13 7 1.5536483049 42.2772700210 A1 A1 (1) 14 24 1.6035572130 43.6353717083 A2 A2 (4) 15 15 1.8000937627 48.9834474302 B1 B1 (2) 16 8 2.0339752446 55.3477388417 A1 A1 (1) 17 21 2.0657761631 56.2130929970 B2 B2 (3) 18 22 2.5469581508 69.3068290512 B2 B2 (3) 19 9 2.6063730514 70.9236040867 A1 A1 (1) 20 16 3.3348243330 90.7459354568 B1 B1 (2) 21 25 3.3765616424 91.8816747947 A2 A2 (4) 22 10 3.5722007414 97.2053294398 A1 A1 (1) 23 11 3.9396589156 107.2044575594 A1 A1 (1) 24 23 4.2392769612 115.3575466311 B2 B2 (3) 25 12 26.0897204997 709.9432702015 A1 A1 (1) VSCF finished. @CHECKOUT-I, Total execution time : 0.0300 seconds. in runit xvscf 0 GETMEM: Allocated 24 MB of memory in. Full RHF integral transformation Transformation of IIII integrals : 1 pass through the AO integral file was required. 3047 AO integrals were read. 3548 MO integrals were written to HF2. Transformation of IIJJ integrals : 1 pass through the AO integral file was required. 3309 AO integrals were read. 3592 MO integrals were written to HF2. Transformation of IJIJ integrals : 1 pass through the AO integral file was required. 5200 AO integrals were read. 5593 MO integrals were written to HF2. Transformation of IJKL integrals : 1 pass through the AO integral file was required. 1891 AO integrals were read. 2016 MO integrals were written to HF2. Summary of active molecular orbitals: ------------------------------------------------------------------------ Index Eigenvalue Symmetry Index Eigenvalue Symmetry ------------------------------------------------------------------------ 1 -20.5532187 1 14 26.0897205 1 2 -1.3313591 1 15 1.2026793 2 3 -0.5684308 1 16 1.8000938 2 4 -0.4933712 2 17 3.3348243 2 5 -0.6927439 3 18 0.2559491 3 6 0.1909969 1 19 0.7859834 3 7 0.8748006 1 20 1.2714788 3 8 1.1733569 1 21 2.0657762 3 9 1.5536483 1 22 2.5469582 3 10 2.0339752 1 23 4.2392770 3 11 2.6063731 1 24 1.6035572 4 12 3.5722007 1 25 3.3765616 4 13 3.9396589 1 ------------------------------------------------------------------------ @CHECKOUT-I, Total execution time : 0.0100 seconds. in runit xvtran 0 GETMEM: Allocated 24 MB of memory in. Processing integrals for CCSD calculation. @GMOIAA-I, Processing MO integrals for spin case AA. @GMOIAA-I, Generation of integral list completed. TYPE NUMBER ---- -------- PPPP 6126 PPPH 5760 PPHH 1431 PHPH 933 PHHH 450 HHHH 49 TOTAL 14749 compressed abcd list will be used compressed abcd list will be used @FORMT2-I, Second-order MBPT correlation energies: ---------------------------------------------- E(SCF) = -76.013950522938 a.u. E2(AA) = -0.026027974159 a.u. E2(AB) = -0.165437512375 a.u. E2(TOT) = -0.217493460693 a.u. Total MBPT(2) energy = -76.231443983631 a.u. ---------------------------------------------- Largest T2 amplitudes for spin case AB: _ _ _ _ _ _ i j a b i j a b i j a b ----------------------------------------------------------------------------- [ 4 4 15 15]-0.04709 [ 3 3 8 8]-0.03229 [ 5 5 19 19]-0.03025 [ 4 3 15 8]-0.02928 [ 3 4 8 15]-0.02928 [ 5 5 18 18]-0.02721 [ 5 4 20 15]-0.02382 [ 4 5 15 20]-0.02382 [ 5 4 18 15]-0.02322 [ 4 5 15 18]-0.02322 [ 5 5 7 7]-0.02317 [ 5 5 20 20]-0.02212 [ 3 3 19 19]-0.02199 [ 5 3 18 8]-0.01880 [ 3 5 8 18]-0.01880 ----------------------------------------------------------------------------- Norm of T2AB vector ( 2762 symmetry allowed elements): 0.1943761672. ----------------------------------------------------------------------------- @CHECKOUT-I, Total