in shell rm -f FILES 0 ************************************************************************* 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 Institut fuer Physikalische Chemie University of Texas at Austin Universitaet Mainz Austin, TX 48792, USA D-55099 Mainz, Germany Mainz-Austin-Budapest-Version 2005 ------------------------------------------------------------------- input from ZMAT file ------------------------------------------------------------------- Acetylene, CCSD/DZP excited-state geometry optimization C C 1 RCC* H 1 RCH* 2 A* H 2 RCH* 1 A* 3 D180 RCC=1.36 RCH=1.08 A=124. D180=180. *ACES2(CALC=CC2,BASIS=DZP,EXCITE=EOMEE ESTATE_CONV=10,CONV=10,SCF_CONV=10,CC_CONV=10,LINEQ_CONV=10,ZETA_CONV=10) %excite* 1 1 1 7 0 8 0 1.0 @GTFLGS-W, Keyword ZETA_CONV not known and is ignored. ------------------------------------------------------------------- ACES2 Control Parameters ------------------------------------------------------------------- External Internal Value Units Name Name ------------------------------------------------------------------- PRINT IPRNT 0 *** CALCLEVEL ICLLVL CC2 [ 31] *** DERIV_LEV IDRLVL FIRST [ 1] *** 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 OFF [ 0] *** 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 6500000 words FILE_RECSIZ IFLREC 4096 words NON-HF INONHF OFF [ 0] *** ORBITALS IORBTP STANDARD [ 0] *** SCF_EXPSTAR IRPPLS 8 *** LOCK_ORBOCC ILOCOC OFF [ 0] *** HBAR IHBAR ON [ 1] *** CACHE_RECS ICHREC 10 *** GUESS IGUESS MOREAD [ 0] *** JODA_PRINT IJPRNT 0 *** GEO_METHOD INR NR [ 0] *** GEO_CONV ICONTL 10 H/bohr EIGENVECTOR IVEC 1 *** NEGEVAL IDIE ABORT [ 0] *** CURVILINEAR ICURVY OFF [ 0] *** SCALE_ON ISTCRT 0 *** GEO_MAXSTEP IMXSTP 300 millibohr VIBRATION IVIB NO [ 0] *** EVAL_HESS IRECAL 0 # of cyc. INTEGRALS INTTYP VMOL [ 1] *** FD_STEPSIZE IDISFD 0 10-4 bohr POINTS IGRDFD 0 *** CONTRACTION ICNTYP GENERAL [ 1] *** SYMMETRY ISYM ON [ 0] *** BASIS IBASIS DZP [ 11] *** SPHERICAL IDFGHI ON [ 1] *** RESET_FLAGS IRESET OFF [ 0] *** PERT_ORB IPTORB STANDARD [ 0] *** GENBAS_1 IGNBS1 0 *** GENBAS_2 IGNBS2 0 *** GENBAS_3 IGNBS3 0 *** COORDINATES ICOORD INTERNAL [ 0] *** SYM_CHECK ISYMCK OVERRIDE [ 1] *** SCF_PRINT ISCFPR 0 *** ECP IECP OFF [ 0] *** RESTART_CC ICCRES OFF [ 0] *** TRANS_INV ITRAIN USE [ 0] *** HFSTABILITY ISTABL OFF [ 0] *** ROT_EVEC ROTVEC 0 *** BRUCK_CONV IBRTOL 10D- 4 *** UNITS IUNITS ANGSTROM [ 0] *** FD_USEGROUP IFDGRP FULL [ 0] *** FD_PROJECT IFDPRJ ON [ 0] *** FD_CALTYPE IFDCAL GRADONLY [ 0] *** VTRAN IVTRAN FULL/PARTIAL [ 0] *** HF2_FILE IHF2Fl USE [ 1] *** SUBGROUP ISUBGP DEFAULT [ 0] *** SUBGRPAXIS ISBXYZ X [ 0] *** EXCITE IEXCIT EOMEE [ 3] *** LINEQ_CONV IZTACN 10D- 10 cycles TREAT_PERT ITREAT SIMULTANEOUS [ 0] *** ESTATE_PROP IEXPRP UNRELAXED [ 2] *** 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- 10 *** 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 ABELIAN [ 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] *** GIAO IGIAO OFF [ 1] *** EOM_NSING IEOMSI 10D- 0 *** EOM_NTRIP IEOMTR 10D- 0 *** EOM_NSTATES IMRCCD DAVIDSON [ 0] *** MRCC_DIAG IEOMST 10D- 0 *** NEWNORM INEWNO OFF [ 0] *** TESTSUITE ITESTS OFF [ 0] *** BUFFERSIZE IBUFFS 600 *** SPINORBIT ISOCAL OFF [ 0] *** DCT IDCT OFF [ 0] *** PARALLEL IPARAL ON [ 1] *** PARA_PRINT IPPRIN 0 *** COMM_SIZE IPSIZE *** *** PARA_INT IPINTS ON [ 1] *** RAMAN_INT IRAMIN OFF [ 0] *** RAMAN_ORB IRAMRE UNRELAXED [ 0] *** ------------------------------------------------------------------- 4 entries found in Z-matrix Job Title : Acetylene, CCSD/DZP excited-state geometry optimization There are 4 unique internal coordinates. Of these, 3 will be optimized. User supplied Z-matrix: -------------------------------------------------------------------------------- SYMBOL BOND LENGTH ANGLE ANGLE DIHED ANGLE TO (ANGST) WRT (DEG) WRT (DEG) -------------------------------------------------------------------------------- C C 1 RCC H 1 RCH 2 A H 2 RCH 1 A 3 D180 *Initial values for internal coordinates* Name Value RCC 1.360000 RCH 1.080000 A 124.000000 D180 180.000000 -------------------------------------------------------------------------------- 1 C 6 12.00000 2 C 6 12.00000 3 H 1 1.00783 4 H 1 1.00783 Rotational constants (in cm-1): 1.0512216081 1.1369731016 13.9380743520 Rotational constants (in MHz): 31514.8353944398 34085.6008559980 417853.0155163430 ******************************************************************************** The full molecular point group is C2h . The largest Abelian subgroup of the full molecular point group is C2h . The computational point group is C2h . ******************************************************************************** -------------------------------------------------------------------------------- Analysis of internal coordinates specified by Z-matrix -------------------------------------------------------------------------------- *The nuclear repulsion energy is 22.99846 a.u. *There are 3 degrees of freedom within the tot. symm. molecular subspace. *Z-matrix requests optimization of 3 coordinates. *The optimization is unconstrained and your Z-matrix is great. -------------------------------------------------------------------------------- ---------------------------------------------------------------- Z-matrix Atomic Coordinates (in bohr) Symbol Number X Y Z ---------------------------------------------------------------- C 6 1.26569255 0.22199873 0.00000000 C 6 -1.26569255 -0.22199873 0.00000000 H 1 2.68209918 -1.24738346 0.00000000 H 1 -2.68209918 1.24738346 0.00000000 ---------------------------------------------------------------- Interatomic distance matrix (Angstroms) C C H H [ 1] [ 2] [ 3] [ 4] C [ 1] 0.00000 C [ 2] 1.36000 0.00000 H [ 3] 1.08000 2.15840 0.00000 H [ 4] 2.15840 1.08000 3.13059 0.00000 Rotational constants (in cm-1): 13.9380743520 1.1369731016 1.0512216081 Rotational constants (in MHz): 417853.0155163432 34085.6008559980 31514.8353944398 @GTFLGS-W, Keyword ZETA_CONV not known and is ignored. There are 40 basis functions. in runit xjoda 0 54 0 Serial version of molecule started ------------------------------------------------------------------- input from MOL file ------------------------------------------------------------------- INTGRL 1 0 1 0 0 0 0 0 0 *** ACES2 Program System (Release V0.1) *** Acetylene, CCSD/DZP excited-state geometry optimization 2 2 Z XY 0.10E-08 0 0 9999.00 3.00 6.00000000 1 3 1 1 1 C #1 1.265692550395 0.221998728804 0.000000000000 9 4 4232.6098633000 0.0020290000 0.0000000000 0.000000000 0.0000000000 634.8820190000 0.0155350000 0.0000000000 0.000000000 0.0000000000 146.0970001000 0.0754110000 0.0000000000 0.000000000 0.0000000000 42.4973984000 0.2571210000 0.0000000000 0.000000000 0.0000000000 14.1892004000 0.5965550000 0.0000000000 0.000000000 0.0000000000 1.9665999000 0.2425170000 0.0000000000 0.000000000 0.0000000000 5.1476998000 0.0000000000 1.0000000000 0.000000000 0.0000000000 0.4962000000 0.0000000000 0.0000000000 1.000000000 0.0000000000 0.1533000000 0.0000000000 0.0000000000 0.000000000 1.0000000000 5 2 18.1557007000 0.0185340000 0.0000000000 3.9863999000 0.1154420000 0.0000000000 1.1429000000 0.3862060000 0.0000000000 0.3594000000 0.6400890000 0.0000000000 0.1146000000 0.0000000000 1.0000000000 1 1 0.6540000000 1.0000000000 1.00000000 1 2 1 1 H #2 2.682099176492 -1.247383464022 0.000000000000 4 2 19.2406000000 0.0328280000 0.0000000000 2.8992000000 0.2312080000 0.0000000000 0.6534000000 0.8172380000 0.0000000000 0.1776000000 0.0000000000 1.0000000000 1 1 0.7000000000 1.0000000000 FINISH ------------------------------------------------------------------- One- and two-electron integrals over symmetry-adapted AOs are calculated. Spherical harmonics are used. Integrals less than 0.10E-13 are neglected. Nuclear repulsion energy : 22.9984629883 a.u. required memory for a1 array 4030356 words required memory for a2 array 2092470 words GETMEM: Allocated 30 MB of memory in. @MOLECU-I, One electron integrals required 0.03000 seconds. @TWOEL-I, 14760 integrals of symmetry type I I I I @TWOEL-I, 37150 integrals of symmetry type I J I J @TWOEL-I, 21825 integrals of symmetry type I I J J @TWOEL-I, 16875 integrals of symmetry type I J K L @TWOEL-I, Total number of 2-e integrals 90610. @MOLECU-I, Two electron integrals required 0.31000 seconds. @CHECKOUT-I, Total execution time : 0.3400 seconds. in runit xvmol 0 GETMEM: Allocated 24 MB of memory in. @CHECKOUT-I, Total execution time : 0.0200 seconds. in runit xvmol2ja 0 scf called There are 40 functions in the AO basis. There are 4 irreducible representations. Irrep # of functions 1 15 2 5 3 15 4 5 Parameters for SCF calculation: SCF reference function: RHF Maximum number of iterations: 150 Full symmetry point group: C2h Computational point group: C2h Initial density matrix: MOREAD SCF convergence tolerance: 10**(-10) DIIS convergence acceleration: ON Latest start for DIIS: 8 DIIS order: 6 Memory information: 123813 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. norm,i 1 2.00018146860959 norm,i 2 2.00000008276626 norm,i 3 2.38846029971128 norm,i 4 3.20547121126680 norm,i 5 2.67105909476579 norm,i 6 1.63610302327866 norm,i 7 1.65794188591555 norm,i 8 0.661127932670154 norm,i 9 27.0867962351459 norm,i 10 1.35883386279306 norm,i 11 8.74276256023862 norm,i 12 2.00001445857579 norm,i 13 2.08939251046841 norm,i 14 2.00018329280169 norm,i 15 2.00003214146711 norm,i 16 1.99981853139041 norm,i 17 1.03881856512634 norm,i 18 3.33887206732985 norm,i 19 2.64116613720694 norm,i 20 -1.31968695233696 norm,i 21 -0.223719536054300 norm,i 22 -8.55308850466199D-003 norm,i 23 2.38846029971128 norm,i 24 -2.48896843274273D-002 norm,i 25 1.63610302327866 norm,i 26 -0.983556660631649 norm,i 27 -1.20282750712718D-002 norm,i 28 -5.42096934804331D-002 norm,i 29 0.151892613149416 norm,i 30 -0.119961893862397 norm,i 31 0.183311875959761 norm,i 32 8.55308850466199D-003 norm,i 33 0.00000000000000D+000 norm,i 34 0.00000000000000D+000 norm,i 35 0.00000000000000D+000 norm,i 36 0.00000000000000D+000 norm,i 37 0.00000000000000D+000 norm,i 38 0.00000000000000D+000 norm,i 39 0.00000000000000D+000 norm,i 40 0.00000000000000D+000 @INITGES-I, Occupancies from core Hamiltonian: Alpha population by irrep: 3 1 3 0 Beta population by irrep: 3 1 3 0 -------------------------------------------------------------------- Iteration Total Energy Largest Density Difference -------------------------------------------------------------------- 0 22.9984629883 0.0000000000D+00 current occupation vector 3 1 3 0 3 1 3 0 processed 14760 ao basis integrals from 25 buffers. processed 21825 ao basis integrals from 37 buffers. processed 37150 ao basis integrals from 62 buffers. 1 -68.9781594309 0.2721028605D+01 largest error matrix element: -0.2502498782D+01 norm of error vector: 0.8124842065D+01 current occupation vector 3 1 3 0 3 1 3 0 processed 14760 ao basis integrals from 25 buffers. processed 21825 ao basis integrals from 37 buffers. processed 37150 ao basis integrals from 62 buffers. 2 -72.8399255381 0.4502266141D+01 largest error matrix element: -0.1009505936D+01 norm of error vector: 0.3892265846D+01 current occupation vector 3 1 3 0 3 1 3 0 processed 14760 ao basis integrals from 25 buffers. processed 21825 ao basis integrals from 37 buffers. processed 37150 ao basis integrals from 62 buffers. 3 -75.9392171668 0.4679332969D+01 largest error matrix element: -0.4555434693D+00 norm of error vector: 0.2307901909D+01 current occupation vector 3 1 3 0 3 1 3 0 processed 14760 ao basis integrals from 25 buffers. processed 21825 ao basis integrals from 37 buffers. processed 37150 ao basis integrals from 62 buffers. 4 -76.6401299262 0.4615167867D+00 largest error matrix element: -0.2199080708D+00 norm of error vector: 0.8192457425D+00 current occupation vector 3 1 3 0 3 1 3 0 sum over diagonal and offdiagdiagonal of C(T)*S*C for irrep 1 -6.35047570085590D-014 4.07535480276244D-014 reorthoganalization of MOs is carried out sum over diagonal and offdiagdiagonal of C(T)*S*C for irrep 1 6.66133814775094D-016 -5.29382557838833D-016 sum over diagonal and offdiagdiagonal of C(T)*S*C for irrep 2 -1.11022302462516D-015 -1.13764995145725D-017 reorthoganalization of MOs is carried out sum over diagonal and offdiagdiagonal of C(T)*S*C for irrep 2 -2.22044604925031D-016 2.79955929891453D-016 sum over diagonal and offdiagdiagonal of C(T)*S*C for irrep 3 1.63202784619898D-014 1.12533902486149D-014 reorthoganalization of MOs is carried out sum over diagonal and offdiagdiagonal of C(T)*S*C for irrep 3 -2.22044604925031D-016 1.33492748133582D-015 sum over diagonal and offdiagdiagonal of C(T)*S*C for irrep 4 -1.55431223447522D-015 1.71952537556246D-015 reorthoganalization of MOs is carried out sum over diagonal and offdiagdiagonal of C(T)*S*C for irrep 4 1.11022302462516D-016 -8.90338565473861D-017 processed 14760 ao basis integrals from 25 buffers. processed 21825 ao basis integrals from 37 buffers. processed 37150 ao basis integrals from 62 buffers. 