************************************************************************* 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(T) [ 22] *** DERIV_LEV IDRLVL SECOND [ 2] *** CC_CONV ICCCNV 10D- 10 *** SCF_CONV ISCFCV 10D- 10 *** XFORM_TOL IXFTOL 10D- 11 *** CC_MAXCYC ICCCYC 50 cycles LINDEP_TOL ILINDP 8 *** RDO IRDOFM ON [ 1] *** 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 NMR [ 3] *** RELAX_DENS IRDENS ON [ 1] *** 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 10000000 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 SINGLE_POINT [ 5] *** GEO_CONV ICONTL 5 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 0 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 CANONICAL [ 1] *** 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 GRADONLY [ 0] *** 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- 10 cycles TREAT_PERT ITREAT SEQUENTIAL [ 1] *** 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] *** ------------------------------------------------------------------- 5 entries found in Z-matrix Job Title : GIAO-CCSD(T) NMR chemical shift calculation There are 4 unique internal coordinates. Of these, 0 will be optimized. User supplied Z-matrix: -------------------------------------------------------------------------------- SYMBOL BOND LENGTH ANGLE ANGLE DIHED ANGLE TO (ANGST) WRT (DEG) WRT (DEG) -------------------------------------------------------------------------------- C F 1 RCF H 1 RCH 2 A H 1 RCH 2 A 3 D120 H 1 RCH 2 A 4 D120 *Initial values for internal coordinates* Name Value RCF 1.390496 RCH 1.083452 A 108.672300 D120 120.000000 -------------------------------------------------------------------------------- 1 C 6 12.00000 2 F 9 18.99840 3 H 1 1.00783 4 H 1 1.00783 5 H 1 1.00783 Rotational constants (in cm-1): 0.8525369021 0.8525369021 5.2921978478 Rotational constants (in MHz): 25558.4169208864 25558.4169208864 158656.1223299278 ******************************************************************************** The full molecular point group is C3v . The largest Abelian subgroup of the full molecular point group is C s . The computational point group is C s . ******************************************************************************** -------------------------------------------------------------------------------- Analysis of internal coordinates specified by Z-matrix -------------------------------------------------------------------------------- *The nuclear repulsion energy is 37.31556 a.u. *There are 3 degrees of freedom within the tot. symm. molecular subspace. *Z-matrix requests optimization of 0 coordinates. *The optimization is constrained. *The following 3 parameters can have non-zero derivatives within the totally symmetric subspace: A [ 5] RCH [ 7] RCF [ 1] *The following 0 parameters are to be optimized: *The following coordinates must be varied in an unconstrained optimization. A [ 5] RCH [ 7] RCF [ 1] -------------------------------------------------------------------------------- ---------------------------------------------------------------- Z-matrix Atomic Coordinates (in bohr) Symbol Number X Y Z ---------------------------------------------------------------- C 6 1.40907639 0.00000000 0.00000000 F 9 -1.21858108 0.00000000 0.00000000 H 1 2.06457068 -0.96983087 -1.67979635 H 1 2.06457068 1.93966175 0.00000000 H 1 2.06457068 -0.96983087 1.67979635 ---------------------------------------------------------------- Interatomic distance matrix (Angstroms) C F H H H [ 1] [ 2] [ 3] [ 4] [ 5] C [ 1] 0.00000 F [ 2] 1.39050 0.00000 H [ 3] 1.08345 2.01792 0.00000 H [ 4] 1.08345 2.01792 1.77782 0.00000 H [ 5] 1.08345 2.01792 1.77782 1.77782 0.00000 Rotational constants (in cm-1): 5.2921978478 0.8525369021 0.8525369021 Rotational constants (in MHz): 158656.1223299278 25558.4169208864 25558.4169208864 There are 45 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 : 1.3852162400 Basis function not normalized: Center (as ordered in MOL file): 1 Angular Momentum type : p Offset within angular momentum : 1 : 1.5056971357 Basis function not normalized: Center (as ordered in MOL file): 2 Angular Momentum type : s Offset within angular momentum : 1 : 1.5502564274 Basis function not normalized: Center (as ordered in MOL file): 2 Angular Momentum type : p Offset within angular momentum : 1 : 1.9074770820 Basis function not normalized: Center (as ordered in MOL file): 3 Angular Momentum type : s Offset within angular momentum : 1 : 1.7013118403 Basis function not normalized: Center (as ordered in MOL file): 4 Angular Momentum type : s Offset within angular momentum : 1 : 1.7013118403 Nuclear repulsion energy : 37.3155612247 a.u. required memory for a1 array 4003028 words required memory for a2 array 2008856 words GETMEM: Allocated 30 MB of memory in. @MOLECU-I, One electron integrals required 0.06000 seconds. @TWOEL-I, 110710 integrals of symmetry type I I I I @TWOEL-I, 85811 integrals of symmetry type I J I J @TWOEL-I, 46918 integrals of symmetry type I I J J @TWOEL-I, Total number of 2-e integrals 243439. @MOLECU-I, Two electron integrals required 1.73000 seconds. @CHECKOUT-I, Total execution time : 1.8700 seconds. in runit xvmol 0 GETMEM: Allocated 38 MB of memory in. @CHECKOUT-I, Total execution time : 0.0000 seconds. in runit xvmol2ja 0 There are 45 functions in the AO basis. There are 2 irreducible representations. Irrep # of functions 1 31 2 14 Parameters for SCF calculation: SCF reference function: RHF Maximum number of iterations: 150 Full symmetry point group: C3v Computational point group: C s Initial density matrix: MOREAD SCF convergence tolerance: 10**(-10) DIIS convergence acceleration: ON Latest start for DIIS: 8 DIIS order: 6 Memory information: 157461 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: 7 2 Beta population by irrep: 7 2 -------------------------------------------------------------------- Iteration Total Energy Largest Density Difference -------------------------------------------------------------------- processed 110710 ao basis integrals from 185 buffers. processed 46918 ao basis integrals from 79 buffers. processed 85811 ao basis integrals from 144 buffers. 0 37.3155612247 0.0000000000D+00 current occupation vector 7 2 7 2 processed 110710 ao basis integrals from 185 buffers. processed 46918 ao basis integrals from 79 buffers. processed 85811 ao basis integrals from 144 buffers. 1 -124.0670238877 0.3036595666D+01 largest error matrix element: -0.4466610853D+01 norm of error vector: 0.1310899511D+02 current occupation vector 7 2 7 2 processed 110710 ao basis integrals from 185 buffers. processed 46918 ao basis integrals from 79 buffers. processed 85811 ao basis integrals from 144 buffers. 2 -116.2992987867 0.1434426290D+02 largest error matrix element: -0.2185706043D+01 norm of error vector: 0.7952801236D+01 current occupation vector 7 2 7 2 processed 110710 ao basis integrals from 185 buffers. processed 46918 ao basis integrals from 79 buffers. processed 85811 ao basis integrals from 144 buffers. 3 -121.0808917096 0.1409075993D+02 largest error matrix element: -0.2179586854D+01 norm of error vector: 0.9483510349D+01 current occupation vector 8 1 8 1 processed 110710 ao basis integrals from 185 buffers. processed 46918 ao basis integrals from 79 buffers. processed 85811 ao basis integrals from 144 buffers. 4 -114.1976733860 0.4018035222D+01 largest error matrix element: 0.1504532413D+01 norm of error vector: 0.7905131101D+01 current occupation vector 7 2 7 2 processed 110710 ao basis integrals from 185 buffers. processed 46918 ao basis integrals from 79 buffers. processed 85811 ao basis integrals from 144 buffers. 5 -114.1860741663 0.3477013941D+01 largest error matrix element: -0.1660969011D+01 norm of error vector: 0.8419344752D+01 current occupation vector 7 2 7 2 processed 110710 ao basis integrals from 185 buffers. processed 46918 ao basis integrals from 79 buffers. processed 85811 ao basis integrals from 144 buffers. 6 -110.8068154173 0.3477523120D+01 largest error matrix element: -0.1812606071D+01 norm of error vector: 0.8888980704D+01 current occupation vector 7 2 7 2 processed 110710 ao basis integrals from 185 buffers. processed 46918 ao basis integrals from 79 buffers. processed 85811 ao basis integrals from 144 buffers. 7 -113.5942142077 0.3306067953D+01 largest error matrix element: -0.1776991282D+01 norm of error vector: 0.8545983757D+01 current occupation vector 7 2 7 2 processed 110710 ao basis integrals from 185 buffers. processed 46918 ao basis integrals from 79 buffers. processed 85811 ao basis integrals from 144 buffers. 8 -110.7092258766 0.3305834758D+01 largest error matrix element: 0.1815752830D+01 norm of error vector: 0.8893036647D+01 current occupation vector 7 2 7 2 processed 110710 ao basis integrals from 185 buffers. processed 46918 ao basis integrals from 79 buffers. processed 85811 ao basis integrals from 144 buffers. 9 -137.5464697505 0.2533450972D+01 largest error matrix element: 0.1162606646D+01 norm of error vector: 0.3920837488D+01 current occupation vector 7 2 7 2 processed 110710 ao basis integrals from 185 buffers. processed 46918 ao basis integrals from 79 buffers. processed 85811 ao basis integrals from 144 buffers. 10 -138.6549717126 0.3271046431D+00 largest error matrix element: -0.5499956602D+00 norm of error vector: 0.1903793588D+01 current occupation vector 7 2 7 2 processed 110710 ao basis integrals from 185 buffers. processed 46918 ao basis integrals from 79 buffers. processed 85811 ao basis integrals from 144 buffers. 11 -138.9866796602 0.2060264863D+00 largest error matrix element: 0.1641392691D+00 norm of error vector: 0.5976711905D+00 current occupation vector 7 2 7 2 processed 110710 ao basis integrals from 185 buffers. processed 46918 ao basis integrals from 79 buffers. processed 85811 ao basis integrals from 144 buffers. 12 -139.0264553137 0.9012253757D-01 largest error matrix element: 0.4133149685D-01 norm of error vector: 0.1080788674D+00 current occupation vector 7 2 7 2 processed 110710 ao basis integrals from 185 buffers. processed 46918 ao basis integrals from 79 buffers. processed 85811 ao basis integrals from 144 buffers. 13 -139.0285407899 0.2512813077D-01 largest error matrix element: -0.9642663213D-02 norm of error vector: 0.2286165229D-01 current occupation vector 7 2 7 2 processed 110710 ao basis integrals from 185 buffers. processed 46918 ao basis integrals from 79 buffers. processed 85811 ao basis integrals from 144 buffers. 14 -139.0286642350 0.9838666422D-02 largest error matrix element: -0.1730169924D-02 norm of error vector: 0.4922200888D-02 current occupation vector 7 2 7 2 processed 110710 ao basis integrals from 185 buffers. processed 46918 ao basis integrals from 79 buffers. processed 85811 ao basis integrals from 144 buffers. 15 -139.0286681837 0.1159310595D-02 largest error matrix element: 0.3749180012D-03 norm of error vector: 0.9968919284D-03 current occupation vector 7 2 7 2 processed 110710 ao basis integrals from 185 buffers. processed 46918 ao basis integrals from 79 buffers. processed 85811 ao basis integrals from 144 buffers. 16 -139.0286683855 0.4254615819D-03 largest error matrix element: -0.3217524041D-04 norm of error vector: 0.1417240123D-03 current occupation vector 7 2 7 2 processed 110710 ao basis integrals from 185 buffers. processed 46918 ao basis integrals from 79 buffers. processed 85811 ao basis integrals from 144 buffers. 17 -139.0286683893 0.3198337391D-04 largest error matrix element: 0.3166552177D-05 norm of error vector: 0.1684864603D-04 current occupation vector 7 2 7 2 processed 110710 ao basis integrals from 185 buffers. processed 46918 ao basis integrals from 79 buffers. processed 85811 ao basis integrals from 144 buffers. 18 -139.0286683893 0.2944570936D-05 largest error matrix element: 0.1343868815D-05 norm of error vector: 0.5864132727D-05 current occupation vector 7 2 7 2 processed 110710 ao basis integrals from 185 buffers. processed 46918 ao basis integrals from 79 buffers. processed 85811 ao basis integrals from 144 buffers. 19 -139.0286683893 0.1356128324D-05 largest error matrix element: -0.5128189644D-06 norm of error vector: 0.1581771860D-05 current occupation vector 7 2 7 2 processed 110710 ao basis integrals from 185 buffers. processed 46918 ao basis integrals from 79 buffers. processed 85811 ao basis integrals from 144 buffers. 20 -139.0286683893 0.5701906745D-06 largest error matrix element: 0.1506309712D-06 norm of error vector: 0.5031429687D-06 current occupation vector 7 2 7 2 processed 110710 ao basis integrals from 185 buffers. processed 46918 ao basis integrals from 79 buffers. processed 85811 ao basis integrals from 144 buffers. 21 -139.0286683893 0.2206213024D-06 largest error matrix element: 0.3484692402D-07 norm of error vector: 0.1031311654D-06 current occupation vector 7 2 7 2 processed 110710 ao basis integrals from 185 buffers. processed 46918 ao basis integrals from 79 buffers. processed 85811 ao basis integrals from 144 buffers. 22 -139.0286683893 0.3844150875D-07 largest error matrix element: -0.1722511768D-07 norm of error vector: 0.5116587529D-07 current occupation vector 7 2 7 2 processed 110710 ao basis integrals from 185 buffers. processed 46918 ao basis integrals from 79 buffers. processed 85811 ao basis integrals from 144 buffers. 23 -139.0286683893 0.8481081615D-08 largest error matrix element: -0.4621715709D-08 norm of error vector: 0.1149961409D-07 current occupation vector 7 2 7 2 processed 110710 ao basis integrals from 185 buffers. processed 46918 ao basis integrals from 79 buffers. processed 85811 ao basis integrals from 144 buffers. 