execution time : 0.0100 seconds. in runit xintprc 0 GETMEM: Allocated 24 MB of memory in. CCSD energy will be calculated. Correlation energies computed from initial T amplitudes: Initial T amplitudes: Largest T2 amplitudes for spin case AB: _ _ _ _ _ _ i j a b i j a b i j a b ----------------------------------------------------------------------------- [ 4 4 15 15]-0.04709 [ 3 3 8 8]-0.03229 [ 5 5 19 19]-0.03025 [ 4 3 15 8]-0.02928 [ 3 4 8 15]-0.02928 [ 5 5 18 18]-0.02721 [ 5 4 20 15]-0.02382 [ 4 5 15 20]-0.02382 [ 5 4 18 15]-0.02322 [ 4 5 15 18]-0.02322 [ 5 5 7 7]-0.02317 [ 5 5 20 20]-0.02212 [ 3 3 19 19]-0.02199 [ 5 3 18 8]-0.01880 [ 3 5 8 18]-0.01880 ----------------------------------------------------------------------------- Norm of T2AB vector ( 2762 symmetry allowed elements): 0.1943761672. ----------------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0260280 a.u. The AB contribution to the correlation energy is: -0.1654375 a.u. The total correlation energy is -0.217493460693 a.u. W(mnij) AB contribution = 0.0285974576 a.u. W(abef) AB contribution = 0.0311958105 a.u. W(mbej) AB contribution = -0.0754339668 a.u. After 1 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0003472397 0.0058790324 5 22 T2 AA 0.0000208469 0.0034503597 5 4 18 15 T2 AB 0.0000084800-0.0036873192 5 5 19 19 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0239251 a.u. The AB contribution to the correlation energy is: -0.1749040 a.u. The total correlation energy is -0.222754213703 a.u. Convergence information after 1 iterations: Largest element of residual vector : 0.58790324E-02. Largest element of DIIS residual : 0.58790324E-02. W(mnij) AB contribution = 0.0326046131 a.u. W(abef) AB contribution = 0.0356185080 a.u. W(mbej) AB contribution = -0.0911225064 a.u. After 2 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000665247-0.0008750351 2 6 T2 AA 0.0000034553 0.0005363263 4 3 15 8 T2 AB 0.0000033321-0.0018517635 5 5 18 18 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0235384 a.u. The AB contribution to the correlation energy is: -0.1790283 a.u. The total correlation energy is -0.226105164094 a.u. Convergence information after 2 iterations: Largest element of residual vector : -0.18517635E-02. Largest element of DIIS residual : -0.21901244E-02. W(mnij) AB contribution = 0.0353307365 a.u. W(abef) AB contribution = 0.0384823467 a.u. W(mbej) AB contribution = -0.1002299567 a.u. After 3 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000331108 0.0008284915 3 6 T2 AA 0.0000015935 0.0002822252 5 4 18 15 T2 AB 0.0000007608-0.0003621386 5 5 19 18 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0232689 a.u. The AB contribution to the correlation energy is: -0.1804677 a.u. The total correlation energy is -0.227005455604 a.u. Convergence information after 3 iterations: Largest element of residual vector : 0.82849152E-03. Largest element of DIIS residual : 0.71175280E-03. W(mnij) AB contribution = 0.0359063492 a.u. W(abef) AB contribution = 0.0390799108 a.u. W(mbej) AB contribution = -0.1023650923 a.u. After 4 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000062561 0.0001642253 3 6 T2 AA 0.0000002385-0.0000362441 5 3 18 7 T2 AB 0.0000001809-0.0001329316 5 5 18 18 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0231903 a.u. The AB contribution to the correlation energy is: -0.1809042 a.u. The total correlation energy is -0.227284748768 a.u. Convergence