5 -76.7351358584 0.1486418064D+00 largest error matrix element: 0.6112189062D-01 norm of error vector: 0.2846713308D+00 current occupation vector 3 1 3 0 3 1 3 0 processed 14760 ao basis integrals from 25 buffers. processed 21825 ao basis integrals from 37 buffers. processed 37150 ao basis integrals from 62 buffers. 6 -76.7471109968 0.3664854796D-01 largest error matrix element: -0.1008341708D-01 norm of error vector: 0.2691905810D-01 current occupation vector 3 1 3 0 3 1 3 0 processed 14760 ao basis integrals from 25 buffers. processed 21825 ao basis integrals from 37 buffers. processed 37150 ao basis integrals from 62 buffers. 7 -76.7474760794 0.6217467938D-02 largest error matrix element: -0.4479124549D-02 norm of error vector: 0.9812069265D-02 current occupation vector 3 1 3 0 3 1 3 0 processed 14760 ao basis integrals from 25 buffers. processed 21825 ao basis integrals from 37 buffers. processed 37150 ao basis integrals from 62 buffers. 8 -76.7475409580 0.3851284667D-02 largest error matrix element: -0.8401746053D-03 norm of error vector: 0.2299353307D-02 current occupation vector 3 1 3 0 3 1 3 0 processed 14760 ao basis integrals from 25 buffers. processed 21825 ao basis integrals from 37 buffers. processed 37150 ao basis integrals from 62 buffers. 9 -76.7475435875 0.1031680747D-02 largest error matrix element: 0.4975170556D-04 norm of error vector: 0.2006039492D-03 current occupation vector 3 1 3 0 3 1 3 0 sum over diagonal and offdiagdiagonal of C(T)*S*C for irrep 1 -6.27276008913213D-014 3.07881725544913D-014 reorthoganalization of MOs is carried out sum over diagonal and offdiagdiagonal of C(T)*S*C for irrep 1 -6.66133814775094D-016 -2.79110905493822D-016 sum over diagonal and offdiagdiagonal of C(T)*S*C for irrep 2 8.88178419700125D-016 -5.96745299252495D-017 reorthoganalization of MOs is carried out sum over diagonal and offdiagdiagonal of C(T)*S*C for irrep 2 4.44089209850063D-016 -3.49483676454756D-017 sum over diagonal and offdiagdiagonal of C(T)*S*C for irrep 3 2.18713935851156D-014 9.22636935422603D-015 reorthoganalization of MOs is carried out sum over diagonal and offdiagdiagonal of C(T)*S*C for irrep 3 -7.77156117237610D-016 -2.45912741440800D-017 sum over diagonal and offdiagdiagonal of C(T)*S*C for irrep 4 -2.10942374678780D-015 3.12020806802061D-015 reorthoganalization of MOs is carried out sum over diagonal and offdiagdiagonal of C(T)*S*C for irrep 4 3.33066907387547D-016 3.46283480100911D-016 processed 14760 ao basis integrals from 25 buffers. processed 21825 ao basis integrals from 37 buffers. processed 37150 ao basis integrals from 62 buffers. 10 -76.7475436011 0.7115217918D-04 largest error matrix element: 0.1109033509D-04 norm of error vector: 0.3886644025D-04 current occupation vector 3 1 3 0 3 1 3 0 processed 14760 ao basis integrals from 25 buffers. processed 21825 ao basis integrals from 37 buffers. processed 37150 ao basis integrals from 62 buffers. 11 -76.7475436017 0.2023258023D-04 largest error matrix element: -0.1109327325D-05 norm of error vector: 0.5137750955D-05 current occupation vector 3 1 3 0 3 1 3 0 processed 14760 ao basis integrals from 25 buffers. processed 21825 ao basis integrals from 37 buffers. processed 37150 ao basis integrals from 62 buffers. 12 -76.7475436017 0.3868596674D-05 largest error matrix element: 0.2261631054D-06 norm of error vector: 0.9259416233D-06 current occupation vector 3 1 3 0 3 1 3 0 processed 14760 ao basis integrals from 25 buffers. processed 21825 ao basis integrals from 37 buffers. processed 37150 ao basis integrals from 62 buffers. 13 -76.7475436017 0.3522383734D-06 largest error matrix element: 0.5823913005D-07 norm of error vector: 0.1697876192D-06 current occupation vector 3 1 3 0 3 1 3 0 processed 14760 ao basis integrals from 25 buffers. processed 21825 ao basis integrals from 37 buffers. processed 37150 ao basis integrals from 62 buffers. 14 -76.7475436017 0.6297222133D-07 largest error matrix element: -0.1056576757D-07 norm of error vector: 0.4138283143D-07 current occupation vector 3 1 3 0 3 1 3 0 sum over diagonal and offdiagdiagonal of C(T)*S*C for irrep 1 -6.56141807553468D-014 3.24384756469701D-014 reorthoganalization of MOs is carried out sum over diagonal and offdiagdiagonal of C(T)*S*C for irrep 1 0.00000000000000D+000 1.71804825360342D-016 sum over diagonal and offdiagdiagonal of C(T)*S*C for irrep 2 1.11022302462516D-016 -1.49434780752377D-015 reorthoganalization of MOs is carried out sum over diagonal and offdiagdiagonal of C(T)*S*C for irrep 2 -1.11022302462516D-016 -5.57340267755041D-017 sum over diagonal and offdiagdiagonal of C(T)*S*C for irrep 3 1.59872115546023D-014 9.80394941387153D-015 reorthoganalization of MOs is carried out sum over diagonal and offdiagdiagonal of C(T)*S*C for irrep 3 1.11022302462516D-016 -6.49281433061968D-016 sum over diagonal and offdiagdiagonal of C(T)*S*C for irrep 4 -9.99200722162641D-016 2.39596943419021D-015 reorthoganalization of MOs is carried out sum over diagonal and offdiagdiagonal of C(T)*S*C for irrep 4 -5.55111512312578D-016 -1.40902713165891D-016 processed 14760 ao basis integrals from 25 buffers. processed 21825 ao basis integrals from 37 buffers. processed 37150 ao basis integrals from 62 buffers. 15 -76.7475436017 0.1472232591D-07 largest error matrix element: -0.4061962680D-08 norm of error vector: 0.9869066741D-08 current occupation vector 3 1 3 0 3 1 3 0 processed 14760 ao basis integrals from 25 buffers. processed 21825 ao basis integrals from 37 buffers. processed 37150 ao basis integrals from 62 buffers. 16 -76.7475436017 0.3420487490D-08 largest error matrix element: 0.8870866145D-09 norm of error vector: 0.2069635988D-08 current occupation vector 3 1 3 0 3 1 3 0 processed 14760 ao basis integrals from 25 buffers. processed 21825 ao basis integrals from 37 buffers. processed 37150 ao basis integrals from 62 buffers. 17 -76.7475436017 0.8252339923D-09 largest error matrix element: 0.5787205760D-10 norm of error vector: 0.1660322583D-09 current occupation vector 3 1 3 0 3 1 3 0 SCF has converged. processed 14760 ao basis integrals from 25 buffers. processed 21825 ao basis integrals from 37 buffers. processed 37150 ao basis integrals from 62 buffers. E(SCF)= -76.7475436017 0.5208453113D-10 Eigenvector printing suppressed. @PUTMOS-I, Writing converged MOs to NEWMOS. @PUTMOS-I, Symmetry 1 Full 3 Partial 3 @PUTMOS-I, Symmetry 2 Full 1 Partial 1 @PUTMOS-I, Symmetry 3 Full 3 Partial 3 @PUTMOS-I, Symmetry 4 Full 1 Partial 1 @PRJDEN-I, Analyzing reference function density. Trace of projected alpha density matrix = 1.000000000 Alpha part of wavefunction is symmetric. ORBITAL EIGENVALUES (ALPHA) (1H = 27.2116080 eV) MO # E(hartree) E(eV) FULLSYM COMPSYM ---- -------------------- -------------------- ------- --------- 1 1 -11.2978420052 -307.4324478908 Ag Ag (1) 2 21 -11.2963616841 -307.3921659733 Bu Bu (3) 3 2 -1.0133842744 -27.5758156292 Ag Ag (1) 4 22 -0.7713134940 -20.9886804444 Bu Bu (3) 5 3 -0.6016226256 -16.3711190527 Ag Ag (1) 6 23 -0.4152174149 -11.2987335280 Bu Bu (3) 7 16 -0.3865497628 -10.5186406190 Au Au (2) +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ 8 4 0.0404006201 1.0993658378 Ag Ag (1) 9 36 0.1365988369 3.7170740027 Bg Bg (4) 10 24 0.2597950351 7.0694406560 Bu Bu (3) 11 5 0.3537777963 9.6268627123 Ag Ag (1) 12 25 0.3758746533 10.2281537226 Bu Bu (3) 13 6 0.4130301097 11.2392134368 Ag Ag (1) 14 26 0.4590538832 12.4915943215 Bu Bu (3) 15 17 0.4756396980 12.9429210111 Au Au (2) 16 7 0.5434456081 14.7880288567 Ag Ag (1) 17 37 0.5888569324 16.0237440125 Bg Bg (4) 18 8 0.7442521166 20.2522968491 Ag Ag (1) 19 27 0.7688836777 20.9225612340 Bu Bu (3) 20 28 1.0621778147 28.9035663197 Bu Bu (3) 21 29 1.1868704903 32.2966545277 Bu Bu (3) 22 9 1.2604530767 34.2989550253 Ag Ag (1) 23 18 1.2885220277 35.0627563163 Au Au (2) 24 38 1.3169712030 35.8369041234 Bg Bg (4) 25 10 1.4613295253 39.7651262020 Ag Ag (1) 26 30 1.5143433813 41.2077184695 Bu Bu (3) 27 19 1.6044284704 43.6590786019 Au Au (2) 28 11 1.7927822961 48.7844890698 Ag Ag (1) 29 31 1.8636106355 50.7118420774 Bu Bu (3) 30 39 1.8896727886 51.4210351708 Bg Bg (4) 31 32 2.1481756600 58.4553139760 Bu Bu (3) 32 12 2.1777519430 59.2601321933 Ag Ag (1) 33 20 2.2419664342 61.0075117555 Au Au (2) 34 40 2.3921675803 65.0947264653 Bg Bg (4) 35 13 2.4344207173 66.2445022661 Ag Ag (1) 36 33 2.6374841059 71.7701835966 Bu Bu (3) 37 34 2.9489023039 80.2443735228 Bu Bu (3) 38 14 3.0513935141 83.0333241587 Ag Ag (1) 39 15 23.8100169803 647.9088485416 Ag Ag (1) 40 35 24.2147998352 658.9236409137 Bu Bu (3) VSCF finished. @CHECKOUT-I, Total execution time : 0.1000 seconds. in runit xvscf 0 scf called here for findif GETMEM: Allocated 24 MB of memory in. Full RHF integral transformation Transformation of IIII integrals : 1 pass through the AO integral file was required. 14760 AO integrals were read. 14760 MO integrals were written to HF2. Transformation of IIJJ integrals : 1 pass through the AO integral file was required. 21825 AO integrals were read. 21825 MO integrals were written to HF2. Transformation of IJIJ integrals : 1 pass through the AO integral file was required. 37150 AO integrals were read. 37150 MO integrals were written to HF2. Transformation of IJKL integrals : 1 pass through the AO integral file was required. 16875 AO integrals were read. 16875 MO integrals were written to HF2. Summary of active molecular orbitals: ------------------------------------------------------------------------ Index Eigenvalue Symmetry Index Eigenvalue Symmetry ------------------------------------------------------------------------ 1 -11.2978420 1 21 1.2885220 2 2 -1.0133843 1 22 1.6044285 2 3 -0.6016226 1 23 2.2419664 2 4 -0.3865498 2 24 0.2597950 3 5 -11.2963617 3 25 0.3758747 3 6 -0.7713135 3 26 0.4590539 3 7 -0.4152174 3 27 0.7688837 3 8 0.0404006 1 28 1.0621778 3 9 0.3537778 1 29 1.1868705 3 10 0.4130301 1 30 1.5143434 3 11 0.5434456 1 31 1.8636106 3 12 0.7442521 1 32 2.1481757 3 13 1.2604531 1 33 2.6374841 3 14 1.4613295 1 34 2.9489023 3 15 1.7927823 1 35 24.2147998 3 16 2.1777519 1 36 0.1365988 4 17 2.4344207 1 37 0.5888569 4 18 3.0513935 1 38 1.3169712 4 19 23.8100170 1 39 1.8896728 4 20 0.4756397 2 40 2.3921676 4 ------------------------------------------------------------------------ @CHECKOUT-I, Total execution time : 0.0700 seconds. in runit xvtran 0 GETMEM: Allocated 24 MB of memory in. @GMOIAA-I, Processing MO integrals for spin case AA. @GMOIAA-I, Generation of integral list completed. TYPE NUMBER ---- -------- PPPP 41773 PPPH 34808 PPHH 7489 PHPH 4477 PHHH 1915 HHHH 148 TOTAL 90610 @FORMT2-I, Second-order MBPT correlation energies: ---------------------------------------------- E(SCF) = -76.747543601689 a.u. E2(AA) = -0.035604003812 a.u. E2(AB) = -0.247661879878 a.u. E2(TOT) = -0.318869887501 a.u. Total MBPT(2) energy = -77.066413489190 a.u. ---------------------------------------------- Largest T2 amplitudes for spin case AB: _ _ _ _ _ _ i j a b i j a b i j a b ----------------------------------------------------------------------------- [ 7 7 8 8]-0.13094 [ 4 4 36 36]-0.09196 [ 7 4 8 36]-0.08450 [ 4 7 36 8]-0.08450 [ 4 4 37 36]-0.04023 [ 4 4 36 37]-0.04023 [ 7 7 11 8] 0.03565 [ 7 7 8 11] 0.03565 [ 7 4 8 37]-0.03552 [ 4 7 37 8]-0.03552 [ 7 3 8 27]-0.03453 [ 3 7 27 8]-0.03453 [ 4 4 20 20]-0.03208 [ 4 4 37 37]-0.03044 [ 4 3 36 27]-0.03006 ----------------------------------------------------------------------------- Norm of T2AB vector ( 14747 symmetry allowed elements): 0.3378336840. ----------------------------------------------------------------------------- @CHECKOUT-I, Total execution time : 0.0400 seconds. in runit xintprc 0 GETMEM: Allocated 24 MB of memory in. Property integrals will be calculated. -------------------------------------------------------------- Property evaluated at Property type X Y Z -------------------------------------------------------------- Dipole moment ---- ---- ---- Quadrupole moment ---- ---- ---- Octopole moment ---- ---- ---- Relativisitic corr. ---- ---- ---- Second moment 0.0000000 0.0000000 0.0000000 Electron density 1.2656926 0.2219987 0.0000000 Electron density -1.2656926 -0.2219987 0.0000000 Electron density 2.6820992 -1.2473835 0.0000000 Electron density -2.6820992 1.2473835 0.0000000 Field gradient 1.2656926 0.2219987 0.0000000 Field gradient -1.2656926 -0.2219987 0.0000000 Field gradient 2.6820992 -1.2473835 0.0000000 Field gradient -2.6820992 1.2473835 0.0000000 Potential 1.2656926 0.2219987 0.0000000 Potential -1.2656926 -0.2219987 0.0000000 Potential 2.6820992 -1.2473835 0.0000000 Potential -2.6820992 1.2473835 0.0000000 -------------------------------------------------------------- @CHECKOUT-I, Total execution time : 0.2400 seconds. in runit xvprop 0 GETMEM: Allocated 24 