24 -139.0286683893 0.5523091762D-08 largest error matrix element: -0.5146440010D-09 norm of error vector: 0.2049107796D-08 current occupation vector 7 2 7 2 processed 110710 ao basis integrals from 185 buffers. processed 46918 ao basis integrals from 79 buffers. processed 85811 ao basis integrals from 144 buffers. 25 -139.0286683893 0.7062843643D-09 largest error matrix element: -0.1347293000D-09 norm of error vector: 0.4673029642D-09 current occupation vector 7 2 7 2 processed 110710 ao basis integrals from 185 buffers. processed 46918 ao basis integrals from 79 buffers. processed 85811 ao basis integrals from 144 buffers. 26 -139.0286683893 0.1370098479D-09 largest error matrix element: -0.2764963778D-10 norm of error vector: 0.1451194706D-09 current occupation vector 7 2 7 2 SCF has converged. processed 110710 ao basis integrals from 185 buffers. processed 46918 ao basis integrals from 79 buffers. processed 85811 ao basis integrals from 144 buffers. E(SCF)= -139.0286683893 0.3161620965D-10 Eigenvector printing suppressed. @PUTMOS-I, Writing converged MOs to NEWMOS. @PUTMOS-I, Symmetry 1 Full 7 Partial 3 @PUTMOS-I, Symmetry 2 Full 3 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 -26.2675397820 -714.7820189653 A1 A' (1) 2 2 -11.3096077502 -307.7526227616 A1 A' (1) 3 3 -1.5701871690 -42.7273191205 A1 A' (1) 4 4 -0.9528536779 -25.9286816090 A1 A' (1) 5 5 -0.6853391394 -18.6491806157 E A' (1) 6 32 -0.6853391394 -18.6491806157 E A'' (2) 7 6 -0.6616818082 -18.0054265721 A1 A' (1) 8 7 -0.5268418135 -14.3362133730 E A' (1) 9 33 -0.5268418135 -14.3362133730 E A'' (2) +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ 10 8 0.1927404197 5.2447769181 A1 A' (1) 11 9 0.2575713935 7.0089320193 E A' (1) 12 34 0.2575713935 7.0089320193 E A'' (2) 13 10 0.2960617302 8.0563160082 A1 A' (1) 14 35 0.6187288732 16.8366081031 E A'' (2) 15 11 0.6187288732 16.8366081031 E A' (1) 16 12 0.7392437311 20.1160112832 A1 A' (1) 17 13 0.8841495999 24.0591331101 E A' (1) 18 36 0.8841495999 24.0591331101 E A'' (2) 19 14 0.8847366824 24.0751085681 A1 A' (1) 20 15 1.1498348620 31.2888565494 A1 A' (1) 21 16 1.3259423449 36.0810244962 E A' (1) 22 37 1.3259423449 36.0810244962 E A'' (2) 23 17 1.5129435883 41.1696291925 A1 A' (1) 24 38 1.6683771487 45.3992264461 E A'' (2) 25 18 1.6683771487 45.3992264461 E A' (1) 26 39 1.7758621833 48.3240671676 A2 A'' (2) 27 19 1.9916667657 54.1964570612 E A' (1) 28 40 1.9916667657 54.1964570612 E A'' (2) 29 20 2.0549585996 55.9187296895 A1 A' (1) 30 21 2.2053540232 60.0112311349 E A' (1) 31 41 2.2053540232 60.0112311350 E A'' (2) 32 22 2.4552418744 66.8110816084 A1 A' (1) 33 42 2.6680986335 72.6032564873 E A'' (2) 34 23 2.6680986335 72.6032564873 E A' (1) 35 24 2.7750920312 75.5147189774 A1 A' (1) 36 25 3.0494078938 82.9792949411 A1 A' (1) 37 26 3.2026438175 87.1490909664 E A' (1) 38 43 3.2026438175 87.1490909665 E A'' (2) 39 44 3.5125102095 95.5810540314 E A'' (2) 40 27 3.5125102095 95.5810540314 E A' (1) 41 45 3.7636078255 102.4138241516 E A'' (2) 42 28 3.7636078255 102.4138241516 E A' (1) 43 29 4.1862960639 113.9158511761 A1 A' (1) 44 30 14.6127793741 397.6372370767 A1 A' (1) 45 31 33.5600795300 913.2237583783 A1 A' (1) VSCF finished. @CHECKOUT-I, Total execution time : 0.3800 seconds. in runit xvscf 0 GETMEM: Allocated 38 MB of memory in. Full RHF integral transformation Transformation of IIII integrals : 1 pass through the AO integral file was required. 110710 AO integrals were read. 88969 MO integrals were written to HF2. Transformation of IIJJ integrals : 1 pass through the AO integral file was required. 46918 AO integrals were read. 49626 MO integrals were written to HF2. Transformation of IJIJ integrals : 1 pass through the AO integral file was required. 85811 AO integrals were read. 89715 MO integrals were written to HF2. Summary of active molecular orbitals: ------------------------------------------------------------------------ Index Eigenvalue Symmetry Index Eigenvalue Symmetry ------------------------------------------------------------------------ 1 -26.2675398 1 24 2.4552419 1 2 -11.3096078 1 25 2.6680986 1 3 -1.5701872 1 26 2.7750920 1 4 -0.9528537 1 27 3.0494079 1 5 -0.6853391 1 28 3.2026438 1 6 -0.6616818 1 29 3.5125102 1 7 -0.5268418 1 30 3.7636078 1 8 -0.6853391 2 31 4.1862961 1 9 -0.5268418 2 32 14.6127794 1 10 0.1927404 1 33 33.5600795 1 11 0.2575714 1 34 0.2575714 2 12 0.2960617 1 35 0.6187289 2 13 0.6187289 1 36 0.8841496 2 14 0.7392437 1 37 1.3259423 2 15 0.8841496 1 38 1.6683771 2 16 0.8847367 1 39 1.7758622 2 17 1.1498349 1 40 1.9916668 2 18 1.3259423 1 41 2.2053540 2 19 1.5129436 1 42 2.6680986 2 20 1.6683771 1 43 3.2026438 2 21 1.9916668 1 44 3.5125102 2 22 2.0549586 1 45 3.7636078 2 23 2.2053540 1 ------------------------------------------------------------------------ @CHECKOUT-I, Total execution time : 0.5300 seconds. in runit xvtran 0 GETMEM: Allocated 38 MB of memory in. @GMOIAA-I, Processing MO integrals for spin case AA. @GMOIAA-I, Generation of integral list completed. TYPE NUMBER ---- -------- PPPP 96934 PPPH 91088 PPHH 21502 PHPH 12405 PHHH 5908 HHHH 473 TOTAL 228310 @FORMT2-I, Second-order MBPT correlation energies: ---------------------------------------------- E(SCF) = -139.028668389334 a.u. E2(AA) = -0.041293269576 a.u. E2(AB) = -0.281287390692 a.u. E2(TOT) = -0.363873929845 a.u. Total MBPT(2) energy = -139.392542319178 a.u. ---------------------------------------------- Largest T2 amplitudes for spin case AB: _ _ _ _ _ _ i j a b i j a b i j a b ----------------------------------------------------------------------------- [ 6 6 14 14]-0.03202 [ 6 6 12 12]-0.03027 [ 6 6 14 12]-0.02372 [ 6 6 12 14]-0.02372 [ 6 6 19 19]-0.02063 [ 9 9 36 36]-0.01767 [ 7 7 15 15]-0.01767 [ 9 9 35 35]-0.01731 [ 7 7 13 13]-0.01731 [ 9 9 34 34]-0.01725 [ 7 7 11 11]-0.01725 [ 7 7 18 18]-0.01595 [ 9 9 37 37]-0.01595 [ 8 8 38 38]-0.01444 [ 5 5 20 20]-0.01444 ----------------------------------------------------------------------------- Norm of T2AB vector ( 54288 symmetry allowed elements): 0.2546466151. ----------------------------------------------------------------------------- @CHECKOUT-I, Total execution time : 0.1000 seconds. in runit xintprc 0 GETMEM: Allocated 38 MB of memory in. CCSD(T) 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 ----------------------------------------------------------------------------- [ 6 6 14 14]-0.03202 [ 6 6 12 12]-0.03027 [ 6 6 14 12]-0.02372 [ 6 6 12 14]-0.02372 [ 6 6 19 19]-0.02063 [ 9 9 36 36]-0.01767 [ 7 7 15 15]-0.01767 [ 9 9 35 35]-0.01731 [ 7 7 13 13]-0.01731 [ 9 9 34 34]-0.01725 [ 7 7 11 11]-0.01725 [ 7 7 18 18]-0.01595 [ 9 9 37 37]-0.01595 [ 8 8 38 38]-0.01444 [ 5 5 20 20]-0.01444 ----------------------------------------------------------------------------- Norm of T2AB vector ( 54288 symmetry allowed elements): 0.2546466151. ----------------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0412933 a.u. The AB contribution to the correlation energy is: -0.2812874 a.u. The total correlation energy is -0.363873929845 a.u. W(mnij) AB contribution = 0.0480833938 a.u. W(abef) AB contribution = 0.0521838303 a.u. W(mbej) AB contribution = -0.1291183083 a.u. After 1 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0001496164-0.0129393585 6 12 T2 AA 0.0000011195 0.0016819933 8 6 37 12 T2 AB 0.0000006764-0.0024686531 7 4 16 15 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0382236 a.u. The AB contribution to the correlation energy is: -0.3000320 a.u. The total correlation energy is -0.376479159727 a.u. Convergence information after 1 iterations: Largest element of residual vector : -0.12939359E-01. Largest element of DIIS residual : -0.12939359E-01. W(mnij) AB contribution = 0.0558986365 a.u. W(abef) AB contribution = 0.0615665886 a.u. W(mbej) AB contribution = -0.1604971650 a.u. After 2 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000187583-0.0011299546 4 10 T2 AA 0.0000002795-0.0006482882 9 6 34 12 T2 AB 0.0000002650-0.0032776307 6 6 12 12 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0380096 a.u. The AB contribution to the correlation energy is: -0.3080898 a.u. The total correlation energy is -0.384109048554 a.u. Convergence information after 2 iterations: Largest element of residual vector : -0.32776307E-02. Largest element of DIIS residual : -0.33374460E-02. W(mnij) AB contribution = 0.0604332003 a.u. W(abef) AB contribution = 0.0663020650 a.u. W(mbej) AB contribution = -0.1751050375 a.u. After 3 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000215107-0.0021497545 6 12 T2 AA 0.0000001231-0.0002344281 8 6 34 12 T2 AB 0.0000000754-0.0005095179 6 6 12 12 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0376467 a.u. The AB contribution to the correlation energy is: -0.3098725 a.u. The total correlation energy is -0.385165913290 a.u. Convergence information after 3 iterations: Largest element of residual vector : -0.21497545E-02. Largest element of DIIS residual : -0.90108733E-03. W(mnij) AB contribution = 0.0618481892 a.u. W(abef) AB contribution = 0.0678310995 a.u. W(mbej) AB contribution = -0.1803966703 a.u. After 4 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000022599-0.0002847440 6 12 T2 AA 0.0000000313 0.0000811891 7 6 12 11 T2 AB 0.0000000195-0.0002025381 6 6 12 12 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0375419 a.u. The AB contribution to the correlation energy is: -0.3109182 a.u. The total correlation energy is -0.386002046287 a.u. Convergence information after 4 iterations: Largest element of residual vector : -0.28474403E-03. Largest element of DIIS residual : -0.22238150E-03. W(mnij) AB contribution = 0.0619900756 a.u. W(abef) AB contribution = 0.0679644457 a.u. W(mbej) AB contribution = -0.1809257690 a.u. After 5 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000013461-0.0001281649 7 11 T2 AA 0.0000000064 0.0000204268 9 7 34 11 T2 AB 0.0000000052-0.0000441304 6 6 12 12 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0375163 a.u. The AB contribution to the correlation energy is: -0.3110314 a.u. The total correlation energy is -0.386063985552 a.u. Convergence information after 5 iterations: Largest element of residual vector : -0.12816490E-03. Largest element of DIIS residual : -0.60330568E-04. Largest T1 amplitudes for spin case AA: i a i a i a ----------------------------------------------------------------------------- [ 6 12 ]-0.01597 [ 6 14 ]-0.01295 [ 8 35 ]-0.00733 [ 5 13 ]-0.00733 [ 5 11 ] 0.00705 [ 8 34 ] 0.00705 [ 7 11 ]-0.00598 [ 9 34 ]-0.00598 [ 8 36 ] 0.00540 [ 5 15 ] 0.00540 [ 7 13 ] 0.00506 [ 9 35 ] 0.00506 [ 6 22 ] 0.00505 [ 3 12 ] 0.00490 [ 4 14 ] 0.00488 ----------------------------------------------------------------------------- Norm of T1AA vector ( 192 symmetry allowed elements): 0.0332937847. ----------------------------------------------------------------------------- Largest T2 amplitudes for spin case AB: _ _ _ _ _ _ i j a b i j a b i j a b ----------------------------------------------------------------------------- [ 6 6 12 12]-0.03734 [ 6 6 14 14]-0.03463 [ 6 6 14 12]-0.02863 [ 6 6 12 14]-0.02863 [ 9 9 34 34]-0.02193 [ 7 7 11 11]-0.02193 [ 9 9 36 36]-0.02175 [ 7 7 15 15]-0.02175 [ 6 6 19 19]-0.02028 [ 9 9 35 35]-0.01951 [ 7 7 13 13]-0.01951 [ 9 9 36 34]-0.01709 [ 9 9 34 36]-0.01709 [ 7 7 15 11]-0.01709 [ 7 7 11 15]-0.01709 ----------------------------------------------------------------------------- Norm of T2AB vector ( 54288 symmetry allowed elements): 0.2913322133. ----------------------------------------------------------------------------- W(mnij) AB contribution = 0.0620144436 a.u. W(abef) AB contribution = 0.0679912962 a.u. W(mbej) AB contribution = -0.1810156691 a.u. After 6 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000003281-0.0000449683 6 12 T2 AA 0.0000000019-0.0000063321 9 6 34 12 T2 AB 0.0000000015-0.0000137489 9 9 34 34 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0375114 a.u. The AB contribution to the correlation energy is: -0.3110471 a.u. The total correlation energy is -0.386069765011 a.u. Convergence information after 6 iterations: Largest element of residual vector : -0.44968285E-04. Largest element of DIIS residual : -0.24390333E-04. W(mnij) AB contribution = 0.0620128645 a.u. W(abef) AB contribution = 0.0679908781 a.u. W(mbej) AB contribution = -0.1810127102 a.u. After 7 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000001105-0.0000099469 6 12 T2 AA 0.0000000005-0.0000011332 9 6 34 12 T2 AB 0.0000000005 0.0000037746 9 9 10 10 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0375114 a.u. The AB contribution to the correlation energy is: -0.3110478 a.u. The total correlation energy is -0.386070568437 a.u. Convergence information after 7 iterations: Largest element of residual vector : -0.99468621E-05. Largest element of DIIS residual : -0.47577445E-05. W(mnij) AB contribution = 0.0620105528 a.u. W(abef) AB contribution = 0.0679889781 a.u. W(mbej) AB contribution = -0.1810051829 a.u. After 8 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000340-0.0000036284 6 12 T2 AA 0.0000000001 0.0000003083 9 6 37 12 T2 AB 0.0000000001 0.0000008558 9 8 10 10 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0375118 a.u. The AB contribution to the correlation energy is: -0.3110466 a.u. The total correlation energy is -0.386070160182 a.u. Convergence information after 8 iterations: Largest element of residual vector : -0.36284032E-05. Largest element of DIIS residual : -0.13956946E-05. W(mnij) AB contribution = 0.0620106043 a.u. W(abef) AB contribution = 0.0679890869 a.u. W(mbej) AB contribution = -0.1810053479 a.u. After 9 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000074-0.0000008214 6 12 T2 AA 0.0000000000-0.0000001291 9 7 34 11 T2 AB 0.0000000000-0.0000002184 9 8 10 10 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0375119 a.u. The AB contribution to the correlation energy is: -0.3110466 a.u. The total correlation energy is -0.386070301597 a.u. Convergence information after 9 iterations: Largest element of residual vector : -0.82139409E-06. Largest element of DIIS residual : -0.75060982E-06. W(mnij) AB contribution = 0.0620107824 a.u. W(abef) AB contribution = 0.0679892431 a.u. W(mbej) AB contribution = -0.1810058983 a.u. After 10 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000035-0.0000002896 6 12 T2 AA 0.0000000000-0.0000000212 8 7 34 11 T2 AB 0.0000000000-0.0000001129 6 6 12 12 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0375119 a.u. The AB contribution to the correlation energy is: -0.3110467 a.u. The total correlation energy is -0.386070397235 a.u. Convergence information after 10 iterations: Largest element of residual vector : -0.28956489E-06. Largest element of DIIS residual : -0.14475380E-06. Largest T1 amplitudes for spin case AA: i a i a i a ----------------------------------------------------------------------------- [ 6 12 ]-0.01605 [ 6 14 ]-0.01299 [ 5 13 ]-0.00733 [ 8 35 ]-0.00733 [ 5 11 ] 0.00707 [ 8 34 ] 0.00707 [ 7 11 ]-0.00602 [ 9 34 ]-0.00602 [ 8 36 ] 0.00541 [ 5 15 ] 0.00541 [ 7 13 ] 0.00505 [ 9 35 ] 0.00505 [ 6 22 ] 0.00504 [ 4 14 ] 0.00488 [ 3 12 ] 0.00488 ----------------------------------------------------------------------------- Norm of T1AA vector ( 192 symmetry allowed elements): 0.0333601658. ----------------------------------------------------------------------------- Largest T2 amplitudes for spin case AB: _ _ _ _ _ _ i j a b i j a b i j a b ----------------------------------------------------------------------------- [ 6 6 12 12]-0.03736 [ 6 6 14 14]-0.03463 [ 6 6 14 12]-0.02864 [ 6 6 12 14]-0.02864 [ 9 9 34 34]-0.02195 [ 7 7 11 11]-0.02195 [ 9 9 36 36]-0.02175 [ 7 7 15 15]-0.02175 [ 6 6 19 19]-0.02027 [ 9 9 35 35]-0.01951 [ 7 7 13 13]-0.01951 [ 9 9 36 34]-0.01710 [ 9 9 34 36]-0.01710 [ 7 7 15 11]-0.01710 [ 7 7 11 15]-0.01710 ----------------------------------------------------------------------------- Norm of T2AB vector ( 54288 symmetry allowed elements): 0.2913333189. ----------------------------------------------------------------------------- W(mnij) AB contribution = 0.0620108858 a.u. W(abef) AB contribution = 0.0679893442 a.u. W(mbej) AB contribution = -0.1810062353 a.u. After 11 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000008-0.0000001073 6 12 T2 AA 0.0000000000 0.0000000095 7 6 12 11 T2 AB 0.0000000000-0.0000000363 6 6 12 12 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0375119 a.u. The AB contribution to the correlation energy is: -0.3110467 a.u. The total correlation energy is -0.386070444115 a.u. Convergence information after 11 iterations: Largest element of residual vector : -0.10729352E-06. Largest element of DIIS residual : -0.81865434E-07. W(mnij) AB contribution = 0.0620109157 a.u. W(abef) AB contribution = 0.0679893737 a.u. W(mbej) AB contribution = -0.1810063370 a.u. After 12 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000003-0.0000000315 7 11 T2 AA 0.0000000000-0.0000000042 6 4 12 10 T2 AB 0.0000000000-0.0000000209 6 6 12 12 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0375119 a.u. The AB contribution to the correlation energy is: -0.3110467 a.u. The total correlation energy is -0.386070458160 a.u. Convergence information after 12 iterations: Largest element of residual vector : -0.31477195E-07. Largest element of DIIS residual : -0.16715191E-07. W(mnij) AB contribution = 0.0620109269 a.u. W(abef) AB contribution = 0.0679893854 a.u. W(mbej) AB contribution = -0.1810063751 a.u. After 13 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000001-0.0000000107 6 12 T2 AA 0.0000000000-0.0000000015 6 4 12 10 T2 AB 0.0000000000-0.0000000049 7 7 11 11 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0375119 a.u. The AB contribution to the correlation energy is: -0.3110468 a.u. The total correlation energy is -0.386070462034 a.u. Convergence information after 13 iterations: Largest element of residual vector : -0.10742092E-07. Largest element of DIIS residual : -0.68686512E-08. W(mnij) AB contribution = 0.0620109283 a.u. W(abef) AB contribution = 0.0679893870 a.u. W(mbej) AB contribution = -0.1810063804 a.u. After 14 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000000-0.0000000038 9 34 T2 AA 0.0000000000 0.0000000005 7 6 12 11 T2 AB 0.0000000000-0.0000000013 6 6 12 12 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0375119 a.u. The AB contribution to the correlation energy is: -0.3110468 a.u. The total correlation energy is -0.386070462874 a.u. Convergence information after 14 iterations: Largest element of residual vector : -0.37619211E-08. Largest element of DIIS residual : -0.23001209E-08. W(mnij) AB contribution = 0.0620109281 a.u. W(abef) AB contribution = 0.0679893869 a.u. W(mbej) AB contribution = -0.1810063800 a.u. After 15 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000000-0.0000000013 9 34 T2 AA 0.0000000000-0.0000000002 9 6 34 12 T2 AB 0.0000000000 0.0000000005 8 9 10 10 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0375119 a.u. The AB contribution to the correlation energy is: -0.3110468 a.u. The total correlation energy is -0.386070462853 a.u. Convergence information after 15 iterations: Largest element of residual vector : -0.13244287E-08. Largest element of DIIS residual : -0.57290209E-09. Largest T1 amplitudes for spin case AA: i a i a i a ----------------------------------------------------------------------------- [ 6 12 ]-0.01605 [ 6 14 ]-0.01299 [ 5 13 ]-0.00733 [ 8 35 ]-0.00733 [ 5 11 ] 0.00707 [ 8 34 ] 0.00707 [ 7 11 ]-0.00602 [ 9 34 ]-0.00602 [ 8 36 ] 0.00541 [ 5 15 ] 0.00541 [ 7 13 ] 0.00505 [ 9 35 ] 0.00505 [ 6 22 ] 0.00504 [ 4 14 ] 0.00488 [ 3 12 ] 0.00488 ----------------------------------------------------------------------------- Norm of T1AA vector ( 192 symmetry allowed elements): 0.0333603582. ----------------------------------------------------------------------------- Largest T2 amplitudes for spin case AB: _ _ _ _ _ _ i j a b i j a b i j a b ----------------------------------------------------------------------------- [ 6 6 12 12]-0.03736 [ 6 6 14 14]-0.03463 [ 6 6 14 12]-0.02864 [ 6 6 12 14]-0.02864 [ 9 9 34 34]-0.02195 [ 7 7 11 11]-0.02195 [ 9 9 36 36]-0.02175 [ 7 7 15 15]-0.02175 [ 6 6 19 19]-0.02027 [ 9 9 35 35]-0.01951 [ 7 7 13 13]-0.01951 [ 9 9 36 34]-0.01710 [ 9 9 34 36]-0.01710 [ 7 7 15 11]-0.01710 [ 7 7 11 15]-0.01710 ----------------------------------------------------------------------------- Norm of T2AB vector ( 54288 symmetry allowed elements): 0.2913334243. ----------------------------------------------------------------------------- W(mnij) AB contribution = 0.0620109281 a.u. W(abef) AB contribution = 0.0679893868 a.u. W(mbej) AB contribution = -0.1810063798 a.u. After 16 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000000-0.0000000003 6 12 T2 AA 0.0000000000 0.0000000001 6 5 12 11 T2 AB 0.0000000000 0.0000000001 7 7 10 10 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0375119 a.u. The AB contribution to the correlation energy is: -0.3110468 a.u. The total correlation energy is -0.386070462868 a.u. Convergence information after 16 iterations: Largest element of residual vector : -0.27487164E-09. Largest element of DIIS residual : -0.29713874E-09. W(mnij) AB contribution = 0.0620109281 a.u. W(abef) AB contribution = 0.0679893868 a.u. W(mbej) AB contribution = -0.1810063798 a.u. After 17 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000000-0.0000000001 9 34 T2 AA 0.0000000000 0.0000000000 9 6 37 12 T2 AB 0.0000000000 0.0000000000 8 8 12 12 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0375119 a.u. The AB contribution to the correlation energy is: -0.3110468 a.u. The total correlation energy is -0.386070462880 a.u. Convergence information after 17 iterations: Largest element of residual vector : -0.11099800E-09. Largest element of DIIS residual : 0.60949328E-10. W(mnij) AB contribution = 0.0620109281 a.u. W(abef) AB contribution = 0.0679893868 a.u. W(mbej) AB contribution = -0.1810063798 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 6 12 T2 AA 0.0000000000 0.0000000000 6 5 12 11 T2 AB 0.0000000000 0.0000000000 5 7 11 11 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0375119 a.u. The AB contribution to the correlation energy is: -0.3110468 a.u. The total correlation energy is -0.386070462884 a.u. Convergence information after 18 iterations: Largest element of residual vector : -0.42830045E-10. Largest element of DIIS residual : -0.35625333E-10. Amplitude equations converged in 18iterations. The AA contribution to the correlation energy is: -0.0375119 a.u. The AB contribution to the correlation energy is: -0.3110468 a.u. The total correlation energy is -0.386070462885 a.u. The CC iterations have converged. Summary of iterative solution of CC equations ----------------------------------------------------------- Correlation Total Iteration Energy Energy ----------------------------------------------------------- 0 -0.363873929845 -139.392542319178 DIIS 1 -0.376479159727 -139.405147549061 DIIS 2 -0.384109048554 -139.412777437888 DIIS 3 -0.385165913290 -139.413834302624 DIIS 4 -0.386002046287 -139.414670435621 DIIS 5 -0.386063985552 -139.414732374886 DIIS 6 -0.386069765011 -139.414738154345 DIIS 7 -0.386070568437 -139.414738957771 DIIS 8 -0.386070160182 -139.414738549516 DIIS 9 -0.386070301597 -139.414738690931 DIIS 10 -0.386070397235 -139.414738786569 DIIS 11 -0.386070444115 -139.414738833449 DIIS 12 -0.386070458160 -139.414738847494 DIIS 13 -0.386070462034 -139.414738851368 DIIS 14 -0.386070462874 -139.414738852208 DIIS 15 -0.386070462853 -139.414738852187 DIIS 16 -0.386070462868 -139.414738852201 DIIS 17 -0.386070462880 -139.414738852214 DIIS 18 -0.386070462885 -139.414738852219 DIIS ----------------------------------------------------------- A miracle has come to pass. The CC iterations have converged. @DIMT3-I, Dimensions of T3 amplitudes : # abc # ijk Symmetry Spin 3608 42 1 1 3532 42 2 1 11664 182 1 2 11016 142 2 2 11664 182 1 3 11016 142 2 3 3608 42 1 4 3532 42 2 4 @DIMT3-I, Dimensions of T3 amplitudes : # abc # ijk Symmetry Spin 3608 42 1 1 3532 42 2 1 11664 182 1 2 11016 142 2 2 11664 182 1 3 11016 142 2 3 3608 42 1 4 3532 42 2 4 @TRPS-I, Welcome to TRPS. Watch your RUs ! @TRPS-I, Method is CCSD(T) @TRPS-I, Calculation type is second derivative @TRPS-I, Reference function information : Reference function is Hartree-Fock Reference function is RHF Hartree-Fock @TRPS-I, INT1 is true @TRPS-I, INT2 is true @TRPS-I, Lengths of ijka integrals. #1 6072 #2 6072 #3 13872 #4 13872 Max 13872 @INITRP-I, Initializing W intermediate lists. @SETOOOV-I, Some OOOV lists are being transposed. @TRPS-I, Available memory in integer words 9959040 Number of pre-allocated words for TRPS2 86838 Number of free words for TRPS2 9872202 @TRPS2-I, Spin case AAB @TRPS2-I, Number of free integer words 9872202 Number of free double words 4936101 Ratio 2 @TRPS2-I, E4TBAA -0.003326438248 @TRPS2-I, E4TAAA -1.43482273337690D-004 @TRPS2-I, E5ST A 0.000163349837688 @TRPS2-I, E5ST B 0.000095852561357 @SETOOOV-I, Some OOOV lists are being transposed. @GT3E4T-I, Computing fourth-order triples energy @GT3E4T-I, Sufficient memory for in-core algorithm. Memory available 9959040 Memory needed 552960 @GT3E4T-I, Triples energy contribution from IjKa -0.000933882161 @GT3E4T-I, Triples energy contribution from AbCi -0.001358056450 @GT3E4T-I, Total contribution from OOOV -0.000933882161 Total contribution from VVVO -0.001358056450 Total -0.002291938611 @DMPDEN-I, Dumping diagonal elements of density @CCENRG-I, CCSD/QCISD energy will now be evaluated. @CCENRG-I, Correlation energies. ECCAA -0.037511855806 ECCBB 0.000000000000 ECCAB -0.311046751272 Total -0.386070462885 @CCENRG-I, Reference energy -139.028668389334 CCSD/QCISD energy -139.414738852219 @TRPS-I, E4T (T(CCSD)) = -0.006939841042 E5ST = 0.000518404798 E4ST = 0.000000000000 In other words = -0.006939841042 = 0.000518404798 = 0.000000000000 @TRPS-I, CCSD = -139.414738852219 CCSD + T(CCSD) = -139.421678693261 CCSD(T) = -139.421160288463 @CHECKOUT-I, Total execution time : 12.6700 seconds. in runit xvcc 0 GETMEM: Allocated 38 MB of memory in. The Lambda equations are solved for CCSD(T). Initial lambda amplitudes: Largest L1 amplitudes for spin case AA: i a i a i a ----------------------------------------------------------------------------- [ 6 12 ]-0.01605 [ 6 14 ]-0.01299 [ 5 13 ]-0.00733 [ 8 35 ]-0.00733 [ 5 11 ] 0.00707 [ 8 34 ] 0.00707 [ 7 11 ]-0.00602 [ 9 34 ]-0.00602 [ 8 36 ] 0.00541 [ 5 15 ] 0.00541 [ 7 13 ] 0.00505 [ 9 35 ] 0.00505 [ 6 22 ] 0.00504 [ 4 14 ] 0.00488 [ 3 12 ] 0.00488 ----------------------------------------------------------------------------- Norm of L1AA vector ( 192 symmetry allowed elements): 0.0333603587. ----------------------------------------------------------------------------- Largest L2 amplitudes for spin case AB: _ _ _ _ _ _ i j a b i j a b i j a b ----------------------------------------------------------------------------- [ 6 6 12 12]-0.03736 [ 6 6 14 14]-0.03463 [ 6 6 14 12]-0.02864 [ 6 6 12 14]-0.02864 [ 9 9 34 34]-0.02195 [ 7 7 11 11]-0.02195 [ 9 9 36 36]-0.02175 [ 7 7 15 15]-0.02175 [ 6 6 19 19]-0.02027 [ 9 9 35 35]-0.01951 [ 7 7 13 13]-0.01951 [ 9 9 36 34]-0.01710 [ 9 9 34 36]-0.01710 [ 7 7 15 11]-0.01710 [ 7 7 11 15]-0.01710 ----------------------------------------------------------------------------- Norm of L2AB vector ( 54288 symmetry allowed elements): 0.2913334244. ----------------------------------------------------------------------------- The AA contribution to the Lambda pseudoenergy is: -0.0375410 a.u. The AB contribution to the Lambda pseudoenergy is: -0.3111989 a.u. The total Lambda pseudoenergy is -0.386280823282 a.u. The AA contribution to the Lambda pseudoenergy is: -0.0375410 a.u. The AB contribution to the Lambda pseudoenergy is: -0.3111989 a.u. The total Lambda pseudoenergy is -0.386280823282 a.u. After 1 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- L1 AA 0.0001069580 0.0092416221 6 12 L2 AA 0.0000006762 0.0017497571 6 5 14 11 L2 AB 0.0000002976-0.0044534864 6 6 12 12 ------------------------------------------------------------------- The AA contribution to the Lambda pseudoenergy is: -0.0387561 a.u. The AB contribution to the Lambda pseudoenergy is: -0.3160038 a.u. The total Lambda pseudoenergy is -0.393515931336 a.u. Convergence information after 1 iterations: Largest element of residual vector : 0.92416221E-02. Largest element of DIIS residual : 0.92416221E-02. After 2 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- L1 AA 0.0000270767-0.0025417023 6 12 L2 AA 0.0000002047-0.0003965149 6 5 12 11 L2 AB 0.0000000884 0.0010000233 6 6 14 14 ------------------------------------------------------------------- The AA contribution to the Lambda pseudoenergy is: -0.0383777 a.u. The AB contribution to the Lambda pseudoenergy is: -0.3146469 a.u. The total Lambda pseudoenergy is -0.391402335196 a.u. Convergence information after 2 iterations: Largest element of residual vector : -0.25417023E-02. Largest element of DIIS residual : -0.96065912E-03. After 3 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- L1 AA 0.0000041718-0.0002858872 5 11 L2 AA 0.0000000259-0.0000547858 9 6 34 12 L2 AB 0.0000000210-0.0003298527 6 6 12 12 ------------------------------------------------------------------- The AA contribution to the Lambda pseudoenergy is: -0.0384524 a.u. The AB contribution to the Lambda pseudoenergy is: -0.3149557 a.u. The total Lambda pseudoenergy is -0.391860611929 a.u. Convergence information after 3 iterations: Largest element of residual vector : -0.32985272E-03. Largest element of DIIS residual : -0.27264528E-03. After 4 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- L1 AA 0.0000013250-0.0001197391 7 11 L2 AA 0.0000000055-0.0000113471 9 6 36 12 L2 AB 0.0000000054-0.0000784669 6 6 12 12 ------------------------------------------------------------------- The AA contribution to the Lambda pseudoenergy is: -0.0384447 a.u. The AB contribution to the Lambda pseudoenergy is: -0.3149593 a.u. The total Lambda pseudoenergy is -0.391848635539 a.u. Convergence information after 4 iterations: Largest element of residual vector : -0.11973913E-03. Largest element of DIIS residual : -0.81363722E-04. After 5 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- L1 AA 0.0000003873-0.0000339908 6 14 L2 AA 0.0000000023 0.0000040516 6 4 16 12 L2 AB 0.0000000015-0.0000123104 6 6 12 12 ------------------------------------------------------------------- The AA contribution to the Lambda pseudoenergy is: -0.0384431 a.u. The AB contribution to the Lambda pseudoenergy is: -0.3149691 a.u. The total Lambda pseudoenergy is -0.391855352948 a.u. Convergence information after 5 iterations: Largest element of residual vector : -0.33990842E-04. Largest element of DIIS residual : -0.19706553E-04. Largest L1 amplitudes for spin case AA: i a i a i a ----------------------------------------------------------------------------- [ 6 12 ]-0.00878 [ 7 11 ]-0.00703 [ 9 34 ]-0.00703 [ 6 14 ]-0.00692 [ 6 22 ] 0.00557 [ 6 19 ]-0.00482 [ 8 35 ]-0.00460 [ 5 13 ]-0.00460 [ 6 24 ] 0.00444 [ 4 10 ]-0.00366 [ 7 23 ] 0.00353 [ 9 41 ] 0.00353 [ 4 14 ] 0.00318 [ 9 40 ] 0.00311 [ 7 21 ] 0.00311 ----------------------------------------------------------------------------- Norm of L1AA vector ( 192 symmetry allowed elements): 0.0229938252. ----------------------------------------------------------------------------- Largest L2 amplitudes for spin case AB: _ _ _ _ _ _ i j a b i j a b i j a b ----------------------------------------------------------------------------- [ 6 6 12 12]-0.04186 [ 6 6 14 14]-0.03792 [ 6 6 14 12]-0.03152 [ 6 6 12 14]-0.03152 [ 9 9 34 34]-0.02411 [ 7 7 11 11]-0.02411 [ 9 9 36 36]-0.02217 [ 7 7 15 15]-0.02217 [ 9 9 35 35]-0.02065 [ 7 7 13 13]-0.02065 [ 6 6 19 19]-0.02057 [ 9 9 36 34]-0.01772 [ 9 9 34 36]-0.01772 [ 7 7 15 11]-0.01772 [ 7 7 11 15]-0.01772 ----------------------------------------------------------------------------- Norm of L2AB vector ( 54288 symmetry allowed elements): 0.2986817537. ----------------------------------------------------------------------------- After 6 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- L1 AA 0.0000001166-0.0000109302 6 12 L2 AA 0.0000000006-0.0000010542 9 6 34 12 L2 AB 0.0000000004-0.0000037270 6 6 14 14 ------------------------------------------------------------------- The AA contribution to the Lambda pseudoenergy is: -0.0384427 a.u. The AB contribution to the Lambda pseudoenergy is: -0.3149731 a.u. The total Lambda pseudoenergy is -0.391858547081 a.u. Convergence information after 6 iterations: Largest element of residual vector : -0.10930156E-04. Largest element of DIIS residual : -0.59141635E-05. After 7 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- L1 AA 0.0000000331-0.0000044130 6 12 L2 AA 0.0000000002-0.0000005453 9 6 34 12 L2 AB 0.0000000001-0.0000010844 6 6 14 14 ------------------------------------------------------------------- The AA contribution to the Lambda pseudoenergy is: -0.0384426 a.u. The AB contribution to the Lambda pseudoenergy is: -0.3149742 a.u. The total Lambda pseudoenergy is -0.391859418456 a.u. Convergence information after 7 iterations: Largest element of residual vector : -0.44130145E-05. Largest element of DIIS residual : -0.26315155E-05. After 8 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- L1 AA 0.0000000098-0.0000013249 6 12 L2 AA 0.0000000001 0.0000001513 7 6 12 11 L2 AB 0.0000000000-0.0000002863 6 6 12 12 ------------------------------------------------------------------- The AA contribution to the Lambda pseudoenergy is: -0.0384426 a.u. The AB contribution to the Lambda pseudoenergy is: -0.3149743 a.u. The total Lambda pseudoenergy is -0.391859516847 a.u. Convergence information after 8 iterations: Largest element of residual vector : -0.13249147E-05. Largest element of DIIS residual : -0.68521017E-06. After 9 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- L1 AA 0.0000000034-0.0000004362 6 12 L2 AA 0.0000000000 0.0000000346 7 6 12 11 L2 AB 0.0000000000-0.0000000892 6 6 12 12 ------------------------------------------------------------------- The AA contribution to the Lambda pseudoenergy is: -0.0384426 a.u. The AB contribution to the Lambda pseudoenergy is: -0.3149743 a.u. The total Lambda pseudoenergy is -0.391859520028 a.u. Convergence information after 9 iterations: Largest element of residual vector : -0.43619257E-06. Largest element of DIIS residual : -0.15178688E-06. After 10 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- L1 AA 0.0000000008-0.0000000880 6 12 L2 AA 0.0000000000-0.0000000091 6 4 12 10 L2 AB 0.0000000000 0.0000000258 4 4 12 12 ------------------------------------------------------------------- The AA contribution to the Lambda pseudoenergy is: -0.0384426 a.u. The AB contribution to the Lambda pseudoenergy is: -0.3149744 a.u. The total Lambda pseudoenergy is -0.391859527100 a.u. Convergence information after 10 iterations: Largest element of residual vector : -0.88028685E-07. Largest element of DIIS residual : 0.44671566E-07. Largest L1 amplitudes for spin case AA: i a i a i a ----------------------------------------------------------------------------- [ 6 12 ]-0.00881 [ 7 11 ]-0.00705 [ 9 34 ]-0.00705 [ 6 14 ]-0.00694 [ 6 22 ] 0.00557 [ 6 19 ]-0.00483 [ 8 35 ]-0.00460 [ 5 13 ]-0.00460 [ 6 24 ] 0.00444 [ 4 10 ]-0.00366 [ 7 23 ] 0.00352 [ 9 41 ] 0.00352 [ 4 14 ] 0.00319 [ 9 40 ] 0.00311 [ 7 21 ] 0.00311 ----------------------------------------------------------------------------- Norm of L1AA vector ( 192 symmetry allowed elements): 0.0230204990. ----------------------------------------------------------------------------- Largest L2 amplitudes for spin case AB: _ _ _ _ _ _ i j a b i j a b i j a b ----------------------------------------------------------------------------- [ 6 6 12 12]-0.04187 [ 6 6 14 14]-0.03793 [ 6 6 14 12]-0.03152 [ 6 6 12 14]-0.03152 [ 9 9 34 34]-0.02412 [ 7 7 11 11]-0.02412 [ 9 9 36 36]-0.02217 [ 7 7 15 15]-0.02217 [ 9 9 35 35]-0.02065 [ 7 7 13 13]-0.02065 [ 6 6 19 19]-0.02057 [ 9 9 36 34]-0.01772 [ 9 9 34 36]-0.01772 [ 7 7 15 11]-0.01772 [ 7 7 11 15]-0.01772 ----------------------------------------------------------------------------- Norm of L2AB vector ( 54288 symmetry allowed elements): 0.2986877270. ----------------------------------------------------------------------------- After 11 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- L1 AA 0.0000000003 0.0000000276 6 10 L2 AA 0.0000000000-0.0000000032 9 7 35 13 L2 AB 0.0000000000-0.0000000073 7 6 12 11 ------------------------------------------------------------------- The AA contribution to the Lambda pseudoenergy is: -0.0384426 a.u. The AB contribution to the Lambda pseudoenergy is: -0.3149743 a.u. The total Lambda pseudoenergy is -0.391859530569 a.u. Convergence information after 11 iterations: Largest element of residual vector : 0.27632730E-07. Largest element of DIIS residual : 0.14148522E-07. After 12 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- L1 AA 0.0000000001 0.0000000077 6 10 L2 AA 0.0000000000 0.0000000009 9 6 34 12 L2 AB 0.0000000000 0.0000000030 6 6 12 12 ------------------------------------------------------------------- The AA contribution to the Lambda pseudoenergy is: -0.0384426 a.u. The AB contribution to the Lambda pseudoenergy is: -0.3149743 a.u. The total Lambda pseudoenergy is -0.391859531002 a.u. Convergence information after 12 iterations: Largest element of residual vector : 0.76634294E-08. Largest element of DIIS residual : 0.61315761E-08. After 13 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- L1 AA 0.0000000000 0.0000000032 6 14 L2 AA 0.0000000000 0.0000000004 9 6 34 12 L2 AB 0.0000000000 0.0000000017 6 6 12 12 ------------------------------------------------------------------- The AA contribution to the Lambda pseudoenergy is: -0.0384426 a.u. The AB contribution to the Lambda pseudoenergy is: -0.3149743 a.u. The total Lambda pseudoenergy is -0.391859530514 a.u. Convergence information after 13 iterations: Largest element of residual vector : 0.32143197E-08. Largest element of DIIS residual : 0.26657575E-08. After 14 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- L1 AA 0.0000000000 0.0000000016 6 12 L2 AA 0.0000000000-0.0000000001 7 6 12 11 L2 AB 0.0000000000 0.0000000006 6 6 12 12 ------------------------------------------------------------------- The AA contribution to the Lambda pseudoenergy is: -0.0384426 a.u. The AB contribution to the Lambda pseudoenergy is: -0.3149743 a.u. The total Lambda pseudoenergy is -0.391859530190 a.u. Convergence information after 14 iterations: Largest element of residual vector : 0.15967287E-08. Largest element of DIIS residual : 0.95031069E-09. After 15 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- L1 AA 0.0000000000 0.0000000006 6 12 L2 AA 0.0000000000 0.0000000001 9 6 34 12 L2 AB 0.0000000000 0.0000000002 6 6 12 12 ------------------------------------------------------------------- The AA contribution to the Lambda pseudoenergy is: -0.0384426 a.u. The AB contribution to the Lambda pseudoenergy is: -0.3149743 a.u. The total Lambda pseudoenergy is -0.391859530096 a.u. Convergence information after 15 iterations: Largest element of residual vector : 0.59476729E-09. Largest element of DIIS residual : 0.42614296E-09. Largest L1 amplitudes for spin case AA: i a i a i a ----------------------------------------------------------------------------- [ 6 12 ]-0.00881 [ 7 11 ]-0.00705 [ 9 34 ]-0.00705 [ 6 14 ]-0.00694 [ 6 22 ] 0.00557 [ 6 19 ]-0.00483 [ 8 35 ]-0.00460 [ 5 13 ]-0.00460 [ 6 24 ] 0.00444 [ 4 10 ]-0.00366 [ 7 23 ] 0.00352 [ 9 41 ] 0.00352 [ 4 14 ] 0.00319 [ 9 40 ] 0.00311 [ 7 21 ] 0.00311 ----------------------------------------------------------------------------- Norm of L1AA vector ( 192 symmetry allowed elements): 0.0230205023. ----------------------------------------------------------------------------- Largest L2 amplitudes for spin case AB: _ _ _ _ _ _ i j a b i j a b i j a b ----------------------------------------------------------------------------- [ 6 6 12 12]-0.04187 [ 6 6 14 14]-0.03793 [ 6 6 14 12]-0.03152 [ 6 6 12 14]-0.03152 [ 9 9 34 34]-0.02412 [ 7 7 11 11]-0.02412 [ 9 9 36 36]-0.02217 [ 7 7 15 15]-0.02217 [ 9 9 35 35]-0.02065 [ 7 7 13 13]-0.02065 [ 6 6 19 19]-0.02057 [ 9 9 36 34]-0.01772 [ 9 9 34 36]-0.01772 [ 7 7 15 11]-0.01772 [ 7 7 11 15]-0.01772 ----------------------------------------------------------------------------- Norm of L2AB vector ( 54288 symmetry allowed elements): 0.2986877122. ----------------------------------------------------------------------------- After 16 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- L1 AA 0.0000000000 0.0000000003 6 12 L2 AA 0.0000000000 0.0000000000 7 6 12 11 L2 AB 0.0000000000 0.0000000001 6 6 12 12 ------------------------------------------------------------------- The AA contribution to the Lambda pseudoenergy is: -0.0384426 a.u. The AB contribution to the Lambda pseudoenergy is: -0.3149743 a.u. The total Lambda pseudoenergy is -0.391859530088 a.u. Convergence information after 16 iterations: Largest element of residual vector : 0.25687410E-09. Largest element of DIIS residual : 0.13932451E-09. After 17 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- L1 AA 0.0000000000 0.0000000001 6 12 L2 AA 0.0000000000 0.0000000000 8 6 34 14 L2 AB 0.0000000000 0.0000000000 6 6 12 12 ------------------------------------------------------------------- The AA contribution to the Lambda pseudoenergy is: -0.0384426 a.u. The AB contribution to the Lambda pseudoenergy is: -0.3149743 a.u. The total Lambda pseudoenergy is -0.391859530087 a.u. Convergence information after 17 iterations: Largest element of residual vector : 0.83739087E-10. Largest element of DIIS residual : -0.37038120E-10. Amplitude equations converged in 17 iterations. The AA contribution to the Lambda pseudoenergy is: -0.0384426 a.u. The AB contribution to the Lambda pseudoenergy is: -0.3149743 a.u. The total Lambda pseudoenergy is -0.391859530093 a.u. Full Fbar is constructed for CCSD second derivatives s1 after singles, spin case 1 : 0.998665150947326 The AA contribution to the Lambda pseudoenergy is: 0.0000000 a.u. = 0.894968555255. A miracle has come to pass. The CC iterations have converged. @CHECKOUT-I, Total execution time : 4.8400 seconds. in runit xlambda 0 GETMEM: Allocated 38 MB of memory in. CCSD(T) density and intermediates are calculated. The perturbed orbitals are chosen canonical. The iterative expansion of D(ai) converged after 13 iterations. ---------------------------------------------------------------------- Natural orbital occupation numbers ---------------------------------------------------------------------- 1.99972 1.99923 1.98850 1.97692 1.97692 1.97275 1.95983 1.95983 1.95579 0.03767 0.02432 0.02432 0.01974 0.01494 0.01494 0.00951 0.00786 0.00786 0.00596 0.00513 0.00513 0.00458 0.00356 0.00356 0.00298 0.00298 0.00239 0.00193 0.00162 0.00149 0.00149 0.00111 0.00111 0.00084 0.00061 0.00061 0.00049 0.00037 0.00037 0.00032 0.00027 0.00017 0.00010 0.00010 0.00010 Trace of density matrix : 18.0000000000. ---------------------------------------------------------------------- Density calculation successfully completed. @CHECKOUT-I, Total execution time : 0.7200 seconds. in runit xdens 0 GETMEM: Allocated 38 MB of memory in. One- and two-electron integral derivatives are calculated for RHF-CC/MBPT NMR chemical shifts. Gauge including atomic orbitals (GIAOs) are used. Spherical gaussians are used. ipernum 0 Derivatives with respect to Bx are calculated. 4 types of atoms 1 symmetry operations Reflection in the XY-plane Integrals less than 1.00D-14 are neglected Atomic type number 1 -------------------- Nuclear charge: 6 Number of symmetry independent atoms: 1 Highest orbital type: d 3 CGTO's of s type 2 CGTO's of p type 1 CGTO's of d type Atomic type number 2 -------------------- Nuclear charge: 9 Number of symmetry independent atoms: 1 Highest orbital type: d 3 CGTO's of s type 2 CGTO's of p type 1 CGTO's of d type Atomic type number 3 -------------------- Nuclear charge: 1 Number of symmetry independent atoms: 1 Highest orbital type: p 1 CGTO's of s type 1 CGTO's of p type Atomic type number 4 -------------------- Nuclear charge: 1 Number of symmetry independent atoms: 1 Highest orbital type: p 1 CGTO's of s type 1 CGTO's of p type Symmetry-adapted nuclear magnetic moments ----------------------------------------- 0 1 C #1 x 0 7 C #1 y 0 8 C #1 z 1 0 F #2 x 0 9 F #2 y 0 10 F #2 z 2 0 H #3 x 3 11 H #3 y 4 12 H #3 z 5 13 H #4 x 0 14 H #4 y 0 15 H #4 z 6 0 Cartesian Coordinates --------------------- Total number of coordinates: 15 1 C #1 x 1.4090763909 2 y 0.0000000000 3 z 0.0000000000 4 F #2 x -1.2185810814 5 y 0.0000000000 6 z 0.0000000000 7 H #3 1 x 2.0645706788 8 y -0.9698308741 9 z -1.6797963487 10 H #3 2 x 2.0645706788 11 y -0.9698308741 12 z 1.6797963487 13 H #4 x 2.0645706788 14 y 1.9396617482 15 z 0.0000000000 Symmetry Coordinates -------------------- Number of coordinates in each symmetry: 6 9 Symmetry 1 1 C #1 z 3 2 F #2 z 6 3 H #3 x 7 - 10 4 H #3 y 8 - 11 5 H #3 z 9 + 12 6 H #4 z 15 Symmetry 2 7 C #1 x 1 8 C #1 y 2 9 F #2 x 4 10 F #2 y 5 11 H #3 x 7 + 10 12 H #3 y 8 + 11 13 H #3 z 9 - 12 14 H #4 x 13 15 H #4 y 14 Symmmetry Orbitals ------------------ Number of orbitals in each symmetry: 33 14 Symmetry 1 1 C #1 s 1 2 C #1 s 2 3 C #1 s 3 4 C #1 s 4 5 C #1 x 5 6 C #1 y 6 7 C #1 x 8 8 C #1 y 9 9 C #1 xx 11 10 C #1 xy 12 11 C #1 yy 14 12 C #1 zz 16 13 F #2 s 17 14 F #2 s 18 15 F #2 s 19 16 F #2 s 20 17 F #2 x 21 18 F #2 y 22 19 F #2 x 24 20 F #2 y 25 21 F #2 xx 27 22 F #2 xy 28 23 F #2 yy 30 24 F #2 zz 32 25 H #3 s 33 + 34 26 H #3 s 35 + 36 27 H #3 x 37 + 38 28 H #3 y 39 + 40 29 H #3 z 41 - 42 30 H #4 s 43 31 H #4 s 44 32 H #4 x 45 33 H #4 y 46 Symmetry 2 34 C #1 z 7 35 C #1 z 10 36 C #1 xz 13 37 C #1 yz 15 38 F #2 z 23 39 F #2 z 26 40 F #2 xz 29 41 F #2 yz 31 42 H #3 s 33 - 34 43 H #3 s 35 - 36 44 H #3 x 37 - 38 45 H #3 y 39 - 40 46 H #3 z 41 + 42 47 H #4 z 47 HF-SCF contribution to diamagnetic part of shielding tensor ----------------------------------------------------------- Symmetry 1 Bz C #1 z 232.94529111 F #2 z 465.06073456 H #3 x -11.01508527 H #3 y 9.93049365 H #3 z 63.55677378 H #4 z 23.17832712 Symmetry 2 Bx By C #1 x 248.13841349 0.00000000 C #1 y 0.00000000 232.94529111 F #2 x 491.77618330 0.00000000 F #2 y 0.00000000 465.06073456 H #3 x 57.76632760 -6.35956244 H #3 y -5.26460935 52.09002742 H #3 z -9.11857087 9.93049365 H #4 x 28.88316380 6.35956244 H #4 y 5.26460935 34.64507348 Bx By Bz C #1 x 248.138413 0.000000 0.000000 C #1 y 0.000000 232.945291 0.000000 C #1 z 0.000000 0.000000 232.945291 F #2 x 491.776183 0.000000 0.000000 F #2 y 0.000000 465.060735 0.000000 F #2 z 0.000000 0.000000 465.060735 H #31 x 28.883164 -3.179781 -5.507543 H #31 y -2.632305 26.045014 4.965247 H #31 z -4.559285 4.965247 31.778387 H #32 x 28.883164 -3.179781 5.507543 H #32 y -2.632305 26.045014 -4.965247 H #32 z 4.559285 -4.965247 31.778387 H #4 x 28.883164 6.359562 0.000000 H #4 y 5.264609 34.645073 0.000000 H #4 z 0.000000 0.000000 23.178327 Diamagnetic part of shielding tensors ------------------------------------- Symmetry 1 Bz C #1 z 235.92626691 F #2 z 463.70577324 H #3 x -10.68012747 H #3 y 10.25010418 H #3 z 63.88580307 H #4 z 23.06605092 Symmetry 2 Bx By C #1 x 249.50448224 0.00000000 C #1 y 0.00000000 235.92626691 F #2 x 491.71050224 0.00000000 F #2 y 0.00000000 463.70577324 H #3 x 56.91417111 -6.16617447 H #3 y -5.43445147 52.05000225 H #3 z -9.41274605 10.25010418 H #4 x 28.45708555 6.16617447 H #4 y 5.43445147 34.90185174 Bx By Bz C #1 x 249.504482 0.000000 0.000000 C #1 y 0.000000 235.926267 0.000000 C #1 z 0.000000 0.000000 235.926267 F #2 x 491.710502 0.000000 0.000000 F #2 y 0.000000 463.705773 0.000000 F #2 z 0.000000 0.000000 463.705773 H #31 x 28.457086 -3.083087 -5.340064 H #31 y -2.717226 26.025001 5.125052 H #31 z -4.706373 5.125052 31.942902 H #32 x 28.457086 -3.083087 5.340064 H #32 y -2.717226 26.025001 -5.125052 H #32 z 4.706373 -5.125052 31.942902 H #4 x 28.457086 6.166174 0.000000 H #4 y 5.434451 34.901852 0.000000 H #4 z 0.000000 0.000000 23.066051 Evaluation of 1e integral derivatives required 0.09 seconds. Evaluation of 2e integral derivatives required 2.13 seconds. cpu in psphcrt 0.00000000000000D+000 cpu in intexp 0.00000000000000D+000 cpu in dfock 0.130000263452530 cpu in drsym2 0.00000000000000D+000 cpu in dplunk 0.00000000000000D+000 @CHECKOUT-I, Total execution time : 2.2100 seconds. in runit xvdint 0 GETMEM: Allocated 38 MB of memory in. Coupled-perturbed HF (CPHF) equations are solved for RHF-CC/MBPT magnetizabilities and NMR shifts. There is 1 perturbation within irrep 1. CPHF converged after 12 iterations. Tolerances in treatment of perturbed canonical orbitals: Tol1: 0.00001000 Tol2: 25.00000000 uij elements 0.0000000 0.0000000 0.0000000 0.0000000 0.0118533 0.0000000 0.0003560 0.0000000 0.0000000 0.0000000 0.0000000 0.0021088 0.0000000 0.0019694 0.0000000 0.0000000 0.0000000 0.0000000 -0.0702445 0.0000000 -0.1777148 0.0000000 0.0000000 0.0000000 0.0000000 2.3356018 0.0000000 -0.0473153 0.0037921 -0.0770998 -0.1459136 2.8293540 0.0000000 6.8745013 0.0328700 0.0000000 0.0000000 0.0000000 0.0000000 6.5338915 0.0000000 7.9429776 0.0093666 -0.1381453 -0.4420452 0.4351922 0.0150525 8.6154933 0.0000000 0.0000000 -0.0328700 -0.0150525 0.0000000 canonical perturbed fock matrix 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 There are 2 perturbations within irrep 2. CPHF converged after 12 iterations. HF-SCF contribution to paramagnetic part of shielding tensor ------------------------------------------------------------ Bx By Bz C #1 x -51.714827 0.000000 0.000000 C #1 y 0.000000 -124.681857 0.000000 C #1 z 0.000000 0.000000 -124.681857 F #2 x -51.113849 0.000000 0.000000 F #2 y 0.000000 34.925238 0.000000 F #2 z 0.000000 0.000000 34.925238 H #31 x 1.852062 2.268958 3.929951 H #31 y 0.364713 -0.127783 -3.455742 H #31 z 0.631701 -3.455742 -4.118131 H #32 x 1.852062 2.268958 -3.929951 H #32 y 0.364713 -0.127783 3.455742 H #32 z -0.631701 3.455742 -4.118131 H #4 x 1.852062 -4.537916 0.000000 H #4 y -0.729426 -6.113304 0.000000 H #4 z 0.000000 0.000000 1.867390 Tolerances in treatment of perturbed canonical orbitals: Tol1: 0.00001000 Tol2: 25.00000000 Perturbed canonical restriction dropped for orbital pair 5[1] ; 1[2] (Eigenvalue difference is below threshold) Perturbed canonical restriction dropped for orbital pair 1[2] ; 5[1] (Eigenvalue difference is below threshold) Perturbed canonical restriction dropped for orbital pair 7[1] ; 2[2] (Eigenvalue difference is below threshold) Perturbed canonical restriction dropped for orbital pair 2[2] ; 7[1] (Eigenvalue difference is below threshold) uij elements 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.1505004 0.4328324 0.0000000 0.0000000 0.0588073 0.3155484 0.0000000 0.0000000 0.0000000 0.0000000 -0.1505004 0.0000000 -0.4328324 0.0000000 0.0000000 0.0000000 0.0000000 -0.0588073 0.0000000 -0.3155484 canonical perturbed fock matrix 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0026859 0.0000000 0.0000000 0.0000000 0.0000000 0.9234988 0.0000000 0.0000000 0.0000000 0.0000000 -1.0026859 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 -0.9234988 Tolerances in treatment of perturbed canonical orbitals: Tol1: 0.00001000 Tol2: 25.00000000 Perturbed canonical restriction dropped for orbital pair 5[1] ; 1[2] (Eigenvalue difference is below threshold) Perturbed canonical restriction dropped for orbital pair 1[2] ; 5[1] (Eigenvalue difference is below threshold) Perturbed canonical restriction dropped for orbital pair 7[1] ; 2[2] (Eigenvalue difference is below threshold) Perturbed canonical restriction dropped for orbital pair 2[2] ; 7[1] (Eigenvalue difference is below threshold) uij elements -0.0118533 -0.0003560 -0.0021088 -0.0019694 0.0702445 0.1777148 -2.3356018 0.0473153 0.0000000 0.0328700 -6.5338915 -7.9429776 0.0150525 0.0000000 -0.0037921 0.0770998 0.1459136 -2.8293540 0.0000000 -6.8745013 0.0328700 -0.0093666 0.1381453 0.4420452 -0.4351922 0.0150525 -8.6154933 0.0000000 canonical perturbed fock matrix 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 There are 8 special pairs. @CHECKOUT-I, Total execution time : 0.0100 seconds. in runit xcphf 0 GETMEM: Allocated 38 MB of memory in. Chemical shifts are calculated at the CCSD(T) level. Gauge-origin independence is ensured by using gauge-including AOs. Perturbed canonical orbitals are used. 1 1 Bx is a perturbation of irrep 2. here open ifirst,ilast 1 1 ip 1 here open ifirst,ilast 1 2 ip 1 CPHF coeficients for vrt-vrt block: U^x(a,b) = -1/2 S^x(a,b) Transformation of GIAO integrals from AO to MO basis: RHF transformation Transformation of IIIJX integral derivatives. 3 passes through the AO integral derivative file were needed. 445728 AO integral derivatives were read from file IIIJX. Transformation of first index required 1.1 seconds. Transformation of remaining indices required 0.5 seconds. 