information after 4 iterations: Largest element of residual vector : 0.16422528E-03. Largest element of DIIS residual : 0.94723250E-04. W(mnij) AB contribution = 0.0359764673 a.u. W(abef) AB contribution = 0.0391472819 a.u. W(mbej) AB contribution = -0.1026034987 a.u. After 5 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000034012 0.0001161796 3 6 T2 AA 0.0000000512-0.0000105414 5 3 18 7 T2 AB 0.0000000377 0.0000229754 5 5 6 6 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0231764 a.u. The AB contribution to the correlation energy is: -0.1809489 a.u. The total correlation energy is -0.227301752120 a.u. Convergence information after 5 iterations: Largest element of residual vector : 0.11617965E-03. Largest element of DIIS residual : 0.78034811E-04. Largest T1 amplitudes for spin case AA: i a i a i a ----------------------------------------------------------------------------- [ 5 22 ] 0.00713 [ 3 6 ] 0.00701 [ 5 18 ]-0.00582 [ 5 20 ] 0.00526 [ 3 11 ]-0.00479 [ 2 8 ]-0.00427 [ 2 6 ]-0.00372 [ 3 7 ] 0.00307 [ 4 16 ]-0.00298 [ 3 9 ] 0.00290 [ 2 11 ] 0.00283 [ 4 15 ]-0.00282 [ 2 10 ] 0.00237 [ 5 19 ]-0.00199 [ 2 13 ] 0.00086 ----------------------------------------------------------------------------- Norm of T1AA vector ( 36 symmetry allowed elements): 0.0164848974. ----------------------------------------------------------------------------- Largest T2 amplitudes for spin case AB: _ _ _ _ _ _ i j a b i j a b i j a b ----------------------------------------------------------------------------- [ 4 4 15 15]-0.05125 [ 5 5 19 19]-0.03627 [ 3 3 8 8]-0.03485 [ 5 5 18 18]-0.03053 [ 4 3 15 8]-0.02859 [ 3 4 8 15]-0.02859 [ 5 5 7 7]-0.02797 [ 3 3 19 19]-0.02597 [ 5 4 20 15]-0.02329 [ 4 5 15 20]-0.02329 [ 5 5 20 20]-0.02273 [ 5 4 18 15]-0.02183 [ 4 5 15 18]-0.02183 [ 5 3 7 19] 0.02163 [ 3 5 19 7] 0.02163 ----------------------------------------------------------------------------- Norm of T2AB vector ( 2762 symmetry allowed elements): 0.2166488869. ----------------------------------------------------------------------------- W(mnij) AB contribution = 0.0359864769 a.u. W(abef) AB contribution = 0.0391582721 a.u. W(mbej) AB contribution = -0.1026399385 a.u. After 6 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000012009 0.0000402098 3 6 T2 AA 0.0000000134-0.0000026726 5 3 18 7 T2 AB 0.0000000118 0.0000089125 5 5 6 6 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0231741 a.u. The AB contribution to the correlation energy is: -0.1809560 a.u. The total correlation energy is -0.227304190901 a.u. Convergence information after 6 iterations: Largest element of residual vector : 0.40209773E-04. Largest element of DIIS residual : 0.16993596E-04. W(mnij) AB contribution = 0.0359831303 a.u. W(abef) AB contribution = 0.0391550279 a.u. W(mbej) AB contribution = -0.1026286036 a.u. After 7 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000004400 0.0000151322 3 6 T2 AA 0.0000000050 0.0000010402 4 3 15 6 T2 AB 0.0000000027-0.0000017036 3 3 6 6 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0231745 a.u. The AB contribution to the correlation energy is: -0.1809545 a.u. The total correlation energy is -0.227303550448 a.u. Convergence information after 7 iterations: Largest element of residual vector : 0.15132239E-04. Largest element of DIIS residual : 0.39889560E-05. W(mnij) AB contribution = 0.0359839215 a.u. W(abef) AB contribution = 0.0391559490 a.u. W(mbej) AB