MB of memory in. CC2 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 ----------------------------------------------------------------------------- [ 7 7 8 8]-0.13094 [ 4 4 36 36]-0.09196 [ 7 4 8 36]-0.08450 [ 4 7 36 8]-0.08450 [ 4 4 37 36]-0.04023 [ 4 4 36 37]-0.04023 [ 7 7 11 8] 0.03565 [ 7 7 8 11] 0.03565 [ 7 4 8 37]-0.03552 [ 4 7 37 8]-0.03552 [ 7 3 8 27]-0.03453 [ 3 7 27 8]-0.03453 [ 4 4 20 20]-0.03208 [ 4 4 37 37]-0.03044 [ 4 3 36 27]-0.03006 ----------------------------------------------------------------------------- Norm of T2AB vector ( 14747 symmetry allowed elements): 0.3378336840. ----------------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0356040 a.u. The AB contribution to the correlation energy is: -0.2476619 a.u. The total correlation energy is -0.318869887501 a.u. W(mnij) AB contribution = 0.0000000000 a.u. W(abef) AB contribution = 0.0000000000 a.u. W(mbej) AB contribution = 0.0000000000 a.u. After 1 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0006959221 0.0277188452 4 20 T2 AA 0.0000000000 0.0000000000 4 3 37 27 T2 AB 0.0000000000 0.0000000000 1 1 8 8 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0355897 a.u. The AB contribution to the correlation energy is: -0.2474631 a.u. The total correlation energy is -0.318642552132 a.u. Convergence information after 1 iterations: Largest element of residual vector : 0.27718845E-01. Largest element of DIIS residual : 0.27718845E-01. W(mnij) AB contribution = 0.0000035352 a.u. W(abef) AB contribution = 0.0000027415 a.u. W(mbej) AB contribution = 0.0000968861 a.u. After 2 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0001320810-0.0045356717 2 8 T2 AA 0.0000020235 0.0029096377 7 4 36 8 T2 AB 0.0000011360-0.0072685021 7 7 8 8 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0364453 a.u. The AB contribution to the correlation energy is: -0.2522003 a.u. The total correlation energy is -0.325091026005 a.u. Convergence information after 2 iterations: Largest element of residual vector : -0.72685021E-02. Largest element of DIIS residual : -0.74700321E-02. W(mnij) AB contribution = 0.0000066685 a.u. W(abef) AB contribution = 0.0000051959 a.u. W(mbej) AB contribution = 0.0001230776 a.u. After 3 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0001000330-0.0039011989 2 8 T2 AA 0.0000002947 0.0004078499 7 4 36 8 T2 AB 0.0000001721-0.0012368128 7 7 8 8 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0365874 a.u. The AB contribution to the correlation energy is: -0.2529245 a.u. The total correlation energy is -0.326099176779 a.u. Convergence information after 3 iterations: Largest element of residual vector : -0.39011989E-02. Largest element of DIIS residual : -0.17239821E-02. W(mnij) AB contribution = 0.0000130903 a.u. W(abef) AB contribution = 0.0000101428 a.u. W(mbej) AB contribution = 0.0001685058 a.u. After 4 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000157979-0.0008595406 3 8 T2 AA 0.0000000690-0.0000570961 7 2 26 8 T2 AB 0.0000000428-0.0001871713 7 7 8 8 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0367557 a.u. The AB contribution to the correlation energy is: -0.2538302 a.u. The total correlation energy is -0.327341613611 a.u. Convergence information after 4 iterations: Largest element of residual vector : -0.85954063E-03. Largest element of DIIS residual : -0.65907384E-03. W(mnij) AB contribution = 0.0000137217 a.u. W(abef) AB contribution = 0.0000106094 a.u. W(mbej) AB contribution = 0.0001722626 a.u. After 5 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000058149-0.0003678048 3 8 T2 AA 0.0000000275-0.0000357877 6 4 36 8 T2 AB 0.0000000132 0.0000420946 7 6 8 8 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0367635 a.u. The AB contribution to the correlation energy is: -0.2538611 a.u. The total correlation energy is -0.327388215454 a.u. Convergence information after 5 iterations: Largest element of residual vector : -0.36780482E-03. Largest element of DIIS residual : -0.23164290E-03. Largest T1 amplitudes for spin case AA: i a i a i a ----------------------------------------------------------------------------- [ 4 20 ] 0.03599 [ 7 26 ] 0.03389 [ 2 8 ]-0.02992 [ 7 27 ]-0.02664 [ 3 8 ]-0.01699 [ 4 22 ] 0.01384 [ 7 29 ]-0.01285 [ 7 30 ] 0.01260 [ 4 21 ] 0.01172 [ 3 11 ] 0.00936 [ 6 27 ] 0.00676 [ 2 11 ] 0.00655 [ 3 9 ] 0.00634 [ 3 16 ] 0.00531 [ 3 10 ] 0.00490 ----------------------------------------------------------------------------- Norm of T1AA vector ( 76 symmetry allowed elements): 0.0738215242. ----------------------------------------------------------------------------- Largest T2 amplitudes for spin case AB: _ _ _ _ _ _ i j a b i j a b i j a b ----------------------------------------------------------------------------- [ 7 7 8 8]-0.14154 [ 4 4 36 36]-0.09523 [ 7 4 8 36]-0.08970 [ 4 7 36 8]-0.08970 [ 4 4 37 36]-0.04377 [ 4 4 36 37]-0.04377 [ 7 7 11 8] 0.04027 [ 7 7 8 11] 0.04027 [ 7 4 8 37]-0.03968 [ 4 7 37 8]-0.03968 [ 7 3 8 27]-0.03703 [ 3 7 27 8]-0.03703 [ 4 4 37 37]-0.03281 [ 4 3 36 27]-0.03154 [ 3 4 27 36]-0.03154 ----------------------------------------------------------------------------- Norm of T2AB vector ( 14747 symmetry allowed elements): 0.3524031310. ----------------------------------------------------------------------------- W(mnij) AB contribution = 0.0000138971 a.u. W(abef) AB contribution = 0.0000107332 a.u. W(mbej) AB contribution = 0.0001736117 a.u. After 6 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000023408-0.0001654482 3 8 T2 AA 0.0000000086-0.0000114607 6 4 36 8 T2 AB 0.0000000043 0.0000144310 7 6 8 8 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0367652 a.u. The AB contribution to the correlation energy is: -0.2538657 a.u. The total correlation energy is -0.327395993118 a.u. Convergence information after 6 iterations: Largest element of residual vector : -0.16544817E-03. Largest element of DIIS residual : -0.10106025E-03. W(mnij) AB contribution = 0.0000139480 a.u. W(abef) AB contribution = 0.0000107685 a.u. W(mbej) AB contribution = 0.0001743443 a.u. After 7 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000006443-0.0000420898 3 8 T2 AA 0.0000000055-0.0000078520 6 4 36 8 T2 AB 0.0000000028 0.0000123698 7 6 8 8 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0367659 a.u. The AB contribution to the correlation energy is: -0.2538658 a.u. The total correlation energy is -0.327397521154 a.u. Convergence information after 7 iterations: Largest element of residual vector : -0.42089773E-04. Largest element of DIIS residual : 0.11610851E-04. W(mnij) AB contribution = 0.0000139522 a.u. W(abef) AB contribution = 0.0000107710 a.u. W(mbej) AB contribution = 0.0001745785 a.u. After 8 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000002050-0.0000116604 3 8 T2 AA 0.0000000006-0.0000007011 6 4 36 8 T2 AB 0.0000000004 0.0000014778 7 6 8 8 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0367660 a.u. The AB contribution to the correlation energy is: -0.2538648 a.u. The total correlation energy is -0.327396783933 a.u. Convergence information after 8 iterations: Largest element of residual vector : -0.11660423E-04. Largest element of DIIS residual : 0.47007151E-05. W(mnij) AB contribution = 0.0000139572 a.u. W(abef) AB contribution = 0.0000107748 a.u. W(mbej) AB contribution = 0.0001746673 a.u. After 9 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000483 0.0000017341 2 8 T2 AA 0.0000000004-0.0000003973 6 4 36 8 T2 AB 0.0000000002 0.0000006443 7 6 8 8 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0367661 a.u. The AB contribution to the correlation energy is: -0.2538648 a.u. The total correlation energy is -0.327397092101 a.u. Convergence information after 9 iterations: Largest element of residual vector : 0.17340666E-05. Largest element of DIIS residual : 0.16504118E-05. W(mnij) AB contribution = 0.0000139569 a.u. W(abef) AB contribution = 0.0000107747 a.u. W(mbej) AB contribution = 0.0001746732 a.u. After 10 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000192-0.0000009659 3 8 T2 AA 0.0000000001 0.0000000620 7 3 24 8 T2 AB 0.0000000000 0.0000001026 7 6 8 8 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0367661 a.u. The AB contribution to the correlation energy is: -0.2538648 a.u. The total correlation energy is -0.327397056192 a.u. Convergence information after 10 iterations: Largest element of residual vector : -0.96592882E-06. Largest element of DIIS residual : -0.35945205E-06. Largest T1 amplitudes for spin case AA: i a i a i a ----------------------------------------------------------------------------- [ 4 20 ] 0.03596 [ 7 26 ] 0.03386 [ 2 8 ]-0.02992 [ 7 27 ]-0.02661 [ 3 8 ]-0.01738 [ 4 22 ] 0.01385 [ 7 29 ]-0.01285 [ 7 30 ] 0.01260 [ 4 21 ] 0.01174 [ 3 11 ] 0.00943 [ 6 27 ] 0.00675 [ 2 11 ] 0.00656 [ 3 9 ] 0.00632 [ 3 16 ] 0.00532 [ 3 10 ] 0.00486 ----------------------------------------------------------------------------- Norm of T1AA vector ( 76 symmetry allowed elements): 0.0738781530. ----------------------------------------------------------------------------- Largest T2 amplitudes for spin case AB: _ _ _ _ _ _ i j a b i j a b i j a b ----------------------------------------------------------------------------- [ 7 7 8 8]-0.14154 [ 4 4 36 36]-0.09524 [ 7 4 8 36]-0.08970 [ 4 7 36 8]-0.08970 [ 4 4 37 36]-0.04376 [ 4 4 36 37]-0.04376 [ 7 7 11 8] 0.04027 [ 7 7 8 11] 0.04027 [ 7 4 8 37]-0.03967 [ 4 7 37 8]-0.03967 [ 7 3 8 27]-0.03703 [ 3 7 27 8]-0.03703 [ 4 4 37 37]-0.03280 [ 4 3 36 27]-0.03155 [ 3 4 27 36]-0.03155 ----------------------------------------------------------------------------- Norm of T2AB vector ( 14747 symmetry allowed elements): 0.3523986900. ----------------------------------------------------------------------------- W(mnij) AB contribution = 0.0000139578 a.u. W(abef) AB contribution = 0.0000107754 a.u. W(mbej) AB contribution = 0.0001746826 a.u. After 11 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000049-0.0000001941 3 8 T2 AA 0.0000000000 0.0000000170 7 2 27 8 T2 AB 0.0000000000-0.0000000736 7 7 8 8 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0367661 a.u. The AB contribution to the correlation energy is: -0.2538648 a.u. The total correlation energy is -0.327397138190 a.u. Convergence information after 11 iterations: Largest element of residual vector : -0.19413286E-06. Largest element of DIIS residual : -0.14882974E-06. W(mnij) AB contribution = 0.0000139579 a.u. W(abef) AB contribution = 0.0000107755 a.u. W(mbej) AB contribution = 0.0001746841 a.u. After 12 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000020-0.0000000942 3 8 T2 AA 0.0000000000-0.0000000052 7 3 26 8 T2 AB 0.0000000000-0.0000000144 7 7 8 8 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0367662 a.u. The AB contribution to the correlation energy is: -0.2538649 a.u. The total correlation energy is -0.327397157574 a.u. Convergence information after 12 iterations: Largest element of residual vector : -0.94236161E-07. Largest element of DIIS residual : -0.33316125E-07. W(mnij) AB contribution = 0.0000139581 a.u. W(abef) AB contribution = 0.0000107756 a.u. W(mbej) AB contribution = 0.0001746849 a.u. After 13 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000007-0.0000000489 3 8 T2 AA 0.0000000000 0.0000000018 7 6 10 8 T2 AB 0.0000000000-0.0000000041 7 7 8 8 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0367662 a.u. The AB contribution to the correlation energy is: -0.2538649 a.u. The total correlation energy is -0.327397170874 a.u. Convergence information after 13 iterations: Largest element of residual vector : -0.48914752E-07. Largest element of DIIS residual : -0.21459292E-07. W(mnij) AB contribution = 0.0000139581 a.u. W(abef) AB contribution = 0.0000107756 a.u. W(mbej) AB contribution = 0.0001746851 a.u. After 14 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000002-0.0000000159 3 8 T2 AA 0.0000000000-0.0000000012 6 4 36 8 T2 AB 0.0000000000 0.0000000016 7 6 8 8 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0367662 a.u. The AB contribution to the correlation energy is: -0.2538649 a.u. The total correlation energy is -0.327397173243 a.u. Convergence information after 14 iterations: Largest element of residual vector : -0.15913586E-07. Largest element of DIIS residual : -0.21605517E-08. W(mnij) AB contribution = 0.0000139581 a.u. W(abef) AB contribution = 0.0000107756 a.u. W(mbej) AB contribution = 0.0001746852 a.u. After 15 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000001-0.0000000039 3 8 T2 AA 0.0000000000 0.0000000001 7 3 24 8 T2 AB 0.0000000000 0.0000000002 7 7 10 8 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0367662 a.u. The AB contribution to the correlation energy is: -0.2538649 a.u. The total correlation energy is -0.327397173570 a.u. Convergence information after 15 iterations: Largest element of residual vector : -0.38520608E-08. Largest