1202476 MO integral derivatives were written to file DERINT. MO basis integral derivatives are being calculated (Symmetry block 2, perturbation 1) First derivative of the wavefunction is calculated (Symmetry block 2, perturbation 1) Resorts of perturbed amplitudes and integrals required 0.0 seconds. Construction of required 0.3 seconds. Starting iterative solution of the perturbed CC equations. The DIIS procedure is used to accelerate convergence. Convergence criterion is 10**(-10). Maximum number of iterations is 50. Convergence information after 1 iterations: Largest element of residual vector : 0.46571037E-01. Largest element of DIIS residual : 0.46571037E-01. Convergence information after 2 iterations: Largest element of residual vector : -0.81645401E-02. Largest element of DIIS residual : -0.62738281E-02. Convergence information after 3 iterations: Largest element of residual vector : -0.83962479E-02. Largest element of DIIS residual : -0.55560803E-02. Convergence information after 4 iterations: Largest element of residual vector : -0.35076849E-02. Largest element of DIIS residual : 0.63597184E-03. Convergence information after 5 iterations: Largest element of residual vector : -0.58844009E-03. Largest element of DIIS residual : -0.24615841E-03. Convergence information after 6 iterations: Largest element of residual vector : 0.13489572E-03. Largest element of DIIS residual : 0.51561032E-04. Convergence information after 7 iterations: Largest element of residual vector : 0.23614761E-04. Largest element of DIIS residual : 0.12041352E-04. Convergence information after 8 iterations: Largest element of residual vector : 0.66233253E-05. Largest element of DIIS residual : -0.22548813E-05. Convergence information after 9 iterations: Largest element of residual vector : -0.16595384E-05. Largest element of DIIS residual : -0.12488644E-05. Convergence information after 10 iterations: Largest element of residual vector : -0.61136649E-06. Largest element of DIIS residual : -0.18219893E-06. Convergence information after 11 iterations: Largest element of residual vector : -0.18515443E-06. Largest element of DIIS residual : -0.75983768E-07. Convergence information after 12 iterations: Largest element of residual vector : -0.22653509E-07. Largest element of DIIS residual : -0.11590156E-07. Convergence information after 13 iterations: Largest element of residual vector : -0.76452749E-08. Largest element of DIIS residual : -0.41370977E-08. Convergence information after 14 iterations: Largest element of residual vector : -0.19275521E-08. Largest element of DIIS residual : 0.10065057E-08. Convergence information after 15 iterations: Largest element of residual vector : -0.51526901E-09. Largest element of DIIS residual : -0.31775946E-09. Convergence information after 16 iterations: Largest element of residual vector : -0.18436652E-09. Largest element of DIIS residual : -0.13213891E-09. Convergence information after 17 iterations: Largest element of residual vector : -0.68082137E-10. Largest element of DIIS residual : -0.17844928E-10. Perturbed amplitude equations converged in 17 iterations. Dominant contributions to perturbed wavefunction: 8 0 11 0 -0.0498100773 AA 5 0 34 0 0.0498100773 AA 9 0 11 0 0.0335861124 AA 7 0 34 0 -0.0335861124 AA 7 7 35 15 0.0318933536 ABAB 7 7 15 35 0.0318933536 ABAB 9 9 36 13 -0.0318933536 ABAB 9 9 13 36 -0.0318933536 ABAB 9 7 16 15 -0.0310135499 ABAB 7 9 15 16 -0.0310135499 ABAB 9 7 15 16 -0.0310135499 ABAB 7 9 16 15 -0.0310135499 ABAB 7 7 36 16 -0.0310135499 ABAB 7 7 16 36 -0.0310135499 ABAB 9 9 36 16 0.0310135499 ABAB 9 9 16 36 0.0310135499 ABAB 7 0 35 0 0.0299522298 AA 9 0 13 0 -0.0299522298 AA 7 4 34 11 -0.0266525350 ABAB 4 7 11 34 -0.0266525350 ABAB norm of converged amps 0.499324885725040 @GTSPECIN-I, Orbital 5 is mixed with 1 degenerate partners by the perturbation. 1 2 @GTSPECIN-I, Orbital 7 is mixed with 1 degenerate partners by the perturbation. 2 2 @GTSPECIN-I, Orbital 8 is mixed with 1 degenerate partners by the perturbation. 5 1 @GTSPECIN-I, Orbital 9 is mixed with 1 degenerate partners by the perturbation. 7 1 Memory requirement in dtrp1rhfd 780449 There are 156 ijk combinations. Starting iterative solution of the perturbed Lambda equations. The DIIS procedure is used to accelerate convergence. Convergence criterion is 10**(-10). Maximum number of iterations is 50. Convergence information after 1 iterations: Largest element of residual vector : -0.42523712E-01. Largest element of DIIS residual : -0.42523712E-01. Convergence information after 2 iterations: Largest element of residual vector : 0.80362277E-02. Largest element of DIIS residual : 0.69204316E-02. Convergence information after 3 iterations: Largest element of residual vector : 0.81021427E-02. Largest element of DIIS residual : 0.55665362E-02. Convergence information after 4 iterations: Largest element of residual vector : 0.33509501E-02. Largest element of DIIS residual : -0.69119573E-03. Convergence information after 5 iterations: Largest element of residual vector : 0.60072724E-03. Largest element of DIIS residual : 0.24982580E-03. Convergence information after 6 iterations: Largest element of residual vector : -0.13341607E-03. Largest element of DIIS residual : -0.50498264E-04. Convergence information after 7 iterations: Largest element of residual vector : -0.23205111E-04. Largest element of DIIS residual : -0.16064371E-04. Convergence information after 8 iterations: Largest element of residual vector : 0.61674751E-05. Largest element of DIIS residual : 0.32995765E-05. Convergence information after 9 iterations: Largest element of residual vector : 0.22474891E-05. Largest element of DIIS residual : 0.13676059E-05. Convergence information after 10 iterations: Largest element of residual vector : 0.67530578E-06. Largest element of DIIS residual : 0.17260892E-06. Convergence information after 11 iterations: Largest element of residual vector : 0.18666198E-06. Largest element of DIIS residual : 0.80457751E-07. Convergence information after 12 iterations: Largest element of residual vector : 0.27740022E-07. Largest element of DIIS residual : 0.18611202E-07. Convergence information after 13 iterations: Largest element of residual vector : 0.83124679E-08. Largest element of DIIS residual : 0.37504915E-08. Convergence information after 14 iterations: Largest element of residual vector : 0.23846799E-08. Largest element of DIIS residual : -0.12990858E-08. Convergence information after 15 iterations: Largest element of residual vector : 0.75096324E-09. Largest element of DIIS residual : -0.29793329E-09. Convergence information after 16 iterations: Largest element of residual vector : 0.18398319E-09. Largest element of DIIS residual : 0.10065751E-09. Convergence information after 17 iterations: Largest element of residual vector : 0.73001390E-10. Largest element of DIIS residual : -0.16560744E-10. Perturbed Lambda equations converged in 17 iterations. Dominant contributions to perturbed wavefunction: 7 7 35 15 -0.0342269168 ABAB 7 7 15 35 -0.0342269168 ABAB 9 9 36 13 0.0342269168 ABAB 9 9 13 36 0.0342269168 ABAB 9 7 16 15 0.0334778948 ABAB 7 9 15 16 0.0334778948 ABAB 9 7 15 16 0.0334778948 ABAB 7 9 16 15 0.0334778948 ABAB 7 7 36 16 0.0334778948 ABAB 7 7 16 36 0.0334778948 ABAB 9 9 36 16 -0.0334778948 ABAB 9 9 16 36 -0.0334778948 ABAB 8 0 11 0 0.0330294658 AA 5 0 34 0 -0.0330294658 AA 7 0 35 0 -0.0293610351 AA 9 0 13 0 0.0293610351 AA 9 6 11 14 -0.0291881736 ABAB 6 9 14 11 -0.0291881736 ABAB 7 6 34 14 0.0291881736 ABAB 6 7 14 34 0.0291881736 ABAB checksum dl sign 0.2729601096565 42.2104901520666 -1.7588061577597 The first-order density matrix is being calculated (Symmetry block 2, perturbation 1) There are 8 special pairs. Calculation of the contributions of to dI(i,j)/dx required 0.0 seconds. T T T T T @FORMDXIJ-I, Using CC response density for pair ( 1, 5) T T T T T T T T T @FORMDXIJ-I, Using CC response density for pair ( 2, 7) Calculation of the contributions of to dI(i,a)/dx required 0.1 seconds. First-order Z-vector equations are solved for 1 perturbation. Convergence reached after 10 iterations. ip 2 CCSD(T) contribution to the paramagnetic part of the shielding tensor: Bx By Bz C #1 x 1.424133 0.000000 0.000000 C #1 y 0.000000 0.000000 0.000000 C #1 z 0.000000 0.000000 0.000000 F #2 x -9.069059 0.000000 0.000000 F #2 y 0.000000 0.000000 0.000000 F #2 z 0.000000 0.000000 0.000000 H #31 x 0.412115 0.000000 0.000000 H #31 y 0.078198 0.000000 0.000000 H #31 z 0.135443 0.000000 0.000000 H #32 x 0.412115 0.000000 0.000000 H #32 y 0.078198 0.000000 0.000000 H #32 z -0.135443 0.000000 0.000000 H #4 x 0.412115 0.000000 0.000000 H #4 y -0.156396 0.000000 0.000000 H #4 z 0.000000 0.000000 0.000000 Total shielding tensor at the CCSD(T) level: Bx By Bz C #1 x 199.213788 0.000000 0.000000 C #1 y 0.000000 111.244410 0.000000 C #1 z 0.000000 0.000000 111.244410 F #2 x 431.527594 0.000000 0.000000 F #2 y 0.000000 498.631012 0.000000 F #2 z 0.000000 0.000000 498.631012 H #31 x 30.721263 -0.814129 -1.410113 H #31 y -2.274315 25.897218 1.669310 H #31 z -3.939229 1.669310 27.824771 H #32 x 30.721263 -0.814129 1.410113 H #32 y -2.274315 25.897218 -1.669310 H #32 z 3.939229 -1.669310 27.824771 H #4 x 30.721263 1.628258 0.000000 H #4 y 4.548630 28.788547 0.000000 H #4 z 0.000000 0.000000 24.933441 @CHECKOUT-I, Total execution time : 27.9500 seconds. in runit xsdcc 0 GETMEM: Allocated 38 MB of memory in. One- and two-electron integral derivatives are calculated for RHF-CC/MBPT NMR chemical shifts. Gauge including atomic orbitals (GIAOs) are used. Spherical gaussians are used. ipernum 0 Derivatives with respect to By are calculated. 4 types of atoms 1 symmetry operations Reflection in the XY-plane Integrals less than 1.00D-14 are neglected Atomic type number 1 -------------------- Nuclear charge: 6 Number of symmetry independent atoms: 1 Highest orbital type: d 3 CGTO's of s type 2 CGTO's of p type 1 CGTO's of d type Atomic type number 2 -------------------- Nuclear charge: 9 Number of symmetry independent atoms: 1 Highest orbital type: d 3 CGTO's of s type 2 CGTO's of p type 1 CGTO's of d type Atomic type number 3 -------------------- Nuclear charge: 1 Number of symmetry independent atoms: 1 Highest orbital type: p 1 CGTO's of s type 1 CGTO's of p type Atomic type number 4 -------------------- Nuclear charge: 1 Number of symmetry independent atoms: 1 Highest orbital type: p 1 CGTO's of s type 1 CGTO's of p type Symmetry-adapted nuclear magnetic moments ----------------------------------------- 0 1 C #1 x 0 7 C #1 y 0 8 C #1 z 1 0 F #2 x 0 9 F #2 y 0 10 F #2 z 2 0 H #3 x 3 11 H #3 y 4 12 H #3 z 5 13 H #4 x 0 14 H #4 y 0 15 H #4 z 6 0 Cartesian Coordinates --------------------- Total number of coordinates: 15 1 C #1 x 1.4090763909 2 y 0.0000000000 3 z 0.0000000000 4 F #2 x -1.2185810814 5 y 0.0000000000 6 z 0.0000000000 7 H #3 1 x 2.0645706788 8 y -0.9698308741 9 z -1.6797963487 10 H #3 2 x 2.0645706788 11 y -0.9698308741 12 z 1.6797963487 13 H #4 x 2.0645706788 14 y 1.9396617482 15 z 0.0000000000 Symmetry Coordinates -------------------- Number of coordinates in each symmetry: 6 9 Symmetry 1 1 C #1 z 3 2 F #2 z 6 3 H #3 x 7 - 10 4 H #3 y 8 - 11 5 H #3 z 9 + 12 6 H #4 z 15 Symmetry 2 7 C #1 x 1 8 C #1 y 2 9 F #2 x 4 10 F #2 y 5 11 H #3 x 7 + 10 12 H #3 y 8 + 11 13 H #3 z 9 - 12 14 H #4 x 13 15 H #4 y 14 Symmmetry Orbitals ------------------ Number of orbitals in each symmetry: 33 14 Symmetry 1 1 C #1 s 1 2 C #1 s 2 3 C #1 s 3 4 C #1 s 4 5 C #1 x 5 6 C #1 y 6 7 C #1 x 8 8 C #1 y 9 9 C #1 xx 11 10 C #1 xy 12 11 C #1 yy 14 12 C #1 zz 16 13 F #2 s 17 14 F #2 s 18 15 F #2 s 19 16 F #2 s 20 17 F #2 x 21 18 F #2 y 22 19 F #2 x 24 20 F #2 y 25 21 F #2 xx 27 22 F #2 xy 28 23 F #2 yy 30 24 F #2 zz 32 25 H #3 s 33 + 34 26 H #3 s 35 + 36 27 H #3 x 37 + 38 28 H #3 y 39 + 40 29 H #3 z 41 - 42 30 H #4 s 43 31 H #4 s 44 32 H #4 x 45 33 H #4 y 46 Symmetry 2 34 C #1 z 7 35 C #1 z 10 36 C #1 xz 13 37 C #1 yz 15 38 F #2 z 23 39 F #2 z 26 40 F #2 xz 29 41 F #2 yz 31 42 H #3 s 33 - 34 43 H #3 s 35 - 36 44 H #3 x 37 - 38 45 H #3 y 39 - 40 46 H #3 z 41 + 42 47 H #4 z 47 Evaluation of 2e integral derivatives required 2.01 seconds. cpu in psphcrt 0.00000000000000D+000 cpu in intexp 0.00000000000000D+000 cpu in dfock 0.00000000000000D+000 cpu in drsym2 0.00000000000000D+000 cpu in dplunk 0.00000000000000D+000 @CHECKOUT-I, Total execution time : 2.0100 seconds. in runit xvdint 0 GETMEM: Allocated 38 MB of memory in. Chemical shifts are calculated at the CCSD(T) level. Gauge-origin independence is ensured by using gauge-including AOs. Perturbed canonical orbitals are used. 2 1 By is a perturbation of irrep 2. here open ifirst,ilast 1 1 ip 1 here open ifirst,ilast 1 2 ip 1 ip 2 CPHF coeficients for vrt-vrt block: U^x(a,b) = -1/2 S^x(a,b) Transformation of GIAO integrals from AO to MO basis: RHF transformation Transformation of IIIJY integral derivatives. 3 passes through the AO integral derivative file were needed. 510731 AO integral derivatives were read from file IIIJY. Transformation of first index required 1.2 seconds. Transformation of remaining indices required 0.5 seconds. 