contribution = -0.1026309873 a.u. After 8 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000637 0.0000021462 3 6 T2 AA 0.0000000020 0.0000004933 5 3 18 6 T2 AB 0.0000000011 0.0000010795 5 5 18 18 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0231745 a.u. The AB contribution to the correlation energy is: -0.1809547 a.u. The total correlation energy is -0.227303729653 a.u. Convergence information after 8 iterations: Largest element of residual vector : 0.21462067E-05. Largest element of DIIS residual : 0.73376613E-06. W(mnij) AB contribution = 0.0359836100 a.u. W(abef) AB contribution = 0.0391556222 a.u. W(mbej) AB contribution = -0.1026299150 a.u. After 9 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000116 0.0000003783 3 6 T2 AA 0.0000000005 0.0000001160 5 3 18 6 T2 AB 0.0000000003-0.0000002525 5 5 6 6 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0231746 a.u. The AB contribution to the correlation energy is: -0.1809545 a.u. The total correlation energy is -0.227303701346 a.u. Convergence information after 9 iterations: Largest element of residual vector : 0.37826661E-06. Largest element of DIIS residual : -0.15908394E-06. W(mnij) AB contribution = 0.0359835904 a.u. W(abef) AB contribution = 0.0391556004 a.u. W(mbej) AB contribution = -0.1026298109 a.u. After 10 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000024 0.0000000703 3 6 T2 AA 0.0000000001 0.0000000252 5 3 19 6 T2 AB 0.0000000001 0.0000000524 5 5 18 18 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0231746 a.u. The AB contribution to the correlation energy is: -0.1809544 a.u. The total correlation energy is -0.227303677596 a.u. Convergence information after 10 iterations: Largest element of residual vector : 0.70274464E-07. Largest element of DIIS residual : -0.50356970E-07. Largest T1 amplitudes for spin case AA: i a i a i a ----------------------------------------------------------------------------- [ 5 22 ] 0.00713 [ 3 6 ] 0.00711 [ 5 18 ]-0.00581 [ 5 20 ] 0.00526 [ 3 11 ]-0.00479 [ 2 8 ]-0.00426 [ 2 6 ]-0.00370 [ 3 7 ] 0.00309 [ 4 16 ]-0.00298 [ 3 9 ] 0.00291 [ 2 11 ] 0.00283 [ 4 15 ]-0.00282 [ 2 10 ] 0.00237 [ 5 19 ]-0.00198 [ 2 13 ] 0.00087 ----------------------------------------------------------------------------- Norm of T1AA vector ( 36 symmetry allowed elements): 0.0165197341. ----------------------------------------------------------------------------- Largest T2 amplitudes for spin case AB: _ _ _ _ _ _ i j a b i j a b i j a b ----------------------------------------------------------------------------- [ 4 4 15 15]-0.05125 [ 5 5 19 19]-0.03627 [ 3 3 8 8]-0.03485 [ 5 5 18 18]-0.03053 [ 4 3 15 8]-0.02858 [ 3 4 8 15]-0.02858 [ 5 5 7 7]-0.02796 [ 3 3 19 19]-0.02597 [ 5 4 20 15]-0.02328 [ 4 5 15 20]-0.02328 [ 5 5 20 20]-0.02273 [ 5 4 18 15]-0.02183 [ 4 5 15 18]-0.02183 [ 5 3 7 19] 0.02163 [ 3 5 19 7] 0.02163 ----------------------------------------------------------------------------- Norm of T2AB vector ( 2762 symmetry allowed elements): 0.2166414824. ----------------------------------------------------------------------------- W(mnij) AB contribution = 0.0359835663 a.u. W(abef) AB contribution = 0.0391555766 a.u. W(mbej) AB contribution = -0.1026297329 a.u. After 11 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000005-0.0000000116 3 6 T2 AA 0.0000000000 0.0000000033 5 3 18 6 T2 AB 0.0000000000-0.0000000105 3 3 18 18 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0231746 