element of DIIS residual : 0.76404504E-09. Largest T1 amplitudes for spin case AA: i a i a i a ----------------------------------------------------------------------------- [ 4 20 ] 0.03596 [ 7 26 ] 0.03386 [ 2 8 ]-0.02992 [ 7 27 ]-0.02661 [ 3 8 ]-0.01738 [ 4 22 ] 0.01385 [ 7 29 ]-0.01285 [ 7 30 ] 0.01260 [ 4 21 ] 0.01174 [ 3 11 ] 0.00943 [ 6 27 ] 0.00675 [ 2 11 ] 0.00656 [ 3 9 ] 0.00632 [ 3 16 ] 0.00532 [ 3 10 ] 0.00486 ----------------------------------------------------------------------------- Norm of T1AA vector ( 76 symmetry allowed elements): 0.0738785710. ----------------------------------------------------------------------------- Largest T2 amplitudes for spin case AB: _ _ _ _ _ _ i j a b i j a b i j a b ----------------------------------------------------------------------------- [ 7 7 8 8]-0.14154 [ 4 4 36 36]-0.09524 [ 7 4 8 36]-0.08970 [ 4 7 36 8]-0.08970 [ 4 4 37 36]-0.04376 [ 4 4 36 37]-0.04376 [ 7 7 11 8] 0.04028 [ 7 7 8 11] 0.04028 [ 7 4 8 37]-0.03967 [ 4 7 37 8]-0.03967 [ 7 3 8 27]-0.03703 [ 3 7 27 8]-0.03703 [ 4 4 37 37]-0.03280 [ 4 3 36 27]-0.03155 [ 3 4 27 36]-0.03155 ----------------------------------------------------------------------------- Norm of T2AB vector ( 14747 symmetry allowed elements): 0.3523988391. ----------------------------------------------------------------------------- W(mnij) AB contribution = 0.0000139581 a.u. W(abef) AB contribution = 0.0000107756 a.u. W(mbej) AB contribution = 0.0001746852 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 2 8 T2 AA 0.0000000000-0.0000000001 6 4 36 8 T2 AB 0.0000000000 0.0000000001 7 6 8 8 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0367662 a.u. The AB contribution to the correlation energy is: -0.2538649 a.u. The total correlation energy is -0.327397173584 a.u. Convergence information after 16 iterations: Largest element of residual vector : 0.29624070E-09. Largest element of DIIS residual : -0.29649674E-09. W(mnij) AB contribution = 0.0000139581 a.u. W(abef) AB contribution = 0.0000107756 a.u. W(mbej) AB contribution = 0.0001746852 a.u. After 17 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000000-0.0000000002 3 8 T2 AA 0.0000000000 0.0000000000 6 4 36 8 T2 AB 0.0000000000 0.0000000000 7 6 8 8 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0367662 a.u. The AB contribution to the correlation energy is: -0.2538649 a.u. The total correlation energy is -0.327397173552 a.u. Convergence information after 17 iterations: Largest element of residual vector : -0.17640152E-09. Largest element of DIIS residual : -0.61757835E-10. W(mnij) AB contribution = 0.0000139581 a.u. W(abef) AB contribution = 0.0000107756 a.u. W(mbej) AB contribution = 0.0001746852 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 7 24 T2 AA 0.0000000000 0.0000000000 7 4 37 8 T2 AB 0.0000000000 0.0000000000 7 7 8 8 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0367662 a.u. The AB contribution to the correlation energy is: -0.2538649 a.u. The total correlation energy is -0.327397173547 a.u. Convergence information after 18 iterations: Largest element of residual vector : -0.28956501E-10. Largest element of DIIS residual : -0.19724052E-10. Amplitude equations converged in 18iterations. The AA contribution to the correlation energy is: -0.0367662 a.u. The AB contribution to the correlation energy is: -0.2538649 a.u. The total correlation energy is -0.327397173544 a.u. The CC iterations have converged. Summary of iterative solution of CC equations ----------------------------------------------------------- Correlation Total Iteration Energy Energy ----------------------------------------------------------- 0 -0.318869887501 -77.066413489190 DIIS 1 -0.318642552132 -77.066186153821 DIIS 2 -0.325091026005 -77.072634627694 DIIS 3 -0.326099176779 -77.073642778467 DIIS 4 -0.327341613611 -77.074885215300 DIIS 5 -0.327388215454 -77.074931817143 DIIS 6 -0.327395993118 -77.074939594807 DIIS 7 -0.327397521154 -77.074941122843 DIIS 8 -0.327396783933 -77.074940385621 DIIS 9 -0.327397092101 -77.074940693790 DIIS 10 -0.327397056192 -77.074940657881 DIIS 11 -0.327397138190 -77.074940739878 DIIS 12 -0.327397157574 -77.074940759263 DIIS 13 -0.327397170874 -77.074940772563 DIIS 14 -0.327397173243 -77.074940774931 DIIS 15 -0.327397173570 -77.074940775259 DIIS 16 -0.327397173584 -77.074940775273 DIIS 17 -0.327397173552 -77.074940775241 DIIS 18 -0.327397173544 -77.074940775233 DIIS ----------------------------------------------------------- A miracle has come to pass. The CC iterations have converged. @CHECKOUT-I, Total execution time : 0.8000 seconds. in runit xvcc 0 GETMEM: Allocated 24 MB of memory in. Hbar is calculated for a CC2 wave function. @hbarijka: xnorm( 1 ) = 0.905748100553079 @hbarijka: xnorm( 4 ) = 3.63639505704349 Calculation of Hbar completed. @CHECKOUT-I, Total execution time : 0.1000 seconds. in runit xlambda 0 GETMEM: Allocated 24 MB of memory in. EOMEE-CC2 excitation energies will be evaluated. @SETMET-I, Maximum overlap method used for root searches. @PARSEINP-I, Input particle-hole excitations used as initial guesses. @PARSEINP-I, Starting vectors supplied for 1 roots. ----------------------------------------------------------------------- Root Element I J A B Spin Case Weight ----------------------------------------------------------------------- 1 1 4 0 8 0 AA 1.0000 Guess vectors transform as symmetry 2. ----------------------------------------------------------------------- @SETMET-I, VPROP property integrals are used. @SETMET-I, A total of 1 final states will be studied. Summary of active alpha molecular orbitals: ------------------------------------------------------------------------------ Orbital Symm. Eigenvalue ------------------------------------------------------------------------------ 1 1 -11.2978 1.634 0.082 0.033 0.281 0.000 0.000 2 1 -1.0134 1.851 0.908 0.802 -0.227 0.000 0.000 3 1 -0.6016 5.062 0.990 0.551 -1.153 0.000 0.000 4 2 -0.3865 2.008 0.876 2.511 0.162 0.000 0.000 5 3 -11.2964 1.635 0.082 0.032 0.281 0.000 0.000 6 3 -0.7713 5.589 1.152 0.691 -1.346 0.000 0.000 7 3 -0.4152 2.478 2.563 0.887 1.146 0.000 0.000 8 1 0.0404 5.022 3.101 1.032 1.558 0.000 0.000 9 1 0.3538 5.292 8.046 2.371 0.337 0.000 0.000 10 1 0.4130 12.319 2.473 1.943 -0.682 0.000 0.000 11 1 0.5434 5.673 5.775 2.171 1.571 0.000 0.000 12 1 0.7443 3.952 1.557 3.178 0.181 0.000 0.000 13 1 1.2605 7.312 3.791 1.001 -3.250 0.000 0.000 14 1 1.4613 6.063 2.085 0.831 -1.363 0.000 0.000 15 1 1.7928 4.019 1.744 1.167 -0.812 0.000 0.000 16 1 2.1778 4.504 1.571 0.641 -0.399 0.000 0.000 17 1 2.4344 6.295 1.892 0.400 -2.286 0.000 0.000 18 1 3.0514 4.642 1.855 0.484 -0.974 0.000 0.000 19 1 23.8100 1.688 0.141 0.097 0.264 0.000 0.000 20 2 0.4756 3.145 2.243 6.669 0.186 0.000 0.000 21 2 1.2885 5.128 1.153 1.225 -1.649 0.000 0.000 22 2 1.6044 3.233 1.104 1.129 0.178 0.000 0.000 23 2 2.2420 4.244 1.503 1.197 -1.331 0.000 0.000 24 3 0.2598 16.235 3.264 2.626 1.111 0.000 0.000 25 3 0.3759 9.831 3.777 1.968 -1.359 0.000 0.000 26 3 0.4591 2.177 7.332 2.952 -0.153 0.000 0.000 27 3 0.7689 3.231 1.211 0.828 0.010 0.000 0.000 28 3 1.0622 7.423 2.520 2.192 -0.579 0.000 0.000 29 3 1.1869 7.293 3.256 1.342 -1.450 0.000 0.000 30 3 1.5143 5.394 1.705 0.879 -0.860 0.000 0.000 31 3 1.8636 5.651 1.841 0.554 -1.672 0.000 0.000 32 3 2.1482 5.660 2.190 0.883 -1.854 0.000 0.000 33 3 2.6375 3.865 1.071 0.497 0.084 0.000 0.000 34 3 2.9489 5.661 1.841 0.528 -2.181 0.000 0.000 35 3 24.2148 1.738 0.146 0.085 0.283 0.000 0.000 36 4 0.1366 4.797 1.335 3.641 0.525 0.000 0.000 37 4 0.5889 5.658 1.743 4.909 0.759 0.000 0.000 38 4 1.3170 4.142 1.499 1.195 -1.104 0.000 0.000 39 4 1.8897 4.898 1.572 1.386 -1.591 0.000 0.000 40 4 2.3922 3.642 0.752 1.161 0.103 0.000 0.000 ------------------------------------------------------------------------------ @DOEOMEE-I, Excitation energies computed by the EOMEE-CC2/CC2-LR method. @DOEOMEE-I, right-hand eigenvectors will be computed. Beginning symmetry block 2. 1 roots requested. @DOEOMEE-I, Matrix dimension for diagonalization: 11973 ________________________________________________________________________ Subspace Eigenvalue Iteration Dimension (a.u.) (eV) Overlap Residual ________________________________________________________________________ @NEWGES-I, Using user-supplied guess. newges 1 1 0.2231812D+00 0.6073116D+01 .000000D+00 .227688D+00 2 2 0.1555581D+00 0.4232985D+01 .973059D+00 .679452D-01 3 3 0.1535354D+00 0.4177943D+01 .998661D+00 .218039D-01 4 4 0.1532606D+00 0.4170467D+01 .999750D+00 .463642D-02 L-O-C-K-I-N-G O-N R-O-O-T 5 5 0.1532769D+00 0.4170910D+01 .999987D+00 .153239D-02 6 6 0.1532673D+00 0.4170649D+01 .999997D+00 .459815D-03 7 7 0.1532657D+00 0.4170606D+01 .100000D+01 .102806D-03 8 8 0.1532658D+00 0.4170606D+01 .100000D+01 .369735D-04 9 9 0.1532657D+00 0.4170605D+01 .100000D+01 .897330D-05 10 10 0.1532657D+00 0.4170605D+01 .100000D+01 .242286D-05 11 11 0.1532657D+00 0.4170605D+01 .100000D+01 .644103D-06 12 12 0.1532657D+00 0.4170605D+01 .100000D+01 .122351D-06 13 13 0.1532657D+00 0.4170605D+01 .100000D+01 .244335D-07 14 14 0.1532657D+00 0.4170605D+01 .100000D+01 .516429D-08 15 15 0.1532657D+00 0.4170605D+01 .100000D+01 .164627D-08 16 16 0.1532657D+00 0.4170605D+01 .100000D+01 .341192D-09 17 17 0.1532657D+00 0.4170605D+01 .100000D+01 .781074D-10 Converged eigenvalue: 0.153265720535481 a.u. Total EOMEE-CC2 electronic energy -76.921675054697713 a.u. 4 0 8 0 -0.6874931815 AA 4 0 11 0 0.0861328669 AA 7 0 36 0 0.0642271094 AA 4 0 12 0 -0.0325389702 AA 4 0 10 0 -0.0240798913 AA 7 4 8 26 0.0187681247 ABAB 4 7 26 8 0.0187681247 ABAB 7 4 8 27 -0.0184223183 ABAB 4 7 27 8 -0.0184223183 ABAB 7 4 8 30 0.0178288074 ABAB 4 7 30 8 0.0178288074 ABAB 4 4 36 26 0.0178090879 ABAB 4 4 26 36 0.0178090879 ABAB 7 0 37 0 0.0169453607 AA 7 4 8 29 -0.0157724314 ABAB 4 7 29 8 -0.0157724314 ABAB 4 4 20 11 -0.0152392777 ABAB 4 4 11 20 -0.0152392777 ABAB 4 4 22 8 0.0149560651 ABAB 4 4 8 22 0.0149560651 ABAB 6 2 36 8 -0.0139023393 ABAB 2 6 8 36 -0.0139023393 ABAB 7 4 8 25 0.0137819734 ABAB 4 7 25 8 0.0137819734 ABAB 7 4 26 11 -0.0135372440 ABAB 4 7 11 26 -0.0135372440 ABAB 4 2 12 8 0.0125777585 ABAB 2 4 8 12 0.0125777585 ABAB 4 4 37 26 0.0125062034 ABAB 4 4 26 37 0.0125062034 ABAB Eigenvector is saved on CCRE_2_1 @RNORM-I, Processing right-hand wavefunction. lenc2ab 11934 18 1 0.1532657D+00 0.4170605D+01 .000000D+00 .306467D-01 19 2 0.1532657D+00 0.4170605D+01 .999747D+00 .166924D-01 20 3 0.1532657D+00 0.4170605D+01 .999991D+00 .542430D-02 21 4 0.1532657D+00 0.4170605D+01 .999999D+00 .153219D-02 22 5 0.1532657D+00 0.4170605D+01 .999999D+00 .330363D-03 23 6 0.1532657D+00 0.4170605D+01 .100000D+01 .152264D-03 24 7 0.1532657D+00 0.4170605D+01 .100000D+01 .298687D-04 25 8 0.1532657D+00 0.4170605D+01 .100000D+01 .735618D-05 26 9 0.1532657D+00 0.4170605D+01 .100000D+01 .253857D-05 27 10 0.1532657D+00 0.4170605D+01 .100000D+01 .615591D-06 28 11 0.1532657D+00 0.4170605D+01 .100000D+01 .941715D-07 29 12 0.1532657D+00 0.4170605D+01 .100000D+01 .280582D-07 30 13 0.1532657D+00 0.4170605D+01 .100000D+01 .546930D-08 31 14 0.1532657D+00 0.4170605D+01 .100000D+01 .114096D-08 32 15 0.1532657D+00 0.4170605D+01 .100000D+01 .265279D-09 33 16 0.1532657D+00 0.4170605D+01 .100000D+01 .717941D-10 Converged eigenvalue: 0.153265720535509 a.u. Total EOMEE-CC2 electronic energy -76.921675054697686 a.u. 4 0 8 0 -0.6882546279 AA 4 0 11 0 0.0750731401 AA 7 0 36 0 0.0710306789 AA 4 0 12 0 -0.0276034933 AA 4 0 10 0 -0.0208756905 AA 7 4 8 26 0.0195827116 ABAB 4 7 26 8 0.0195827116 ABAB 4 4 36 26 0.0191121741 ABAB 4 4 26 36 0.0191121741 ABAB 7 4 8 27 -0.0182322033 ABAB 4 7 27 8 -0.0182322033 ABAB 7 0 37 0 0.0179221562 AA 7 4 8 30 0.0174479222 ABAB 4 7 30 8 0.0174479222 ABAB 4 4 20 11 -0.0160839798 ABAB 4 4 11 20 -0.0160839798 ABAB 7 4 8 29 -0.0154215545 ABAB 4 7 29 8 -0.0154215545 ABAB 7 4 26 11 -0.0143970161 ABAB 4 7 11 26 -0.0143970161 ABAB 4 4 22 8 0.0143909303 ABAB 4 4 8 22 0.0143909303 ABAB 7 4 8 25 0.0141581478 ABAB 4 7 25 8 0.0141581478 ABAB 6 0 36 0 0.0140990673 AA 6 2 36 8 -0.0139051679 ABAB 2 6 8 36 -0.0139051679 ABAB 4 2 12 8 0.0129744678 ABAB 2 4 8 12 0.0129744678 ABAB 4 4 37 26 0.0129079112 ABAB Eigenvector is saved on CCLE_2_1 lenc2ab 11934 <0|PSI> = 0.0000000 = 0.9709144 = 0.0290856 1.00000000000000 should be one One-density contributions to E = 0.490263333989374 Sum of reference state and one-density contributions to E = -76.2572802676995 @CALCXI-I, Norm of xi amplitudes: 1.3912628334. @CLCZETA2-I, Using DIIS algorithm to solve ZETA equations. Convergence criterion : .10000D-09. Maximum subspace dimension : 5. Maximum number of iterations : 50. ----------------------------------------------------------------------- R E S I D U A L ----------------------------------------------------------------------- Subspace Current DIIS Iteration Dimension Iterate Extrapolant ----------------------------------------------------------------------- RMS