1202476 MO integral derivatives were written to file DERINT. MO basis integral derivatives are being calculated (Symmetry block 2, perturbation 2) First derivative of the wavefunction is calculated (Symmetry block 2, perturbation 2) Resorts of perturbed amplitudes and integrals required 0.0 seconds. Construction of required 0.3 seconds. Starting iterative solution of the perturbed CC equations. The DIIS procedure is used to accelerate convergence. Convergence criterion is 10**(-10). Maximum number of iterations is 50. Convergence information after 1 iterations: Largest element of residual vector : -0.16016438E+00. Largest element of DIIS residual : -0.16016438E+00. Convergence information after 2 iterations: Largest element of residual vector : -0.37530481E-01. Largest element of DIIS residual : 0.23492684E-01. Convergence information after 3 iterations: Largest element of residual vector : 0.27605201E-01. Largest element of DIIS residual : 0.22172906E-01. Convergence information after 4 iterations: Largest element of residual vector : -0.13360510E-01. Largest element of DIIS residual : -0.96673215E-02. Convergence information after 5 iterations: Largest element of residual vector : -0.48376764E-02. Largest element of DIIS residual : 0.16380449E-02. Convergence information after 6 iterations: Largest element of residual vector : -0.13661483E-02. Largest element of DIIS residual : 0.66505539E-03. Convergence information after 7 iterations: Largest element of residual vector : -0.32999237E-03. Largest element of DIIS residual : 0.26418581E-03. Convergence information after 8 iterations: Largest element of residual vector : 0.18036032E-03. Largest element of DIIS residual : 0.89263872E-04. Convergence information after 9 iterations: Largest element of residual vector : 0.63725622E-04. Largest element of DIIS residual : 0.32892491E-04. Convergence information after 10 iterations: Largest element of residual vector : 0.23251418E-04. Largest element of DIIS residual : -0.13762081E-04. Convergence information after 11 iterations: Largest element of residual vector : -0.81709473E-05. Largest element of DIIS residual : -0.67002504E-05. Convergence information after 12 iterations: Largest element of residual vector : -0.46086329E-05. Largest element of DIIS residual : -0.29312368E-05. Convergence information after 13 iterations: Largest element of residual vector : -0.18254173E-05. Largest element of DIIS residual : 0.10311697E-05. Convergence information after 14 iterations: Largest element of residual vector : 0.69006869E-06. Largest element of DIIS residual : 0.43249538E-06. Convergence information after 15 iterations: Largest element of residual vector : 0.30113380E-06. Largest element of DIIS residual : 0.18824450E-06. Convergence information after 16 iterations: Largest element of residual vector : 0.13324925E-06. Largest element of DIIS residual : -0.78977058E-07. Convergence information after 17 iterations: Largest element of residual vector : -0.53125387E-07. Largest element of DIIS residual : -0.31143874E-07. Convergence information after 18 iterations: Largest element of residual vector : -0.20469048E-07. Largest element of DIIS residual : 0.13881593E-07. Convergence information after 19 iterations: Largest element of residual vector : 0.10344508E-07. Largest element of DIIS residual : 0.80502200E-08. Convergence information after 20 iterations: Largest element of residual vector : 0.50681929E-08. Largest element of DIIS residual : 0.29880568E-08. Convergence information after 21 iterations: Largest element of residual vector : 0.23170852E-08. Largest element of DIIS residual : 0.91935114E-09. Convergence information after 22 iterations: Largest element of residual vector : 0.55770286E-09. Largest element of DIIS residual : -0.40383277E-09. Convergence information after 23 iterations: Largest element of residual vector : -0.27730934E-09. Largest element of DIIS residual : -0.15854113E-09. Convergence information after 24 iterations: Largest element of residual vector : -0.11314356E-09. Largest element of DIIS residual : -0.82833652E-10. Perturbed amplitude equations converged in 24 iterations. Dominant contributions to perturbed wavefunction: 9 6 12 12 0.4273233962 ABAB 6 9 12 12 0.4273233962 ABAB 8 6 12 12 0.4115968747 ABAB 6 8 12 12 0.4115968747 ABAB 9 6 14 14 0.3277513063 ABAB 6 9 14 14 0.3277513063 ABAB 9 6 14 12 0.3124114719 ABAB 6 9 12 14 0.3124114719 ABAB 9 6 34 34 0.3057574303 ABAB 6 9 34 34 0.3057574303 ABAB 9 6 36 36 0.3026807189 ABAB 6 9 36 36 0.3026807189 ABAB 9 6 12 14 0.2846800759 ABAB 6 9 14 12 0.2846800759 ABAB 8 6 36 36 0.2490454332 ABAB 6 8 36 36 0.2490454332 ABAB 9 6 16 16 0.2489159734 ABAB 6 9 16 16 0.2489159734 ABAB 8 6 12 14 0.2435777477 ABAB 6 8 14 12 0.2435777477 ABAB norm of converged amps 3.23580982859256 @GTSPECIN-I, Orbital 5 is mixed with 1 degenerate partners by the perturbation. 1 2 @GTSPECIN-I, Orbital 7 is mixed with 1 degenerate partners by the perturbation. 2 2 @GTSPECIN-I, Orbital 8 is mixed with 1 degenerate partners by the perturbation. 5 1 @GTSPECIN-I, Orbital 9 is mixed with 1 degenerate partners by the perturbation. 7 1 Memory requirement in dtrp1rhfd 780449 There are 156 ijk combinations. Starting iterative solution of the perturbed Lambda equations. The DIIS procedure is used to accelerate convergence. Convergence criterion is 10**(-10). Maximum number of iterations is 50. Convergence information after 1 iterations: Largest element of residual vector : 0.15069310E+00. Largest element of DIIS residual : 0.15069310E+00. Convergence information after 2 iterations: Largest element of residual vector : 0.38721181E-01. Largest element of DIIS residual : -0.26661331E-01. Convergence information after 3 iterations: Largest element of residual vector : -0.27396851E-01. Largest element of DIIS residual : -0.21696789E-01. Convergence information after 4 iterations: Largest element of residual vector : 0.12978433E-01. Largest element of DIIS residual : 0.97275183E-02. Convergence information after 5 iterations: Largest element of residual vector : 0.47157242E-02. Largest element of DIIS residual : -0.16031798E-02. Convergence information after 6 iterations: Largest element of residual vector : 0.13611123E-02. Largest element of DIIS residual : -0.61198345E-03. Convergence information after 7 iterations: Largest element of residual vector : 0.33787172E-03. Largest element of DIIS residual : -0.25862251E-03. Convergence information after 8 iterations: Largest element of residual vector : -0.17625380E-03. Largest element of DIIS residual : -0.93754698E-04. Convergence information after 9 iterations: Largest element of residual vector : -0.66314078E-04. Largest element of DIIS residual : -0.35727814E-04. Convergence information after 10 iterations: Largest element of residual vector : -0.24953302E-04. Largest element of DIIS residual : 0.13323909E-04. Convergence information after 11 iterations: Largest element of residual vector : 0.79427887E-05. Largest element of DIIS residual : 0.65808277E-05. Convergence information after 12 iterations: Largest element of residual vector : 0.45218676E-05. Largest element of DIIS residual : 0.28440480E-05. Convergence information after 13 iterations: Largest element of residual vector : 0.17507281E-05. Largest element of DIIS residual : -0.97219656E-06. Convergence information after 14 iterations: Largest element of residual vector : -0.64944957E-06. Largest element of DIIS residual : -0.41672737E-06. Convergence information after 15 iterations: Largest element of residual vector : -0.29012781E-06. Largest element of DIIS residual : -0.18419920E-06. Convergence information after 16 iterations: Largest element of residual vector : -0.13007670E-06. Largest element of DIIS residual : 0.79784221E-07. Convergence information after 17 iterations: Largest element of residual vector : 0.53683157E-07. Largest element of DIIS residual : 0.33217741E-07. Convergence information after 18 iterations: Largest element of residual vector : 0.21788888E-07. Largest element of DIIS residual : -0.13519254E-07. Convergence information after 19 iterations: Largest element of residual vector : -0.10060824E-07. Largest element of DIIS residual : -0.80537246E-08. Convergence information after 20 iterations: Largest element of residual vector : -0.49358339E-08. Largest element of DIIS residual : -0.29753489E-08. Convergence information after 21 iterations: Largest element of residual vector : -0.23057570E-08. Largest element of DIIS residual : -0.10551057E-08. Convergence information after 22 iterations: Largest element of residual vector : -0.63824247E-09. Largest element of DIIS residual : 0.42592830E-09. Convergence information after 23 iterations: Largest element of residual vector : 0.29189959E-09. Largest element of DIIS residual : 0.17667503E-09. Convergence information after 24 iterations: Largest element of residual vector : 0.12601309E-09. Largest element of DIIS residual : 0.94799406E-10. Perturbed Lambda equations converged in 24 iterations. Dominant contributions to perturbed wavefunction: 9 6 12 12 -0.4752115632 ABAB 6 9 12 12 -0.4752115632 ABAB 8 6 12 12 -0.4558741349 ABAB 6 8 12 12 -0.4558741349 ABAB 9 6 14 14 -0.3617014991 ABAB 6 9 14 14 -0.3617014991 ABAB 9 6 14 12 -0.3469061799 ABAB 6 9 12 14 -0.3469061799 ABAB 9 6 34 34 -0.3251362365 ABAB 6 9 34 34 -0.3251362365 ABAB 9 6 12 14 -0.3146683486 ABAB 6 9 14 12 -0.3146683486 ABAB 9 6 36 36 -0.3057966869 ABAB 6 9 36 36 -0.3057966869 ABAB 8 6 12 14 -0.2695486732 ABAB 6 8 14 12 -0.2695486732 ABAB 9 6 16 16 -0.2530354220 ABAB 6 9 16 16 -0.2530354220 ABAB 9 6 35 35 -0.2508764780 ABAB 6 9 35 35 -0.2508764780 ABAB checksum dl sign 11.2813129780129 236.8344872808842 22.6501532452420 The first-order density matrix is being calculated (Symmetry block 2, perturbation 2) There are 8 special pairs. Calculation of the contributions of to dI(i,j)/dx required 0.0 seconds. T T T T T @FORMDXIJ-I, Using CC response density for pair ( 1, 5) T T T T T T T T T @FORMDXIJ-I, Using CC response density for pair ( 2, 7) Calculation of the contributions of to dI(i,a)/dx required 0.1 seconds. First-order Z-vector equations are solved for 1 perturbation. Convergence reached after 12 iterations. CCSD(T) contribution to the paramagnetic part of the shielding tensor: Bx By Bz C #1 x 0.000000 0.000000 0.000000 C #1 y 0.000000 -3.016481 0.000000 C #1 z 0.000000 0.000000 0.000000 F #2 x 0.000000 0.000000 0.000000 F #2 y 0.000000 -12.463985 0.000000 F #2 z 0.000000 0.000000 0.000000 H #31 x 0.000000 -0.054850 0.000000 H #31 y 0.000000 -0.259703 0.000000 H #31 z 0.000000 -0.206513 0.000000 H #32 x 0.000000 -0.054850 0.000000 H #32 y 0.000000 -0.259703 0.000000 H #32 z 0.000000 0.206513 0.000000 H #4 x 0.000000 0.109700 0.000000 H #4 y 0.000000 -0.617393 0.000000 H #4 z 0.000000 0.000000 0.000000 Total shielding tensor at the CCSD(T) level: Bx By Bz C #1 x 199.213788 0.000000 0.000000 C #1 y 0.000000 108.227929 0.000000 C #1 z 0.000000 0.000000 111.244410 F #2 x 431.527594 0.000000 0.000000 F #2 y 0.000000 486.167026 0.000000 F #2 z 0.000000 0.000000 498.631012 H #31 x 30.721263 -0.868979 -1.410113 H #31 y -2.274315 25.637515 1.669310 H #31 z -3.939229 1.462797 27.824771 H #32 x 30.721263 -0.868979 1.410113 H #32 y -2.274315 25.637515 -1.669310 H #32 z 3.939229 -1.462797 27.824771 H #4 x 30.721263 1.737959 0.000000 H #4 y 4.548630 28.171154 0.000000 H #4 z 0.000000 0.000000 24.933441 @CHECKOUT-I, Total execution time : 30.8500 seconds. in runit xsdcc 0 GETMEM: Allocated 38 MB of memory in. One- and two-electron integral derivatives are calculated for RHF-CC/MBPT NMR chemical shifts. Gauge including atomic orbitals (GIAOs) are used. Spherical gaussians are used. ipernum 0 Derivatives with respect to Bz are calculated. 4 types of atoms 1 symmetry operations Reflection in the XY-plane Integrals less than 1.00D-14 are neglected Atomic type number 1 -------------------- Nuclear charge: 6 Number of symmetry independent atoms: 1 Highest orbital type: d 3 CGTO's of s type 2 CGTO's of p type 1 CGTO's of d type Atomic type number 2 -------------------- Nuclear charge: 9 Number of symmetry independent atoms: 1 Highest orbital type: d 3 CGTO's of s type 2 CGTO's of p type 1 CGTO's of d type Atomic type number 3 -------------------- Nuclear charge: 1 Number of symmetry independent atoms: 1 Highest orbital type: p 1 CGTO's of s type 1 CGTO's of p type Atomic type number 4 -------------------- Nuclear charge: 1 Number of symmetry independent atoms: 1 Highest orbital type: p 1 CGTO's of s type 1 CGTO's of p type Symmetry-adapted nuclear magnetic moments ----------------------------------------- 0 1 C #1 x 0 7 C #1 y 0 8 C #1 z 1 0 F #2 x 0 9 F #2 y 0 10 F #2 z 2 0 H #3 x 3 11 H #3 y 4 12 H #3 z 5 13 H #4 x 0 14 H #4 y 0 15 H #4 z 6 0 Cartesian Coordinates --------------------- Total number of coordinates: 15 1 C #1 x 1.4090763909 2 y 0.0000000000 3 z 0.0000000000 4 F #2 x -1.2185810814 5 y 0.0000000000 6 z 0.0000000000 7 H #3 1 x 2.0645706788 8 y -0.9698308741 9 z -1.6797963487 10 H #3 2 x 2.0645706788 11 y -0.9698308741 12 z 1.6797963487 13 H #4 x 2.0645706788 14 y 1.9396617482 15 z 0.0000000000 Symmetry Coordinates -------------------- Number of coordinates in each symmetry: 6 9 Symmetry 1 1 C #1 z 3 2 F #2 z 6 3 H #3 x 7 - 10 4 H #3 y 8 - 11 5 H #3 z 9 + 12 6 H #4 z 15 Symmetry 2 7 C #1 x 1 8 C #1 y 2 9 F #2 x 4 10 F #2 y 5 11 H #3 x 7 + 10 12 H #3 y 8 + 11 13 H #3 z 9 - 12 14 H #4 x 13 15 H #4 y 14 Symmmetry Orbitals ------------------ Number of orbitals in each symmetry: 33 14 Symmetry 1 1 C #1 s 1 2 C #1 s 2 3 C #1 s 3 4 C #1 s 4 5 C #1 x 5 6 C #1 y 6 7 C #1 x 8 8 C #1 y 9 9 C #1 xx 11 10 C #1 xy 12 11 C #1 yy 14 12 C #1 zz 16 13 F #2 s 17 14 F #2 s 18 15 F #2 s 19 16 F #2 s 20 17 F #2 x 21 18 F #2 y 22 19 F #2 x 24 20 F #2 y 25 21 F #2 xx 27 22 F #2 xy 28 23 F #2 yy 30 24 F #2 zz 32 25 H #3 s 33 + 34 26 H #3 s 35 + 36 27 H #3 x 37 + 38 28 H #3 y 39 + 40 29 H #3 z 41 - 42 30 H #4 s 43 31 H #4 s 44 32 H #4 x 45 33 H #4 y 46 Symmetry 2 34 C #1 z 7 35 C #1 z 10 36 C #1 xz 13 37 C #1 yz 15 38 F #2 z 23 39 F #2 z 26 40 F #2 xz 29 41 F #2 yz 31 42 H #3 s 33 - 34 43 H #3 s 35 - 36 44 H #3 x 37 - 38 45 H #3 y 39 - 40 46 H #3 z 41 + 42 47 H #4 z 47 Evaluation of 2e integral derivatives required 2.01 seconds. cpu in psphcrt 0.00000000000000D+000 cpu in intexp 0.00000000000000D+000 cpu in dfock 0.00000000000000D+000 cpu in drsym2 0.00000000000000D+000 cpu in dplunk 0.00000000000000D+000 @CHECKOUT-I, Total execution time : 2.0100 seconds. in runit xvdint 0 GETMEM: Allocated 38 MB of memory in. Chemical shifts are calculated at the CCSD(T) level. Gauge-origin independence is ensured by using gauge-including AOs. Perturbed canonical orbitals are used. 3 1 Bz is a perturbation of irrep 1. here open ifirst,ilast 1 1 ip 1 CPHF coeficients for vrt-vrt block: U^x(a,b) = -1/2 S^x(a,b) Transformation of GIAO integrals from AO to MO basis: RHF transformation Transformation of IIIIZ integral derivatives. 