a.u. The AB contribution to the correlation energy is: -0.1809544 a.u. The total correlation energy is -0.227303672805 a.u. Convergence information after 11 iterations: Largest element of residual vector : -0.11566046E-07. Largest element of DIIS residual : -0.93813730E-08. W(mnij) AB contribution = 0.0359835668 a.u. W(abef) AB contribution = 0.0391555770 a.u. W(mbej) AB contribution = -0.1026297330 a.u. After 12 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000002 0.0000000037 3 6 T2 AA 0.0000000000 0.0000000007 5 3 18 6 T2 AB 0.0000000000 0.0000000030 3 3 6 6 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0231746 a.u. The AB contribution to the correlation energy is: -0.1809544 a.u. The total correlation energy is -0.227303672057 a.u. Convergence information after 12 iterations: Largest element of residual vector : 0.37273320E-08. Largest element of DIIS residual : 0.24434313E-08. W(mnij) AB contribution = 0.0359835663 a.u. W(abef) AB contribution = 0.0391555766 a.u. W(mbej) AB contribution = -0.1026297311 a.u. After 13 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000000 0.0000000007 3 6 T2 AA 0.0000000000 0.0000000001 3 2 8 6 T2 AB 0.0000000000-0.0000000006 3 3 18 18 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0231746 a.u. The AB contribution to the correlation energy is: -0.1809544 a.u. The total correlation energy is -0.227303671931 a.u. Convergence information after 13 iterations: Largest element of residual vector : 0.69079530E-09. Largest element of DIIS residual : -0.40629295E-09. W(mnij) AB contribution = 0.0359835663 a.u. W(abef) AB contribution = 0.0391555766 a.u. W(mbej) AB contribution = -0.1026297312 a.u. After 14 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000000 0.0000000006 3 6 T2 AA 0.0000000000 0.0000000000 5 2 19 6 T2 AB 0.0000000000 0.0000000001 5 5 6 6 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0231746 a.u. The AB contribution to the correlation energy is: -0.1809544 a.u. The total correlation energy is -0.227303671961 a.u. Convergence information after 14 iterations: Largest element of residual vector : 0.57003808E-09. Largest element of DIIS residual : 0.35510903E-09. W(mnij) AB contribution = 0.0359835663 a.u. W(abef) AB contribution = 0.0391555766 a.u. W(mbej) AB contribution = -0.1026297313 a.u. After 15 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000000 0.0000000002 3 6 T2 AA 0.0000000000 0.0000000000 5 3 18 7 T2 AB 0.0000000000 0.0000000000 5 3 6 18 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0231746 a.u. The AB contribution to the correlation energy is: -0.1809544 a.u. The total correlation energy is -0.227303671968 a.u. Convergence information after 15 iterations: Largest element of residual vector : 0.16150081E-09. Largest element of DIIS residual : 0.50378286E-10. Largest T1 amplitudes for spin case AA: i a i a i a ----------------------------------------------------------------------------- [ 5 22 ] 0.00713 [ 3 6 ] 0.00711 [ 5 18 ]-0.00581 [ 5 20 ] 0.00526 [ 3 11 ]-0.00479 [ 2 8 ]-0.00426 [ 2 6 ]-0.00370 [ 3 7 ] 0.00309 [ 4 16 ]-0.00298 [ 3 9 ] 0.00291 [ 2 11 ] 0.00283 [ 4 15 ]-0.00282 [ 2 10 ] 0.00237 [ 5 19 ]-0.00198 [ 2 13 ] 0.00087 ----------------------------------------------------------------------------- Norm of T1AA vector ( 36 symmetry allowed elements): 0.0165197235. ----------------------------------------------------------------------------- Largest