Max RMS Max ----------------------------------------------------------------------- 1 1 0.4376347E-010.8505719E-02 0.4376347E-010.8505719E-02 2 2 0.1331367E-010.2286100E-02 0.1305066E-010.2197862E-02 3 3 0.4952953E-020.9676635E-03 0.2509636E-020.7014445E-03 4 4 0.1415026E-020.3820864E-03 0.9004623E-030.1795559E-03 5 5 0.3687242E-030.1044749E-03 0.1923789E-030.7994370E-04 6 5 0.1152804E-030.1884469E-04 0.7561250E-040.1808272E-04 7 5 0.3781258E-040.9157727E-05 0.1632048E-040.7354038E-05 8 5 0.1103180E-040.1747129E-05 0.7548862E-050.1598614E-05 9 5 0.4116627E-050.7802762E-06 0.1723757E-050.7698786E-06 10 5 0.1328588E-050.2889261E-06 0.7244091E-060.1180828E-06 11 5 0.3278627E-060.6873370E-07 0.1979038E-060.5754591E-07 12 5 0.1115879E-060.2623554E-07 0.3729785E-070.1508747E-07 13 5 0.2250666E-070.3636181E-08 0.1013226E-070.2161604E-08 14 5 0.4831547E-080.9123154E-09 0.2739327E-080.7186541E-09 15 5 0.1416962E-080.2909252E-09 0.1223057E-080.1989572E-09 16 5 0.6042895E-090.1070427E-09 0.1302192E-090.3066333E-10 @CLCZETA2-I, Zeta equations have converged. Most recent DIIS extrapolant used as solution vector. ----------------------------------------------------------------------- norm of zeta amplitudes 0.205597258793735 One-density contributions to E = 0.693201201355715 Sum of reference state and one-density contributions to E = -76.0543424003332 ------------------------------------------------------------------------ Excited state properties ------------------------------------------------------------------------ Dipole moment 0.000000000000 0.000000000000 0.000000000000 Second moment of charge distribution : XX : 42.672381 YY : 14.580366 ZZ : 9.133959 XY : 0.000000 YZ : 0.000000 YZ : 0.000000 Spherical average : 22.128902 ------------------------------------------------------------------------ Response Excited state properties ------------------------------------------------------------------------ Dipole moment 0.000000000000 0.000000000000 0.000000000000 Second moment of charge distribution : XX : 42.602798 YY : 14.484314 ZZ : 9.055986 XY : 0.000000 YZ : 0.000000 YZ : 0.000000 Spherical average : 22.047699 Total one-electron energy 0.6932012014 a.u. in tpdaibj out of tpdaibj @CHECKOUT-I, Total execution time : 1.0700 seconds. in runit xvee 0 GETMEM: Allocated 24 MB of memory in. EOM-CC2 density and intermediates are calculated. The iterative expansion of D(ai) converged after 12 iterations. ---------------------------------------------------------------------- Natural orbital occupation numbers ---------------------------------------------------------------------- 1.99950 1.99950 1.97976 1.97269 1.96307 1.93874 0.99371 0.98700 0.03603 0.02181 0.01583 0.01581 0.01235 0.01007 0.00768 0.00746 0.00619 0.00514 0.00458 0.00350 0.00331 0.00248 0.00238 0.00182 0.00181 0.00114 0.00099 0.00096 0.00062 0.00061 0.00054 0.00054 0.00052 0.00047 0.00039 0.00031 0.00027 0.00016 0.00015 0.00009 Trace of density matrix : 14.0000000000. ---------------------------------------------------------------------- Density calculation successfully completed. @CHECKOUT-I, Total execution time : 0.1600 seconds. in runit xdens 0 GETMEM: Allocated 24 MB of memory in. CC2 MO gammas will be sorted to Mulliken order. @CHECKOUT-I, Total execution time : 0.0600 seconds. in runit xanti 0 GETMEM: Allocated 24 MB of memory in. CC2 MO gammas will be transformed to the AO basis. @CHECKOUT-I, Total execution time : 0.0400 seconds. in runit xbcktrn 0 GETMEM: Allocated 24 MB of memory in. One- and two-electron integral derivatives are calculated for RHF-CC/MBPT gradients and dipole moments. Spherical gaussians are used. 2 types of atoms 2 symmetry operations Reflection in the XY-plane Rotation about the Z-axis 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 1 CGTO's of s type 1 CGTO's of p type 1 CGTO's of d type Atomic type number 2 -------------------- 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 coordinates ------------------------------------ 0 1 2 3 C #1 x 1 0 7 0 C #1 y 2 0 8 0 C #1 z 0 5 0 11 H #2 x 3 0 9 0 H #2 y 4 0 10 0 H #2 z 0 6 0 12 Cartesian Coordinates --------------------- Total number of coordinates: 12 1 C #1 1 x 1.2656925504 2 y 0.2219987288 3 z 0.0000000000 4 C #1 2 x -1.2656925504 5 y -0.2219987288 6 z 0.0000000000 7 H #2 1 x 2.6820991765 8 y -1.2473834640 9 z 0.0000000000 10 H #2 2 x -2.6820991765 11 y 1.2473834640 12 z 0.0000000000 Symmetry Coordinates -------------------- Number of coordinates in each symmetry: 4 2 4 2 Symmetry 1 1 C #1 x 1 - 4 2 C #1 y 2 - 5 3 H #2 x 7 - 10 4 H #2 y 8 - 11 Symmetry 2 5 C #1 z 3 + 6 6 H #2 z 9 + 12 Symmetry 3 7 C #1 x 1 + 4 8 C #1 y 2 + 5 9 H #2 x 7 + 10 10 H #2 y 8 + 11 Symmetry 4 11 C #1 z 3 - 6 12 H #2 z 9 - 12 Symmmetry Orbitals ------------------ Number of orbitals in each symmetry: 16 5 16 5 Symmetry 1 1 C #1 s 1 + 2 2 C #1 s 3 + 4 3 C #1 s 5 + 6 4 C #1 s 7 + 8 5 C #1 x 9 - 10 6 C #1 x 11 - 12 7 C #1 y 13 - 14 8 C #1 y 15 - 16 9 C #1 xx 21 + 22 10 C #1 xy 23 + 24 11 C #1 yy 27 + 28 12 C #1 zz 31 + 32 13 H #2 s 33 + 34 14 H #2 s 35 + 36 15 H #2 x 37 - 38 16 H #2 y 39 - 40 Symmetry 2 17 C #1 z 17 + 18 18 C #1 z 19 + 20 19 C #1 xz 25 - 26 20 C #1 yz 29 - 30 21 H #2 z 41 + 42 Symmetry 3 22 C #1 s 1 - 2 23 C #1 s 3 - 4 24 C #1 s 5 - 6 25 C #1 s 7 - 8 26 C #1 x 9 + 10 27 C #1 x 11 + 12 28 C #1 y 13 + 14 29 C #1 y 15 + 16 30 C #1 xx 21 - 22 31 C #1 xy 23 - 24 32 C #1 yy 27 - 28 33 C #1 zz 31 - 32 34 H #2 s 33 - 34 35 H #2 s 35 - 36 36 H #2 x 37 + 38 37 H #2 y 39 + 40 Symmetry 4 38 C #1 z 17 - 18 39 C #1 z 19 - 20 40 C #1 xz 25 + 26 41 C #1 yz 29 + 30 42 H #2 z 41 - 42 Translational redundant coordinates are : ----------------------------------------- perturbation 1 in 3 (x-translation) perturbation number: 7 perturbation 2 in 3 (y-translation) perturbation number: 8 perturbation 1 in 2 (z-translation) perturbation number: 5 relation for x-direction : 1 = - ( 3 ) relation for y-direction : 2 = - ( 4 ) relation for z-direction : 1 = - ( 2 ) 4 2 4 2 Translational invariance is used. Nuclear repulsion gradient -------------------------- C #1 x -9.4355911071 C #1 y -3.7760668567 H #2 x -2.7493636366 H #2 y 2.2796178640 C #1 1 -4.7177955536 -1.8880334284 0.0000000000 C #1 2 4.7177955536 1.8880334284 0.0000000000 H #2 1 -1.3746818183 1.1398089320 0.0000000000 H #2 2 1.3746818183 -1.1398089320 0.0000000000 Kinetic energy integral gradient -------------------------------- C #1 x -0.7993851134 C #1 y -0.8257042500 H #2 x -0.6231989673 H #2 y 0.5923211415 C #1 1 -0.3996925567 -0.4128521250 0.0000000000 C #1 2 0.3996925567 0.4128521250 0.0000000000 H #2 1 -0.3115994836 0.2961605708 0.0000000000 H #2 2 0.3115994836 -0.2961605708 0.0000000000 Nuclear attraction integral gradient ------------------------------------ C #1 x 20.8934265823 C #1 y 10.2851695644 H #2 x 7.3229438525 H #2 y -6.3283652629 C #1 1 10.4467132912 5.1425847822 0.0000000000 C #1 2 -10.4467132912 -5.1425847822 0.0000000000 H #2 1 3.6614719262 -3.1641826314 0.0000000000 H #2 2 -3.6614719262 3.1641826314 0.0000000000 Reorthonormalization gradient ----------------------------- C #1 x -0.3182201636 C #1 y -0.5150968920 H #2 x -0.3275456279 H #2 y 0.3490832070 C #1 1 -0.1591100818 -0.2575484460 0.0000000000 C #1 2 0.1591100818 0.2575484460 0.0000000000 H #2 1 -0.1637728139 0.1745416035 0.0000000000 H #2 2 0.1637728139 -0.1745416035 0.0000000000 Electronic contributions to dipole moment ----------------------------------------- All components zero by symmetry Conversion factor used: 1 Debye = 2.54177000 a.u. Evaluation of 1e integral derivatives required 0.03 seconds. Sort of Gammas required for CC/MBPT gradients. Sort performed in core. Sort of Gammas required 0.02 seconds. Two-electron integral gradient ------------------------------ C #1 x -10.3902898948 C #1 y -5.2102540213 H #2 x -3.6407648104 H #2 y 3.1313355620 C #1 1 -5.1951449474 -2.6051270106 0.0000000000 C #1 2 5.1951449474 2.6051270106 0.0000000000 H #2 1 -1.8203824052 1.5656677810 0.0000000000 H #2 2 1.8203824052 -1.5656677810 0.0000000000 Evaluation of 2e integral derivatives required 0.62 seconds. Molecular gradient ------------------ C #1 x -0.0500596966 C #1 y -0.0419524556 H #2 x -0.0179291896 H #2 y 0.0239925118 C #1 1 -0.0250298483 -0.0209762278 0.0000000000 C #1 2 0.0250298483 0.0209762278 0.0000000000 H #2 1 -0.0089645948 0.0119962559 0.0000000000 H #2 2 0.0089645948 -0.0119962559 0.0000000000 Molecular gradient norm 0.719E-01 Total dipole moment ------------------- All components zero by symmetry Conversion factor used: 1 Debye = 2.54177000 a.u. cpu in psphcrt 9.99999046325684D-003 cpu in intexp 6.00000321865082D-002 cpu in dfock 0.00000000000000D+000 cpu in drsym2 0.00000000000000D+000 cpu in dplunk 0.00000000000000D+000 @CHECKOUT-I, Total execution time : 0.6500 seconds. in runit xvdint 0 @GTFLGS-W, Keyword ZETA_CONV not known and is ignored. JODA beginning optimization cycle # 1. Internal coordinate forces and energy gradients (atomic units): R dV/dR R dV/dR R dV/dR [RCC ] 2.57003 -0.0350347 [RCH ] 2.04090 -0.0148584 [A ] 2.16421 0.0038192 [RCH ] 2.04090 -0.0148584 [A ] 2.16421 0.0038192 [D180 ] 3.14159 0.0000000 Optimization cycle 1. Updating structure with Newton-Raphson step. @EFOL-I, Current internal coordinate Hessian written to FCMINT. There are 3 independent internal coordinates which will be optimized. Hessian matrix in totally symmetric symmetry coordinates: RCC RCH A RCC 1.000000 0.000000 0.000000 RCH 0.000000 1.000000 0.000000 A 0.000000 0.000000 0.250000 The eigenvectors of the Hessian matrix: 1 2 3 RCC 0.000000 0.000000 1.000000 RCH 0.000000 1.000000 0.000000 A 1.000000 0.000000 0.000000 The eigenvalues of the Hessian matrix: 0.25000 1.00000 1.00000 Gradients along Hessian eigenvectors: 0.00540 -0.02101 -0.03503 There are 0 negative eigenvalues. Summary of Optimization Cycle: The maximum unscaled step is: 0.04101. Scale factor set to: 1.00000. Forces are in hartree/bohr and hartree/radian. Parameter values are in Angstroms and degrees. -------------------------------------------------------------------------- Parameter dV/dR Step Rold Rnew -------------------------------------------------------------------------- RCC -0.0350346802 0.0185395505 1.3600000000 1.3785395505 RCH -0.0148584092 0.0078627299 1.0800000000 1.0878627299 A 0.0038191604 -0.8752870795 124.0000000000 123.1247129205 -------------------------------------------------------------------------- Minimum force: 0.003819160 / RMS force: 0.022081569 Updating structure... Rotational constants (in cm-1): 1.0280857930 1.1136841589 13.3759897001 Rotational constants (in MHz): 30821.2410083414 33387.4158214958 401002.1392171367 ---------------------------------------------------------------- Z-matrix Atomic Coordinates (in bohr) Symbol Number X Y Z ---------------------------------------------------------------- C 6 1.28301193 0.22465165 0.00000000 C 6 -1.28301193 -0.22465165 0.00000000 H 1 2.68651710 -1.27745851 0.00000000 H 1 -2.68651710 1.27745851 0.00000000 ---------------------------------------------------------------- Interatomic distance matrix (Angstroms) C C H H [ 1] [ 2] [ 3] [ 4] C [ 1] 0.00000 C [ 2] 1.37854 0.00000 H [ 3] 1.08786 2.17321 0.00000 H [ 4] 2.17321 1.08786 3.14836 0.00000 Rotational constants (in cm-1): 13.3759897001 1.1136841589 1.0280857930 Rotational constants (in MHz): 401002.1392171365 33387.4158214958 30821.2410083414 @GTFLGS-W, Keyword ZETA_CONV not known and is ignored. There are 40 basis functions. in runit xjoda 0 Serial version of molecule started ------------------------------------------------------------------- input from MOL file ------------------------------------------------------------------- INTGRL 1 0 1 0 0 0 0 0 0 *** ACES2 Program System (Release V0.1) *** Acetylene, CCSD/DZP excited-state geometry optimization 2 2 Z XY 0.10E-08 0 0 9999.00 3.00 6.00000000 1 3 1 1 1 C #1 1.283011931336 0.224651651943 0.000000000000 9 4 4232.6098633000 0.0020290000 0.0000000000 0.000000000 0.0000000000 634.8820190000 0.0155350000 0.0000000000 0.000000000 0.0000000000 146.0970001000 0.0754110000 0.0000000000 0.000000000 0.0000000000 42.4973984000 0.2571210000 0.0000000000 0.000000000 0.0000000000 14.1892004000 0.5965550000 0.0000000000 0.000000000 0.0000000000 1.9665999000 0.2425170000 0.0000000000 0.000000000 0.0000000000 5.1476998000 0.0000000000 1.0000000000 0.000000000 0.0000000000 0.4962000000 0.0000000000 0.0000000000 1.000000000 0.0000000000 0.1533000000 0.0000000000 0.0000000000 0.000000000 1.0000000000 5 2 18.1557007000 0.0185340000 0.0000000000 3.9863999000 0.1154420000 0.0000000000 1.1429000000 0.3862060000 0.0000000000 0.3594000000 0.6400890000 0.0000000000 0.1146000000 0.0000000000 1.0000000000 1 1 0.6540000000 1.0000000000 1.00000000 1 2 1 1 H #2 2.686517104825 -1.277458514424 0.000000000000 4 2 19.2406000000 0.0328280000 0.0000000000 