1 pass through the AO integral derivative file was needed. 241572 AO integral derivatives were read from file IIIIZ. Transformation of first index required 0.7 seconds. Transformation of remaining indices required 0.3 seconds. 549881 MO integral derivatives were written to file DERINT. Transformation of IIJJZ integral derivatives. 1 pass through the AO integral derivative file was needed. 88983 AO integral derivatives were read from file IIJJZ. Transformation of first index required 0.1 seconds. Transformation of remaining indices required 0.1 seconds. 231632 MO integral derivatives were written to file DERINT. Transformation of IJIJZ integral derivatives. 1 pass through the AO integral derivative file was needed. 180874 AO integral derivatives were read from file IJIJZ. Transformation of first index required 0.5 seconds. Transformation of remaining indices required 0.2 seconds. 463264 MO integral derivatives were written to file DERINT. MO basis integral derivatives are being calculated (Symmetry block 1, perturbation 1) First derivative of the wavefunction is calculated (Symmetry block 1, perturbation 1) Resorts of perturbed amplitudes and integrals required 0.0 seconds. Construction of required 0.3 seconds. Starting iterative solution of the perturbed CC equations. The DIIS procedure is used to accelerate convergence. Convergence criterion is 10**(-10). Maximum number of iterations is 50. Convergence information after 1 iterations: Largest element of residual vector : 0.16016438E+00. Largest element of DIIS residual : 0.16016438E+00. Convergence information after 2 iterations: Largest element of residual vector : 0.37530481E-01. Largest element of DIIS residual : -0.23492684E-01. Convergence information after 3 iterations: Largest element of residual vector : -0.27605201E-01. Largest element of DIIS residual : -0.22172906E-01. Convergence information after 4 iterations: Largest element of residual vector : 0.13360510E-01. Largest element of DIIS residual : 0.96673215E-02. Convergence information after 5 iterations: Largest element of residual vector : 0.48376764E-02. Largest element of DIIS residual : -0.16380449E-02. Convergence information after 6 iterations: Largest element of residual vector : 0.13661483E-02. Largest element of DIIS residual : -0.66505539E-03. Convergence information after 7 iterations: Largest element of residual vector : 0.32999237E-03. Largest element of DIIS residual : -0.26418581E-03. Convergence information after 8 iterations: Largest element of residual vector : -0.18036032E-03. Largest element of DIIS residual : -0.89263872E-04. Convergence information after 9 iterations: Largest element of residual vector : -0.63725622E-04. Largest element of DIIS residual : -0.32892491E-04. Convergence information after 10 iterations: Largest element of residual vector : -0.23251418E-04. Largest element of DIIS residual : 0.13762081E-04. Convergence information after 11 iterations: Largest element of residual vector : 0.81709473E-05. Largest element of DIIS residual : 0.67002504E-05. Convergence information after 12 iterations: Largest element of residual vector : 0.46086329E-05. Largest element of DIIS residual : 0.29312368E-05. Convergence information after 13 iterations: Largest element of residual vector : 0.18254173E-05. Largest element of DIIS residual : -0.10311697E-05. Convergence information after 14 iterations: Largest element of residual vector : -0.69006869E-06. Largest element of DIIS residual : -0.43249538E-06. Convergence information after 15 iterations: Largest element of residual vector : -0.30113380E-06. Largest element of DIIS residual : -0.18824450E-06. Convergence information after 16 iterations: Largest element of residual vector : -0.13324925E-06. Largest element of DIIS residual : 0.78977058E-07. Convergence information after 17 iterations: Largest element of residual vector : 0.53125387E-07. Largest element of DIIS residual : 0.31143874E-07. Convergence information after 18 iterations: Largest element of residual vector : 0.20469048E-07. Largest element of DIIS residual : -0.13881594E-07. Convergence information after 19 iterations: Largest element of residual vector : -0.10344508E-07. Largest element of DIIS residual : -0.80502198E-08. Convergence information after 20 iterations: Largest element of residual vector : -0.50681929E-08. Largest element of DIIS residual : -0.29880570E-08. Convergence information after 21 iterations: Largest element of residual vector : -0.23170851E-08. Largest element of DIIS residual : -0.91935098E-09. Convergence information after 22 iterations: Largest element of residual vector : -0.55770299E-09. Largest element of DIIS residual : 0.40383287E-09. Convergence information after 23 iterations: Largest element of residual vector : 0.27730934E-09. Largest element of DIIS residual : 0.15854099E-09. Convergence information after 24 iterations: Largest element of residual vector : 0.11314361E-09. Largest element of DIIS residual : 0.82833654E-10. Perturbed amplitude equations converged in 24 iterations. Dominant contributions to perturbed wavefunction: 7 6 12 12 -0.4273233962 ABAB 6 7 12 12 -0.4273233962 ABAB 6 5 12 12 -0.4115968747 ABAB 5 6 12 12 -0.4115968747 ABAB 7 6 14 14 -0.3277513063 ABAB 6 7 14 14 -0.3277513063 ABAB 7 6 14 12 -0.3124114719 ABAB 6 7 12 14 -0.3124114719 ABAB 7 6 11 11 -0.3057574303 ABAB 6 7 11 11 -0.3057574303 ABAB 7 6 15 15 -0.3026807189 ABAB 6 7 15 15 -0.3026807189 ABAB 7 6 12 14 -0.2846800759 ABAB 6 7 14 12 -0.2846800759 ABAB 6 5 15 15 -0.2490454332 ABAB 5 6 15 15 -0.2490454332 ABAB 7 6 16 16 -0.2489159734 ABAB 6 7 16 16 -0.2489159734 ABAB 6 5 14 12 -0.2435777477 ABAB 5 6 12 14 -0.2435777477 ABAB Total CCSD gradient is -0.000000000170989. norm of converged amps 3.23580982857402 Memory requirement in dtrp1rhfd 802103 There are 156 ijk combinations. Starting iterative solution of the perturbed Lambda equations. The DIIS procedure is used to accelerate convergence. Convergence criterion is 10**(-10). Maximum number of iterations is 50. Convergence information after 1 iterations: Largest element of residual vector : -0.15069310E+00. Largest element of DIIS residual : -0.15069310E+00. Convergence information after 2 iterations: Largest element of residual vector : -0.38721181E-01. Largest element of DIIS residual : 0.26661331E-01. Convergence information after 3 iterations: Largest element of residual vector : 0.27396851E-01. Largest element of DIIS residual : 0.21696789E-01. Convergence information after 4 iterations: Largest element of residual vector : -0.12978433E-01. Largest element of DIIS residual : -0.97275183E-02. Convergence information after 5 iterations: Largest element of residual vector : -0.47157242E-02. Largest element of DIIS residual : 0.16031798E-02. Convergence information after 6 iterations: Largest element of residual vector : -0.13611123E-02. Largest element of DIIS residual : 0.61198345E-03. Convergence information after 7 iterations: Largest element of residual vector : -0.33787172E-03. Largest element of DIIS residual : 0.25862251E-03. Convergence information after 8 iterations: Largest element of residual vector : 0.17625380E-03. Largest element of DIIS residual : 0.93754698E-04. Convergence information after 9 iterations: Largest element of residual vector : 0.66314078E-04. Largest element of DIIS residual : 0.35727814E-04. Convergence information after 10 iterations: Largest element of residual vector : 0.24953302E-04. Largest element of DIIS residual : -0.13323909E-04. Convergence information after 11 iterations: Largest element of residual vector : -0.79427887E-05. Largest element of DIIS residual : -0.65808277E-05. Convergence information after 12 iterations: Largest element of residual vector : -0.45218676E-05. Largest element of DIIS residual : -0.28440480E-05. Convergence information after 13 iterations: Largest element of residual vector : -0.17507281E-05. Largest element of DIIS residual : 0.97219656E-06. Convergence information after 14 iterations: Largest element of residual vector : 0.64944957E-06. Largest element of DIIS residual : 0.41672737E-06. Convergence information after 15 iterations: Largest element of residual vector : 0.29012781E-06. Largest element of DIIS residual : 0.18419920E-06. Convergence information after 16 iterations: Largest element of residual vector : 0.13007670E-06. Largest element of DIIS residual : -0.79784221E-07. Convergence information after 17 iterations: Largest element of residual vector : -0.53683157E-07. Largest element of DIIS residual : -0.33217741E-07. Convergence information after 18 iterations: Largest element of residual vector : -0.21788888E-07. Largest element of DIIS residual : 0.13519254E-07. Convergence information after 19 iterations: Largest element of residual vector : 0.10060824E-07. Largest element of DIIS residual : 0.80537246E-08. Convergence information after 20 iterations: Largest element of residual vector : 0.49358340E-08. Largest element of DIIS residual : 0.29753490E-08. Convergence information after 21 iterations: Largest element of residual vector : 0.23057570E-08. Largest element of DIIS residual : 0.10551058E-08. Convergence information after 22 iterations: Largest element of residual vector : 0.63824242E-09. Largest element of DIIS residual : -0.42592837E-09. Convergence information after 23 iterations: Largest element of residual vector : -0.29189962E-09. Largest element of DIIS residual : -0.17667503E-09. Convergence information after 24 iterations: Largest element of residual vector : -0.12601300E-09. Largest element of DIIS residual : -0.94799339E-10. Perturbed Lambda equations converged in 24 iterations. Dominant contributions to perturbed wavefunction: 7 6 12 12 0.4752115632 ABAB 6 7 12 12 0.4752115632 ABAB 6 5 12 12 0.4558741349 ABAB 5 6 12 12 0.4558741349 ABAB 7 6 14 14 0.3617014991 ABAB 6 7 14 14 0.3617014991 ABAB 7 6 14 12 0.3469061799 ABAB 6 7 12 14 0.3469061799 ABAB 7 6 11 11 0.3251362365 ABAB 6 7 11 11 0.3251362365 ABAB 7 6 12 14 0.3146683486 ABAB 6 7 14 12 0.3146683486 ABAB 7 6 15 15 0.3057966869 ABAB 6 7 15 15 0.3057966869 ABAB 6 5 14 12 0.2695486732 ABAB 5 6 12 14 0.2695486732 ABAB 7 6 16 16 0.2530354220 ABAB 6 7 16 16 0.2530354220 ABAB 7 6 13 13 0.2508764780 ABAB 6 7 13 13 0.2508764780 ABAB Total CCSD gradient is 0.000000000000143. checksum dl sign 11.2813129778634 236.5996622236813 -24.5254951827163 The first-order density matrix is being calculated (Symmetry block 1, perturbation 1) There are 8 special pairs. Calculation of the contributions of to dI(i,j)/dx required 0.0 seconds. Calculation of the contributions of to dI(i,a)/dx required 0.1 seconds. First-order Z-vector equations are solved for 1 perturbation. Convergence reached after 12 iterations. here open ifirst,ilast 1 2 ip 1 ip 2 CCSD(T) contribution to the paramagnetic part of the shielding tensor: Bx By Bz C #1 x 0.000000 0.000000 0.000000 C #1 y 0.000000 0.000000 0.000000 C #1 z 0.000000 0.000000 -3.016481 F #2 x 0.000000 0.000000 0.000000 F #2 y 0.000000 0.000000 0.000000 F #2 z 0.000000 0.000000 -12.463985 H #31 x 0.000000 0.000000 -0.095003 H #31 y 0.000000 0.000000 -0.206513 H #31 z 0.000000 0.000000 -0.498163 H #32 x 0.000000 0.000000 0.095003 H #32 y 0.000000 0.000000 0.206513 H #32 z 0.000000 0.000000 -0.498163 H #4 x 0.000000 0.000000 0.000000 H #4 y 0.000000 0.000000 0.000000 H #4 z 0.000000 0.000000 -0.140473 Total shielding tensor at the CCSD(T) level: Bx By Bz C #1 x 199.213788 0.000000 0.000000 C #1 y 0.000000 108.227929 0.000000 C #1 z 0.000000 0.000000 108.227929 F #2 x 431.527594 0.000000 0.000000 F #2 y 0.000000 486.167026 0.000000 F #2 z 0.000000 0.000000 486.167026 H #31 x 30.721263 -0.868979 -1.505117 H #31 y -2.274315 25.637515 1.462797 H #31 z -3.939229 1.462797 27.326608 H #32 x 30.721263 -0.868979 1.505117 H #32 y -2.274315 25.637515 -1.462797 H #32 z 3.939229 -1.462797 27.326608 H #4 x 30.721263 1.737959 0.000000 H #4 y 4.548630 28.171154 0.000000 H #4 z 0.000000 0.000000 24.792969 @CHECKOUT-I, Total execution time : 29.2500 seconds. in runit xsdcc 0 --------------------------------------------------------------- CCSD(T) Nuclear Magnetic Resonance Shieldings and Anisotropies --------------------------------------------------------------- Z-matrix Atomic Chemical Shielding Anisotropy Center Symbol (ppm) (ppm) --------------------------------------------------------------- 1 C 138.557 90.986 2 F 467.954 27.320 3 H 27.895 7.415 4 H 27.895 7.415 5 H 27.895 7.415 --------------------------------------------------------------- --------------------------------------------------------------- HF-SCF Nuclear Magnetic Resonance Shieldings and Anisotropies --------------------------------------------------------------- Z-matrix Atomic Chemical Shielding Anisotropy Center Symbol (ppm) (ppm) --------------------------------------------------------------- 1 C 137.650 88.160 2 F 480.211 29.662 3 H 28.104 7.340 4 H 28.104 7.340 5 H 28.104 7.340 --------------------------------------------------------------- in runit xjoda 0