T2 amplitudes for spin case AB: _ _ _ _ _ _ i j a b i j a b i j a b ----------------------------------------------------------------------------- [ 4 4 15 15]-0.05125 [ 5 5 19 19]-0.03627 [ 3 3 8 8]-0.03485 [ 5 5 18 18]-0.03053 [ 4 3 15 8]-0.02858 [ 3 4 8 15]-0.02858 [ 5 5 7 7]-0.02796 [ 3 3 19 19]-0.02597 [ 5 4 20 15]-0.02328 [ 4 5 15 20]-0.02328 [ 5 5 20 20]-0.02273 [ 5 4 18 15]-0.02183 [ 4 5 15 18]-0.02183 [ 5 3 7 19] 0.02163 [ 3 5 19 7] 0.02163 ----------------------------------------------------------------------------- Norm of T2AB vector ( 2762 symmetry allowed elements): 0.2166414821. ----------------------------------------------------------------------------- W(mnij) AB contribution = 0.0359835663 a.u. W(abef) AB contribution = 0.0391555766 a.u. W(mbej) AB contribution = -0.1026297313 a.u. After 16 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000000 0.0000000000 3 6 T2 AA 0.0000000000 0.0000000000 5 4 18 15 T2 AB 0.0000000000 0.0000000000 5 3 6 18 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0231746 a.u. The AB contribution to the correlation energy is: -0.1809544 a.u. The total correlation energy is -0.227303671976 a.u. Convergence information after 16 iterations: Largest element of residual vector : 0.43728192E-10. Largest element of DIIS residual : 0.15373820E-10. W(mnij) AB contribution = 0.0359835663 a.u. W(abef) AB contribution = 0.0391555766 a.u. W(mbej) AB contribution = -0.1026297314 a.u. After 17 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000000 0.0000000000 3 6 T2 AA 0.0000000000 0.0000000000 5 4 18 15 T2 AB 0.0000000000 0.0000000000 5 5 6 6 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0231746 a.u. The AB contribution to the correlation energy is: -0.1809544 a.u. The total correlation energy is -0.227303671978 a.u. Convergence information after 17 iterations: Largest element of residual vector : 0.63675957E-11. Largest element of DIIS residual : 0.27181902E-11. W(mnij) AB contribution = 0.0359835663 a.u. W(abef) AB contribution = 0.0391555766 a.u. W(mbej) AB contribution = -0.1026297314 a.u. After 18 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000000 0.0000000000 5 18 T2 AA 0.0000000000 0.0000000000 5 3 19 6 T2 AB 0.0000000000 0.0000000000 5 5 6 6 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0231746 a.u. The AB contribution to the correlation energy is: -0.1809544 a.u. The total correlation energy is -0.227303671979 a.u. Convergence information after 18 iterations: Largest element of residual vector : 0.13816431E-11. Largest element of DIIS residual : -0.84276023E-12. W(mnij) AB contribution = 0.0359835663 a.u. W(abef) AB contribution = 0.0391555766 a.u. W(mbej) AB contribution = -0.1026297314 a.u. After 19 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000000 0.0000000000 3 6 T2 AA 0.0000000000 0.0000000000 5 3 18 6 T2 AB 0.0000000000 0.0000000000 3 3 6 6 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0231746 a.u. The AB contribution to the correlation energy is: -0.1809544 a.u. The total correlation energy is -0.227303671979 a.u. Convergence information after 19 iterations: Largest element of residual vector : 0.58212549E-12. Largest element of DIIS residual : 0.37486412E-12. Amplitude equations converged in 19iterations. The AA contribution to the correlation energy is: -0.0231746 a.u. The AB contribution to the correlation energy is: -0.1809544 a.u. The total