2.8992000000 0.2312080000 0.0000000000 0.6534000000 0.8172380000 0.0000000000 0.1776000000 0.0000000000 1.0000000000 1 1 0.7000000000 1.0000000000 FINISH ------------------------------------------------------------------- One- and two-electron integrals over symmetry-adapted AOs are calculated. Spherical harmonics are used. Integrals less than 0.10E-13 are neglected. Nuclear repulsion energy : 22.7465776347 a.u. required memory for a1 array 4030356 words required memory for a2 array 2092470 words GETMEM: Allocated 30 MB of memory in. @MOLECU-I, One electron integrals required 0.02000 seconds. @TWOEL-I, 14760 integrals of symmetry type I I I I @TWOEL-I, 37150 integrals of symmetry type I J I J @TWOEL-I, 21825 integrals of symmetry type I I J J @TWOEL-I, 16875 integrals of symmetry type I J K L @TWOEL-I, Total number of 2-e integrals 90610. @MOLECU-I, Two electron integrals required 0.32000 seconds. @CHECKOUT-I, Total execution time : 0.3400 seconds. in runit xvmol 0 GETMEM: Allocated 24 MB of memory in. @CHECKOUT-I, Total execution time : 0.0100 seconds. in runit xvmol2ja 0 scf called There are 40 functions in the AO basis. There are 4 irreducible representations. Irrep # of functions 1 15 2 5 3 15 4 5 Parameters for SCF calculation: SCF reference function: RHF Maximum number of iterations: 150 Full symmetry point group: C2h Computational point group: C2h Initial density matrix: MOREAD SCF convergence tolerance: 10**(-10) DIIS convergence acceleration: ON Latest start for DIIS: 8 DIIS order: 6 Alpha population by irrep: 3 1 3 0 Beta population by irrep: 3 1 3 0 Memory information: 123813 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. norm,i 1 2.00015144099754 norm,i 2 2.00000005190223 norm,i 3 2.37137359388079 norm,i 4 3.18883436954267 norm,i 5 2.66874746095642 norm,i 6 1.66729532848245 norm,i 7 1.67178868733047 norm,i 8 0.675701732698027 norm,i 9 27.0317623765223 norm,i 10 1.37610191864655 norm,i 11 8.79810661510579 norm,i 12 2.00001269285347 norm,i 13 2.08628365553489 norm,i 14 2.00015997765334 norm,i 15 2.00002972679614 norm,i 16 1.99984855900246 norm,i 17 1.03540800528224 norm,i 18 3.32429826730197 norm,i 19 2.62389808135345 norm,i 20 -1.31362341004545 norm,i 21 -0.204073481656935 norm,i 22 -8.27840180405351D-003 norm,i 23 2.37137359388079 norm,i 24 -2.36160543422380D-002 norm,i 25 1.66729532848245 norm,i 26 -0.960161409572747 norm,i 27 -1.36078421517479D-002 norm,i 28 -7.18447309125218D-002 norm,i 29 0.150931485037522 norm,i 30 -0.158208149503231 norm,i 31 0.175776634233813 norm,i 32 8.27840180405351D-003 norm,i 33 0.00000000000000D+000 norm,i 34 0.00000000000000D+000 norm,i 35 0.00000000000000D+000 norm,i 36 0.00000000000000D+000 norm,i 37 0.00000000000000D+000 norm,i 38 0.00000000000000D+000 norm,i 39 0.00000000000000D+000 norm,i 40 0.00000000000000D+000 -------------------------------------------------------------------- Iteration Total Energy Largest Density Difference -------------------------------------------------------------------- processed 14760 ao basis integrals from 25 buffers. processed 21825 ao basis integrals from 37 buffers. processed 37150 ao basis integrals from 62 buffers. 0 -76.7136051184 0.0000000000D+00 current occupation vector 3 1 3 0 3 1 3 0 processed 14760 ao basis integrals from 25 buffers. processed 21825 ao basis integrals from 37 buffers. processed 37150 ao basis integrals from 62 buffers. 1 -76.7399018869 0.5324889815D-02 largest error matrix element: 0.5327865306D-02 norm of error vector: 0.1805084090D-01 current occupation vector 3 1 3 0 3 1 3 0 processed 14760 ao basis integrals from 25 buffers. processed 21825 ao basis integrals from 37 buffers. processed 37150 ao basis integrals from 62 buffers. 2 -76.7399712415 0.3792669249D-02 largest error matrix element: 0.1343586011D-02 norm of error vector: 0.7183277263D-02 current occupation vector 3 1 3 0 3 1 3 0 processed 14760 ao basis integrals from 25 buffers. processed 21825 ao basis integrals from 37 buffers. processed 37150 ao basis integrals from 62 buffers. 3 -76.7399802465 0.1036171398D-02 largest error matrix element: -0.8764297859D-03 norm of error vector: 0.2239615231D-02 current occupation vector 3 1 3 0 3 1 3 0 processed 14760 ao basis integrals from 25 buffers. processed 21825 ao basis integrals from 37 buffers. processed 37150 ao basis integrals from 62 buffers. 4 -76.7399830827 0.6613433843D-03 largest error matrix element: -0.3105133312D-03 norm of error vector: 0.7011691407D-03 current occupation vector 3 1 3 0 3 1 3 0 sum over diagonal and offdiagdiagonal of C(T)*S*C for irrep 1 2.80886425230165D-014 -4.40559958046912D-014 reorthoganalization of MOs is carried out sum over diagonal and offdiagdiagonal of C(T)*S*C for irrep 1 -2.22044604925031D-016 -1.42381487035631D-015 sum over diagonal and offdiagdiagonal of C(T)*S*C for irrep 2 3.33066907387547D-016 -8.65427538253348D-016 reorthoganalization of MOs is carried out sum over diagonal and offdiagdiagonal of C(T)*S*C for irrep 2 2.22044604925031D-016 1.12072835075348D-016 sum over diagonal and offdiagdiagonal of C(T)*S*C for irrep 3 -2.12052597703405D-014 -3.85835660727515D-014 reorthoganalization of MOs is carried out sum over diagonal and offdiagdiagonal of C(T)*S*C for irrep 3 0.00000000000000D+000 -1.73005840895843D-015 sum over diagonal and offdiagdiagonal of C(T)*S*C for irrep 4 1.44328993201270D-015 3.90747987623081D-015 reorthoganalization of MOs is carried out sum over diagonal and offdiagdiagonal of C(T)*S*C for irrep 4 -2.22044604925031D-016 2.45364586633245D-016 processed 14760 ao basis integrals from 25 buffers. processed 21825 ao basis integrals from 37 buffers. processed 37150 ao basis integrals from 62 buffers. 5 -76.7399834371 0.3844040308D-03 largest error matrix element: -0.5251237203D-04 norm of error vector: 0.1415115106D-03 current occupation vector 3 1 3 0 3 1 3 0 processed 14760 ao basis integrals from 25 buffers. processed 21825 ao basis integrals from 37 buffers. processed 37150 ao basis integrals from 62 buffers. 6 -76.7399834495 0.5198066535D-04 largest error matrix element: 0.4435592756D-05 norm of error vector: 0.2042917748D-04 current occupation vector 3 1 3 0 3 1 3 0 processed 14760 ao basis integrals from 25 buffers. processed 21825 ao basis integrals from 37 buffers. processed 37150 ao basis integrals from 62 buffers. 7 -76.7399834497 0.1843368440D-04 largest error matrix element: -0.7969846356D-06 norm of error vector: 0.3243828516D-05 current occupation vector 3 1 3 0 3 1 3 0 processed 14760 ao basis integrals from 25 buffers. processed 21825 ao basis integrals from 37 buffers. processed 37150 ao basis integrals from 62 buffers. 8 -76.7399834498 0.2821289290D-05 largest error matrix element: -0.1039726578D-06 norm of error vector: 0.3790785954D-06 current occupation vector 3 1 3 0 3 1 3 0 processed 14760 ao basis integrals from 25 buffers. processed 21825 ao basis integrals from 37 buffers. processed 37150 ao basis integrals from 62 buffers. 9 -76.7399834498 0.1089201225D-06 largest error matrix element: 0.2613198766D-07 norm of error vector: 0.5700326565D-07 current occupation vector 3 1 3 0 3 1 3 0 sum over diagonal and offdiagdiagonal of C(T)*S*C for irrep 1 3.06421554796543D-014 -4.77358150795873D-014 reorthoganalization of MOs is carried out sum over diagonal and offdiagdiagonal of C(T)*S*C for irrep 1 1.11022302462516D-015 1.90624215288669D-015 sum over diagonal and offdiagdiagonal of C(T)*S*C for irrep 2 -5.55111512312578D-016 -4.91641427750682D-016 reorthoganalization of MOs is carried out sum over diagonal and offdiagdiagonal of C(T)*S*C for irrep 2 -1.11022302462516D-016 -8.50066383996655D-017 sum over diagonal and offdiagdiagonal of C(T)*S*C for irrep 3 -2.40918396343659D-014 -4.88337564300009D-014 reorthoganalization of MOs is carried out sum over diagonal and offdiagdiagonal of C(T)*S*C for irrep 3 -8.88178419700125D-016 5.90033056351945D-017 sum over diagonal and offdiagdiagonal of C(T)*S*C for irrep 4 3.21964677141295D-015 2.85051113648851D-015 reorthoganalization of MOs is carried out sum over diagonal and offdiagdiagonal of C(T)*S*C for irrep 4 0.00000000000000D+000 -1.45722330635768D-016 processed 14760 ao basis integrals from 25 buffers. processed 21825 ao basis integrals from 37 buffers. processed 37150 ao basis integrals from 62 buffers. 10 -76.7399834498 0.3307611043D-07 largest error matrix element: 0.4570252212D-08 norm of error vector: 0.1151960187D-07 current occupation vector 3 1 3 0 3 1 3 0 processed 14760 ao basis integrals from 25 buffers. processed 21825 ao basis integrals from 37 buffers. processed 37150 ao basis integrals from 62 buffers. 11 -76.7399834498 0.4671236453D-08 largest error matrix element: -0.1067682907D-08 norm of error vector: 0.2269480066D-08 current occupation vector 3 1 3 0 3 1 3 0 processed 14760 ao basis integrals from 25 buffers. processed 21825 ao basis integrals from 37 buffers. processed 37150 ao basis integrals from 62 buffers. 12 -76.7399834498 0.9155949332D-09 largest error matrix element: 0.1823538285D-09 norm of error vector: 0.6333693633D-09 current occupation vector 3 1 3 0 3 1 3 0 processed 14760 ao basis integrals from 25 buffers. processed 21825 ao basis integrals from 37 buffers. processed 37150 ao basis integrals from 62 buffers. 13 -76.7399834498 0.1101113090D-09 largest error matrix element: 0.8948718537D-10 norm of error vector: 0.2165302718D-09 current occupation vector 3 1 3 0 3 1 3 0 SCF has converged. processed 14760 ao basis integrals from 25 buffers. processed 21825 ao basis integrals from 37 buffers. processed 37150 ao basis integrals from 62 buffers. E(SCF)= -76.7399834498 0.8560363529D-10 Eigenvector printing suppressed. @PUTMOS-I, Writing converged MOs to NEWMOS. @PUTMOS-I, Symmetry 1 Full 3 Partial 3 @PUTMOS-I, Symmetry 2 Full 1 Partial 1 @PUTMOS-I, Symmetry 3 Full 3 Partial 3 @PUTMOS-I, Symmetry 4 Full 1 Partial 1 @PUTMOS-I, NEWMOS already exists and will be deleted. @PRJDEN-I, Analyzing reference function density. Trace of projected alpha density matrix = 1.000000000 Alpha part of wavefunction is symmetric. ORBITAL EIGENVALUES (ALPHA) (1H = 27.2116080 eV) MO # E(hartree) E(eV) FULLSYM COMPSYM ---- -------------------- -------------------- ------- --------- 1 1 -11.3026044564 -307.5620418465 Ag Ag (1) 2 21 -11.3012529182 -307.5252643178 Bu Bu (3) 3 2 -1.0082546229 -27.4362295638 Ag Ag (1) 4 22 -0.7699834425 -20.9524876032 Bu Bu (3) 5 3 -0.5968007921 -16.2399092081 Ag Ag (1) 6 23 -0.4147350326 -11.2856071322 Bu Bu (3) 7 16 -0.3833379643 -10.4312424169 Au Au (2) +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ 8 4 0.0352347779 0.9587949646 Ag Ag (1) 9 36 0.1320251778 3.5926173843 Bg Bg (4) 10 24 0.2586174814 7.0373975270 Bu Bu (3) 11 5 0.3490796948 9.4990198147 Ag Ag (1) 12 25 0.3723556168 10.1323950814 Bu Bu (3) 13 6 0.4141295062 11.2691297841 Ag Ag (1) 14 26 0.4601196355 12.5205951551 Bu Bu (3) 15 17 0.4776245063 12.9969308356 Au Au (2) 16 7 0.5416018342 14.7378568052 Ag Ag (1) 17 37 0.5854323161 15.9305546963 Bg Bg (4) 18 8 0.7455116911 20.2865718983 Ag Ag (1) 19 27 0.7521005203 20.4658645349 Bu Bu (3) 20 28 1.0575897354 28.7787173057 Bu Bu (3) 21 29 1.1804297289 32.1213910541 Bu Bu (3) 22 9 1.2504929035 34.0279226960 Ag Ag (1) 23 18 1.2855824816 34.9827665418 Au Au (2) 24 38 1.3146126635 35.7727244722 Bg Bg (4) 25 10 1.4612808859 39.7638026448 Ag Ag (1) 26 30 1.5021069303 40.8747449603 Bu Bu (3) 27 19 1.5925423017 43.3356368366 Au Au (2) 28 11 1.7914735686 48.7488764902 Ag Ag (1) 29 31 1.8563675554 50.5147462216 Bu Bu (3) 30 39 1.8919278657 51.4823994448 Bg Bg (4) 31 32 2.1336589821 58.0602918256 Bu Bu (3) 32 12 2.1577040802 58.7145976101 Ag Ag (1) 33 20 2.2298522923 60.6778664757 Au Au (2) 34 40 2.3715236623 64.5329722621 Bg Bg (4) 35 13 2.4223061406 65.9148451533 Ag Ag (1) 36 33 2.6063577413 70.9231851649 Bu Bu (3) 37 34 2.9260894449 79.6235989478 Bu Bu (3) 38 14 3.0158764723 82.0668483402 Ag Ag (1) 39 15 23.8069171907 647.8244982823 Ag Ag (1) 40 35 24.1818676449 658.0275030601 Bu Bu (3) VSCF finished. @CHECKOUT-I, Total execution time : 0.0800 seconds. in runit xvscf 0 scf called here for findif GETMEM: Allocated 24 MB of memory in. Full RHF integral transformation Transformation of IIII integrals : 1 pass through the AO integral file was required. 14760 AO integrals were read. 14760 MO integrals were written to HF2. Transformation of IIJJ integrals : 1 pass through the AO integral file was required. 21825 AO integrals were read. 21825 MO integrals were written to HF2. Transformation of IJIJ integrals : 1 pass through the AO integral file was required. 37150 AO integrals were read. 37150 MO integrals were written to HF2. Transformation of IJKL integrals : 1 pass through the AO integral file was required. 