correlation energy is -0.227303671979 a.u. The CC iterations have converged. Summary of iterative solution of CC equations ----------------------------------------------------------- Correlation Total Iteration Energy Energy ----------------------------------------------------------- 0 -0.217493460693 -76.231443983631 DIIS 1 -0.222754213703 -76.236704736641 DIIS 2 -0.226105164094 -76.240055687033 DIIS 3 -0.227005455604 -76.240955978542 DIIS 4 -0.227284748768 -76.241235271706 DIIS 5 -0.227301752120 -76.241252275058 DIIS 6 -0.227304190901 -76.241254713839 DIIS 7 -0.227303550448 -76.241254073386 DIIS 8 -0.227303729653 -76.241254252591 DIIS 9 -0.227303701346 -76.241254224284 DIIS 10 -0.227303677596 -76.241254200534 DIIS 11 -0.227303672805 -76.241254195743 DIIS 12 -0.227303672057 -76.241254194995 DIIS 13 -0.227303671931 -76.241254194869 DIIS 14 -0.227303671961 -76.241254194899 DIIS 15 -0.227303671968 -76.241254194906 DIIS 16 -0.227303671976 -76.241254194914 DIIS 17 -0.227303671978 -76.241254194916 DIIS 18 -0.227303671979 -76.241254194917 DIIS 19 -0.227303671979 -76.241254194917 DIIS ----------------------------------------------------------- A miracle has come to pass. The CC iterations have converged. @CHECKOUT-I, Total execution time : 0.1300 seconds. in runit xvcc 0 GETMEM: Allocated 24 MB of memory in. there are 0 more gradients @CHECKOUT-I, Total execution time : 0.0000 seconds. in runit xsymcor 0 JODA beginning optimization cycle # 7. Retrieving information from last optimization cycle. OriVec is 0.00000000000000D+000 -1.00000000000000 7.80772962900294D-017 -2 Internal coordinate forces and energy gradients (atomic units): R dV/dR R dV/dR R dV/dR [R ] 1.81975 0.0000000 [R ] 1.81975 0.0000000 [A ] 1.79381 0.0000000 Hessian from cycle 6 read. BFGS update using last two gradients and previous step. @EFOL-I, Current internal coordinate Hessian written to FCMINT. There are 2 independent internal coordinates which will be optimized. Hessian matrix in totally symmetric symmetry coordinates: R A R 0.543792 0.047170 A 0.047170 0.171210 The eigenvectors of the Hessian matrix: 1 2 R 0.123678 0.992322 A -0.992322 0.123678 The eigenvalues of the Hessian matrix: 0.16533 0.54967 Gradients along Hessian eigenvectors: 0.00000 0.00000 There are 0 negative eigenvalues. Shift Parameter Lambda(n)= 0.0000000. MANR scale factor for NR step is 1.000 for R . Summary of Optimization Cycle: The maximum unscaled step is: 0.00000. Scale factor set to: 1.00000. Forces are in hartree/bohr and hartree/radian. Parameter values are in Angstroms and degrees. -------------------------------------------------------------------------- Parameter dV/dR Step Rold Rnew -------------------------------------------------------------------------- R 0.0000000000 0.0000000000 0.9629719553 0.9629719553 A 0.0000000000 -0.0000000011 102.7776962817 102.7776962806 -------------------------------------------------------------------------- Minimum force: 0.000000000 / RMS force: 0.000000000 9 150 1 -------------------------------------------------------------------------------- RMS gradient is below .10000E-09. Convergence criterion satisfied. Optimization completed. -------------------------------------------------------------------------------- Interatomic distance matrix (Angstroms) O H H [ 1] [ 2] [ 3] O [ 1] 0.00000 H [ 2] 0.96297 0.00000 H [ 3] 0.96297 1.50493 0.00000 9 150 1 @EFOL-I, Writing out completion flag to disk