16875 AO integrals were read. 16875 MO integrals were written to HF2. Summary of active molecular orbitals: ------------------------------------------------------------------------ Index Eigenvalue Symmetry Index Eigenvalue Symmetry ------------------------------------------------------------------------ 1 -11.3026045 1 21 1.2855825 2 2 -1.0082546 1 22 1.5925423 2 3 -0.5968008 1 23 2.2298523 2 4 -0.3833380 2 24 0.2586175 3 5 -11.3012529 3 25 0.3723556 3 6 -0.7699834 3 26 0.4601196 3 7 -0.4147350 3 27 0.7521005 3 8 0.0352348 1 28 1.0575897 3 9 0.3490797 1 29 1.1804297 3 10 0.4141295 1 30 1.5021069 3 11 0.5416018 1 31 1.8563676 3 12 0.7455117 1 32 2.1336590 3 13 1.2504929 1 33 2.6063577 3 14 1.4612809 1 34 2.9260894 3 15 1.7914736 1 35 24.1818676 3 16 2.1577041 1 36 0.1320252 4 17 2.4223061 1 37 0.5854323 4 18 3.0158765 1 38 1.3146127 4 19 23.8069172 1 39 1.8919279 4 20 0.4776245 2 40 2.3715237 4 ------------------------------------------------------------------------ @CHECKOUT-I, Total execution time : 0.0700 seconds. in runit xvtran 0 GETMEM: Allocated 24 MB of memory in. @GMOIAA-I, Processing MO integrals for spin case AA. @GMOIAA-I, Generation of integral list completed. TYPE NUMBER ---- -------- PPPP 41773 PPPH 34808 PPHH 7489 PHPH 4477 PHHH 1915 HHHH 148 TOTAL 90610 @FORMT2-I, Second-order MBPT correlation energies: ---------------------------------------------- E(SCF) = -76.739983449753 a.u. E2(AA) = -0.035971870900 a.u. E2(AB) = -0.249886741161 a.u. E2(TOT) = -0.321830482961 a.u. Total MBPT(2) energy = -77.061813932714 a.u. ---------------------------------------------- Largest T2 amplitudes for spin case AB: _ _ _ _ _ _ i j a b i j a b i j a b ----------------------------------------------------------------------------- [ 7 7 8 8]-0.13331 [ 4 4 36 36]-0.09491 [ 7 4 8 36]-0.08675 [ 4 7 36 8]-0.08675 [ 4 4 37 36]-0.04047 [ 4 4 36 37]-0.04047 [ 7 7 11 8] 0.03588 [ 7 7 8 11] 0.03588 [ 7 4 8 37]-0.03545 [ 4 7 37 8]-0.03545 [ 7 3 8 27]-0.03540 [ 3 7 27 8]-0.03540 [ 4 4 20 20]-0.03210 [ 4 3 36 27]-0.03116 [ 3 4 27 36]-0.03116 ----------------------------------------------------------------------------- Norm of T2AB vector ( 14747 symmetry allowed elements): 0.3423488368. ----------------------------------------------------------------------------- @CHECKOUT-I, Total execution time : 0.0500 seconds. in runit xintprc 0 GETMEM: Allocated 24 MB of memory in. Property integrals will be calculated. -------------------------------------------------------------- Property evaluated at Property type X Y Z -------------------------------------------------------------- Dipole moment ---- ---- ---- Quadrupole moment ---- ---- ---- Octopole moment ---- ---- ---- Relativisitic corr. ---- ---- ---- Second moment 0.0000000 0.0000000 0.0000000 Electron density 1.2830119 0.2246517 0.0000000 Electron density -1.2830119 -0.2246517 0.0000000 Electron density 2.6865171 -1.2774585 0.0000000 Electron density -2.6865171 1.2774585 0.0000000 Field gradient 1.2830119 0.2246517 0.0000000 Field gradient -1.2830119 -0.2246517 0.0000000 Field gradient 2.6865171 -1.2774585 0.0000000 Field gradient -2.6865171 1.2774585 0.0000000 Potential 1.2830119 0.2246517 0.0000000 Potential -1.2830119 -0.2246517 0.0000000 Potential 2.6865171 -1.2774585 0.0000000 Potential -2.6865171 1.2774585 0.0000000 -------------------------------------------------------------- @CHECKOUT-I, Total execution time : 0.2400 seconds. in runit xvprop 0 GETMEM: Allocated 24 MB of memory in. CC2 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 ----------------------------------------------------------------------------- [ 7 7 8 8]-0.13331 [ 4 4 36 36]-0.09491 [ 7 4 8 36]-0.08675 [ 4 7 36 8]-0.08675 [ 4 4 37 36]-0.04047 [ 4 4 36 37]-0.04047 [ 7 7 11 8] 0.03588 [ 7 7 8 11] 0.03588 [ 7 4 8 37]-0.03545 [ 4 7 37 8]-0.03545 [ 7 3 8 27]-0.03540 [ 3 7 27 8]-0.03540 [ 4 4 20 20]-0.03210 [ 4 3 36 27]-0.03116 [ 3 4 27 36]-0.03116 ----------------------------------------------------------------------------- Norm of T2AB vector ( 14747 symmetry allowed elements): 0.3423488368. ----------------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0359719 a.u. The AB contribution to the correlation energy is: -0.2498867 a.u. The total correlation energy is -0.321830482961 a.u. W(mnij) AB contribution = 0.0000000000 a.u. W(abef) AB contribution = 0.0000000000 a.u. W(mbej) AB contribution = 0.0000000000 a.u. After 1 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0007265648 0.0290399154 4 20 T2 AA 0.0000000000 0.0000000000 4 3 37 27 T2 AB 0.0000000000 0.0000000000 1 1 8 8 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0359574 a.u. The AB contribution to the correlation energy is: -0.2496701 a.u. The total correlation energy is -0.321584918118 a.u. Convergence information after 1 iterations: Largest element of residual vector : 0.29039915E-01. Largest element of DIIS residual : 0.29039915E-01. W(mnij) AB contribution = 0.0000041974 a.u. W(abef) AB contribution = 0.0000032781 a.u. W(mbej) AB contribution = 0.0001084628 a.u. After 2 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0001396421-0.0048219355 2 8 T2 AA 0.0000021590 0.0031559845 7 4 36 8 T2 AB 0.0000012088-0.0078353725 7 7 8 8 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0368833 a.u. The AB contribution to the correlation energy is: -0.2547519 a.u. The total correlation energy is -0.328518614668 a.u. Convergence information after 2 iterations: Largest element of residual vector : -0.78353725E-02. Largest element of DIIS residual : -0.80167065E-02. W(mnij) AB contribution = 0.0000079438 a.u. W(abef) AB contribution = 0.0000062411 a.u. W(mbej) AB contribution = 0.0001395331 a.u. After 3 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0001082797-0.0042010787 2 8 T2 AA 0.0000003257 0.0004580295 7 4 36 8 T2 AB 0.0000001892-0.0013741539 7 7 8 8 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0370382 a.u. The AB contribution to the correlation energy is: -0.2555241 a.u. The total correlation energy is -0.329600573906 a.u. Convergence information after 3 iterations: Largest element of residual vector : -0.42010787E-02. Largest element of DIIS residual : -0.18126235E-02. W(mnij) AB contribution = 0.0000160727 a.u. W(abef) AB contribution = 0.0000125631 a.u. W(mbej) AB contribution = 0.0001952657 a.u. After 4 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000180495-0.0010343214 3 8 T2 AA 0.0000000771-0.0000604873 7 2 26 8 T2 AB 0.0000000471-0.0002090109 7 7 8 8 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0372303 a.u. The AB contribution to the correlation energy is: -0.2565364 a.u. The total correlation energy is -0.330996985977 a.u. Convergence information after 4 iterations: Largest element of residual vector : -0.10343214E-02. Largest element of DIIS residual : -0.75853818E-03. W(mnij) AB contribution = 0.0000169502 a.u. W(abef) AB contribution = 0.0000132206 a.u. W(mbej) AB contribution = 0.0002007683 a.u. After 5 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000067515-0.0004435014 3 8 T2 AA 0.0000000318-0.0000425783 6 4 36 8 T2 AB 0.0000000154 0.0000522723 7 6 8 8 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0372402 a.u. The AB contribution to the correlation energy is: -0.2565722 a.u. The total correlation energy is -0.331052644536 a.u. Convergence information after 5 iterations: Largest element of residual vector : -0.44350141E-03. Largest element of DIIS residual : -0.26717944E-03. Largest T1 amplitudes for spin case AA: i a i a i a ----------------------------------------------------------------------------- [ 4 20 ] 0.03769 [ 7 26 ] 0.03445 [ 2 8 ]-0.03191 [ 7 27 ]-0.02925 [ 3 8 ]-0.02029 [ 4 22 ] 0.01413 [ 7 29 ]-0.01297 [ 7 30 ] 0.01291 [ 4 21 ] 0.01186 [ 3 11 ] 0.00995 [ 3 9 ] 0.00704 [ 2 11 ] 0.00692 [ 6 27 ] 0.00674 [ 3 16 ] 0.00564 [ 7 31 ] 0.00478 ----------------------------------------------------------------------------- Norm of T1AA vector ( 76 symmetry allowed elements): 0.0778042386. ----------------------------------------------------------------------------- Largest T2 amplitudes for spin case AB: _ _ _ _ _ _ i j a b i j a b i j a b ----------------------------------------------------------------------------- [ 7 7 8 8]-0.14484 [ 4 4 36 36]-0.09846 [ 7 4 8 36]-0.09244 [ 4 7 36 8]-0.09244 [ 4 4 37 36]-0.04421 [ 4 4 36 37]-0.04421 [ 7 7 11 8] 0.04082 [ 7 7 8 11] 0.04082 [ 7 4 8 37]-0.03988 [ 4 7 37 8]-0.03988 [ 7 3 8 27]-0.03822 [ 3 7 27 8]-0.03822 [ 4 3 36 27]-0.03283 [ 3 4 27 36]-0.03283 [ 4 4 37 37]-0.03266 ----------------------------------------------------------------------------- Norm of T2AB vector ( 14747 symmetry allowed elements): 0.3581579556. ----------------------------------------------------------------------------- W(mnij) AB contribution = 0.0000172032 a.u. W(abef) AB contribution = 0.0000134021 a.u. W(mbej) AB contribution = 0.0002027540 a.u. After 6 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000026851-0.0001891215 3 8 T2 AA 0.0000000103-0.0000141293 6 4 36 8 T2 AB 0.0000000051 0.0000187772 7 6 8 8 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0372424 a.u. The AB contribution to the correlation energy is: -0.2565773 a.u. The total correlation energy is -0.331062107032 a.u. Convergence information after 6 iterations: Largest element of residual vector : -0.18912150E-03. Largest element of DIIS residual : -0.10554753E-03. W(mnij) AB contribution = 0.0000172790 a.u. W(abef) AB contribution = 0.0000134559 a.u. W(mbej) AB contribution = 0.0002037490 a.u. After 7 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000006969-0.0000437491 3 8 T2 AA 0.0000000062-0.0000088065 6 4 36 8 T2 AB 0.0000000031 0.0000142673 7 6 8 8 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0372433 a.u. The AB contribution to the correlation energy is: -0.2565773 a.u. The total correlation energy is -0.331063893813 a.u. Convergence information after 7 iterations: Largest element of residual vector : -0.43749083E-04. Largest element of DIIS residual : 0.13376812E-04. W(mnij) AB contribution = 0.0000172839 a.u. W(abef) AB contribution = 0.0000134590 a.u. W(mbej) AB contribution = 0.0002040161 a.u. After 8 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000002238-0.0000123674 3 8 T2 AA 0.0000000006-0.0000007558 6 4 36 8 T2 AB 0.0000000004 0.0000017010 7 7 8 8 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0372435 a.u. The AB contribution to the correlation energy is: -0.2565760 a.u. The total correlation energy is -0.331062936307 a.u. Convergence information after 8 iterations: Largest element of residual vector : -0.12367391E-04. Largest element of DIIS residual : 0.52534559E-05. W(mnij) AB contribution = 0.0000172908 a.u. W(abef) AB contribution = 0.0000134643 a.u. W(mbej) AB contribution = 0.0002041223 a.u. After 9 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000528 0.0000019085 2 8 T2 AA 0.0000000004-0.0000004434 6 4 36 8 T2 AB 0.0000000002 0.0000007193 6 7 8 8 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0372436 a.u. The AB contribution to the correlation energy is: -0.2565761 a.u. The total correlation energy is -0.331063308319 a.u. Convergence information after 9 iterations: Largest element of residual vector : 0.19084866E-05. Largest element of DIIS residual : 0.17510992E-05. W(mnij) AB contribution = 0.0000172903 a.u. W(abef) AB contribution = 0.0000134641 a.u. W(mbej) AB contribution = 0.0002041264 a.u. After 10 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000217-0.0000011182 3 8 T2 AA 0.0000000001 0.0000000705 7 3 24 8 T2 AB 0.0000000000 0.0000001087 7 6 8 8 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0372436 a.u. The AB contribution to the correlation energy is: -0.2565761 a.u. The total correlation energy is -0.331063261017 a.u. Convergence information after 10 iterations: Largest element of residual vector : -0.11181911E-05. Largest element of DIIS residual : -0.37793924E-06. Largest T1 amplitudes for spin case AA: i a i a i a ----------------------------------------------------------------------------- [ 4 20 ] 0.03765 [ 7 26 ] 0.03442 [ 2 8 ]-0.03190 [ 7 27 ]-0.02920 [ 3 8 ]-0.02075 [ 4 22 ] 0.01413 [ 7 29 ]-0.01297 [ 7 30 ] 0.01290 [ 4 21 ] 0.01188 [ 3 11 ] 0.01004 [ 3 9 ] 0.00702 [ 2 11 ] 0.00692 [ 6 27 ] 0.00673 [ 3 16 ] 0.00565 [ 7 31 ] 0.00479 ----------------------------------------------------------------------------- Norm of T1AA vector ( 76 symmetry allowed elements): 0.0778781527. ----------------------------------------------------------------------------- Largest T2 amplitudes for spin case AB: _ _ _ _ _ _ i j a b i j a b i j a b ----------------------------------------------------------------------------- [ 7 7 8 8]-0.14483 [ 4 4 36 36]-0.09846 [ 7 4 8 36]-0.09243 [ 4 7 36 8]-0.09243 [ 4 4 37 36]-0.04420 [ 4 4 36 37]-0.04420 [ 7 7 11 8] 0.04082 [ 7 7 8 11] 0.04082 [ 7 4 8 37]-0.03988 [ 4 7 37 8]-0.03988 [ 7 3 8 27]-0.03823 [ 3 7 27 8]-0.03823 [ 4 3 36 27]-0.03284 [ 3 4 27 36]-0.03284 [ 4 4 37 37]-0.03265 ----------------------------------------------------------------------------- Norm of T2AB vector ( 14747 symmetry allowed elements): 0.3581508668. ----------------------------------------------------------------------------- W(mnij) AB contribution = 0.0000172914 a.u. W(abef) AB contribution = 0.0000134650 a.u. W(mbej) AB contribution = 0.0002041382 a.u. After 11 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000054-0.0000002225 3 8 T2 AA 0.0000000000 0.0000000194 7 2 27 8 T2 AB 0.0000000000-0.0000000837 7 7 8 8 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0372436 a.u. The AB contribution to the correlation energy is: -0.2565761 a.u. The total correlation energy is -0.331063357524 a.u. Convergence information after 11 iterations: Largest element of residual vector : -0.22246042E-06. Largest element of DIIS residual : -0.16509933E-06. W(mnij) AB contribution = 0.0000172916 a.u. W(abef) AB contribution = 0.0000134652 a.u. W(mbej) AB contribution = 0.0002041402 a.u. After 12 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000022-0.0000001183 3 8 T2 AA 0.0000000000 0.0000000057 7 6 9 8 T2 AB 0.0000000000-0.0000000156 7 7 8 8 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0372436 a.u. The AB contribution to the correlation energy is: -0.2565762 a.u. The total correlation energy is -0.331063381632 a.u. Convergence information after 12 iterations: Largest element of residual vector : -0.11832950E-06. Largest element of DIIS residual : -0.36157487E-07. W(mnij) AB contribution = 0.0000172918 a.u. W(abef) AB contribution = 0.0000134653 a.u. W(mbej) AB contribution = 0.0002041413 a.u. After 13 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000008-0.0000000537 3 8 T2 AA 0.0000000000 0.0000000017 7 6 10 8 T2 AB 0.0000000000-0.0000000039 7 7 8 8 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0372436 a.u. The AB contribution to the correlation energy is: -0.2565762 a.u. The total correlation energy is -0.331063396968 a.u. Convergence information after 13 iterations: Largest element of residual vector : -0.53669196E-07. Largest element of DIIS residual : -0.21101858E-07. W(mnij) AB contribution = 0.0000172918 a.u. W(abef) AB contribution = 0.0000134653 a.u. W(mbej) AB contribution = 0.0002041416 a.u. After 14 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000002-0.0000000158 3 8 T2 AA 0.0000000000-0.0000000013 6 4 36 8 T2 AB 0.0000000000 0.0000000018 7 6 8 8 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0372436 a.u. The AB contribution to the correlation energy is: -0.2565762 a.u. The total correlation energy is -0.331063399768 a.u. Convergence information after 14 iterations: Largest element of residual vector : -0.15843672E-07. Largest element of DIIS residual : -0.21167004E-08. W(mnij) AB contribution = 0.0000172918 a.u. W(abef) AB contribution = 0.0000134653 a.u. W(mbej) AB contribution = 0.0002041417 a.u. After 15 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000001-0.0000000037 3 8 T2 AA 0.0000000000 0.0000000001 7 3 24 8 T2 AB 0.0000000000 0.0000000002 7 7 10 8 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0372436 a.u. The AB contribution to the correlation energy is: -0.2565762 a.u. The total correlation energy is -0.331063400099 a.u. Convergence information after 15 iterations: Largest element of residual vector : -0.37269828E-08. Largest element of DIIS residual : 0.82268888E-09. Largest T1 amplitudes for spin case AA: i a i a i a ----------------------------------------------------------------------------- [ 4 20 ] 0.03765 [ 7 26 ] 0.03442 [ 2 8 ]-0.03190 [ 7 27 ]-0.02920 [ 3 8 ]-0.02075 [ 4 22 ] 0.01413 [ 7 29 ]-0.01297 [ 7 30 ] 0.01290 [ 4 21 ] 0.01188 [ 3 11 ] 0.01004 [ 3 9 ] 0.00702 [ 2 11 ] 0.00692 [ 6 27 ] 0.00673 [ 3 16 ] 0.00565 [ 7 31 ] 0.00479 ----------------------------------------------------------------------------- Norm of T1AA vector ( 76 symmetry allowed elements): 0.0778786444. ----------------------------------------------------------------------------- Largest T2 amplitudes for spin case AB: _ _ _ _ _ _ i j a b i j a b i j a b ----------------------------------------------------------------------------- [ 7 7 8 8]-0.14483 [ 4 4 36 36]-0.09846 [ 7 4 8 36]-0.09243 [ 4 7 36 8]-0.09243 [ 4 4 37 36]-0.04420 [ 4 4 36 37]-0.04420 [ 7 7 11 8] 0.04082 [ 7 7 8 11] 0.04082 [ 7 4 8 37]-0.03988 [ 4 7 37 8]-0.03988 [ 7 3 8 27]-0.03823 [ 3 7 27 8]-0.03823 [ 4 3 36 27]-0.03284 [ 3 4 27 36]-0.03284 [ 4 4 37 37]-0.03265 ----------------------------------------------------------------------------- Norm of T2AB vector ( 14747 symmetry allowed elements): 0.3581510385. ----------------------------------------------------------------------------- W(mnij) AB contribution = 0.0000172918 a.u. W(abef) AB contribution = 0.0000134653 a.u. W(mbej) AB contribution = 0.0002041417 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 7 24 T2 AA 0.0000000000-0.0000000001 6 4 36 8 T2 AB 0.0000000000 0.0000000001 7 6 8 8 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0372436 a.u. The AB contribution to the correlation energy is: -0.2565762 a.u. The total correlation energy is -0.331063400116 a.u. Convergence information after 16 iterations: Largest element of residual vector : -0.29312438E-09. Largest element of DIIS residual : -0.30753617E-09. W(mnij) AB contribution = 0.0000172918 a.u. W(abef) AB contribution = 0.0000134653 a.u. W(mbej) AB contribution = 0.0002041417 a.u. After 17 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000000-0.0000000002 3 8 T2 AA 0.0000000000 0.0000000000 6 4 36 8 T2 AB 0.0000000000 0.0000000000 7 6 8 8 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0372436 a.u. The AB contribution to the correlation energy is: -0.2565762 a.u. The total correlation energy is -0.331063400083 a.u. Convergence information after 17 iterations: Largest element of residual vector : -0.15572455E-09. Largest element of DIIS residual : -0.65000086E-10. W(mnij) AB contribution = 0.0000172918 a.u. W(abef) AB contribution = 0.0000134653 a.u. W(mbej) AB contribution = 0.0002041417 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 7 24 T2 AA 0.0000000000 0.0000000000 7 4 37 8 T2 AB 0.0000000000 0.0000000000 7 7 11 8 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0372436 a.u. The AB contribution to the correlation energy is: -0.2565762 a.u. The total correlation energy is -0.331063400077 a.u. Convergence information after 18 iterations: Largest element of residual vector : -0.31030176E-10. Largest element of DIIS residual : -0.21248332E-10. Amplitude equations converged in 18iterations. The AA contribution to the correlation energy is: -0.0372436 a.u. The AB contribution to the correlation energy is: -0.2565762 a.u. The total correlation energy is -0.331063400075 a.u. The CC iterations have converged. Summary of iterative solution of CC equations ----------------------------------------------------------- Correlation Total Iteration Energy Energy ----------------------------------------------------------- 0 -0.321830482961 -77.061813932714 DIIS 1 -0.321584918118 -77.061568367871 DIIS 2 -0.328518614668 -77.068502064422 DIIS 3 -0.329600573906 -77.069584023659 DIIS 4 -0.330996985977 -77.070980435731 DIIS 5 -0.331052644536 -77.071036094289 DIIS 6 -0.331062107032 -77.071045556785 DIIS 7 -0.331063893813 -77.071047343566 DIIS 8 -0.331062936307 -77.071046386060 DIIS 9 -0.331063308319 -77.071046758072 DIIS 10 -0.331063261017 -77.071046710771 DIIS 11 -0.331063357524 -77.071046807277 DIIS 12 -0.331063381632 -77.071046831385 DIIS 13 -0.331063396968 -77.071046846722 DIIS 14 -0.331063399768 -77.071046849521 DIIS 15 -0.331063400099 -77.071046849852 DIIS 16 -0.331063400116 -77.071046849869 DIIS 17 -0.331063400083 -77.071046849837 DIIS 18 -0.331063400075 -77.071046849828 DIIS ----------------------------------------------------------- A miracle has come to pass. The CC iterations have converged. @CHECKOUT-I, Total execution time : 0.8200 seconds. in runit xvcc 0 GETMEM: Allocated 24 MB of memory in. Hbar is calculated for a CC2 wave function. @hbarijka: xnorm( 1 ) = 0.903303189526166 @hbarijka: xnorm( 4 ) = 3.63111298562727 Calculation of Hbar completed. @CHECKOUT-I, Total execution time : 0.0900 seconds. in runit xlambda 0 GETMEM: Allocated 24 MB of memory in. EOMEE-CC2 excitation energies will be evaluated. @SETMET-I, Maximum overlap method used for root searches. @PARSEINP-I, Input particle-hole excitations used as initial guesses. @PARSEINP-I, Starting vectors supplied for 1 roots. ----------------------------------------------------------------------- Root Element I J A B Spin Case Weight ----------------------------------------------------------------------- 1 1 4 0 8 0 AA 1.0000 Guess vectors transform as symmetry 2. ----------------------------------------------------------------------- @SETMET-I, VPROP property integrals are used. @SETMET-I, A total of 1 final states will be studied. Summary of active alpha molecular orbitals: ------------------------------------------------------------------------------ Orbital Symm. Eigenvalue ------------------------------------------------------------------------------ 1 1 -11.3026 1.678 0.083 0.033 0.288 0.000 0.000 2 1 -1.0083 1.906 0.920 0.807 -0.234 0.000 0.000 3 1 -0.5968 5.082 1.019 0.555 -1.188 0.000 0.000 4 2 -0.3833 2.053 0.885 2.533 0.167 0.000 0.000 5 3 -11.3013 1.679 0.083 0.032 0.288 0.000 0.000 6 3 -0.7700 5.627 1.174 0.695 -1.369 0.000 0.000 7 3 -0.4147 2.534 2.580 0.892 1.157 0.000 0.000 8 1 0.0352 5.064 3.067 1.023 1.563 0.000 0.000 9 1 0.3491 5.272 8.098 2.257 0.158 0.000 0.000 10 1 0.4141 12.384 2.413 2.020 -0.645 0.000 0.000 11 1 0.5416 5.728 5.817 2.159 1.737 0.000 0.000 12 1 0.7455 3.935 1.557 3.197 0.156 0.000 0.000 13 1 1.2505 7.335 3.883 0.999 -3.327 0.000 0.000 14 1 1.4613 6.175 2.129 0.821 -1.448 0.000 0.000 15 1 1.7915 3.989 1.742 1.175 -0.796 0.000 0.000 16 1 2.1577 4.566 1.597 0.638 -0.446 0.000 0.000 17 1 2.4223 6.247 1.931 0.400 -2.290 0.000 0.000 18 1 3.0159 4.687 1.903 0.480 -1.018 0.000 0.000 19 1 23.8069 1.733 0.143 0.098 0.271 0.000 0.000 20 2 0.4776 3.173 2.236 6.646 0.191 0.000 0.000 21 2 1.2856 5.133 1.181 1.221 -1.675 0.000 0.000 22 2 1.5925 3.291 1.116 1.129 0.160 0.000 0.000 23 2 2.2299 4.270 1.541 1.198 -1.353 0.000 0.000 24 3 0.2586 16.206 3.268 2.577 1.018 0.000 0.000 25 3 0.3724 9.893 3.832 1.965 -1.371 0.000 0.000 26 3 0.4601 2.219 7.291 2.929 -0.114 0.000 0.000 27 3 0.7521 3.280 1.167 0.816 0.061 0.000 0.000 28 3 1.0576 7.365 2.543 2.235 -0.518 0.000 0.000 29 3 1.1804 7.335 3.355 1.325 -1.628 0.000 0.000 30 3 1.5021 5.460 1.738 0.887 -0.880 0.000 0.000 31 3 1.8564 5.715 1.884 0.548 -1.723 0.000 0.000 32 3 2.1337 5.667 2.225 0.889 -1.879 0.000 0.000 33 3 2.6064 3.964 1.093 0.505 0.063 0.000 0.000 34 3 2.9261 5.657 1.907 0.533 -2.208 0.000 0.000 35 3 24.1819 1.778 0.146 0.085 0.290 0.000 0.000 36 4 0.1320 4.788 1.321 3.599 0.525 0.000 0.000 37 4 0.5854 5.729 1.760 4.956 0.768 0.000 0.000 38 4 1.3146 4.232 1.533 1.197 -1.163 0.000 0.000 39 4 1.8919 4.883 1.609 1.385 -1.599 0.000 0.000 40 4 2.3715 3.664 0.757 1.163 0.100 0.000 0.000 ------------------------------------------------------------------------------ @DOEOMEE-I, Excitation energies computed by the EOMEE-CC2/CC2-LR method. @DOEOMEE-I, right-hand eigenvectors will be computed. Beginning symmetry block 2. 1 roots requested. @DOEOMEE-I, Matrix dimension for diagonalization: 11973 ________________________________________________________________________ Subspace Eigenvalue Iteration Dimension (a.u.) (eV) Overlap Residual ________________________________________________________________________ @NEWGES-I, Using user-supplied guess. newges 1 1 0.2178991D+00 0.5929382D+01 .000000D+00 .226303D+00 2 2 0.1502530D+00 0.4088623D+01 .973240D+00 .678098D-01 3 3 0.1482518D+00 0.4034169D+01 .998660D+00 .215504D-01 4 4 0.1479756D+00 0.4026653D+01 .999755D+00 .452190D-02 L-O-C-K-I-N-G O-N R-O-O-T 5 5 0.1479925D+00 0.4027113D+01 .999988D+00 .148177D-02 6 6 0.1479832D+00 0.4026860D+01 .999998D+00 .452089D-03 7 7 0.1479815D+00 0.4026813D+01 .100000D+01 .102997D-03 8 8 0.1479815D+00 0.4026814D+01 .100000D+01 .361258D-04 9 9 0.1479815D+00 0.4026812D+01 .100000D+01 .881847D-05 10 10 0.1479815D+00 0.4026813D+01 .100000D+01 .247849D-05 11 11 0.1479815D+00 0.4026813D+01 .100000D+01 .660610D-06 12 12 0.1479815D+00 0.4026813D+01 .100000D+01 .123448D-06 13 13 0.1479815D+00 0.4026813D+01 .100000D+01 .239834D-07 14 14 0.1479815D+00 0.4026813D+01 .100000D+01 .489937D-08 15 15 0.1479815D+00 0.4026813D+01 .100000D+01 .145519D-08 16 16 0.1479815D+00 0.4026813D+01 .100000D+01 .318068D-09 17 17 0.1479815D+00 0.4026813D+01 .100000D+01 .776876D-10 Converged eigenvalue: 0.147981492955693 a.u. Total EOMEE-CC2 electronic energy -76.923065356872424 a.u. 4 0 8 0 0.6876115191 AA 4 0 11 0 -0.0857843396 AA 7 0 36 0 -0.0634025394 AA 4 0 12 0 0.0308222970 AA 4 0 10 0 0.0233930909 AA 7 4 8 27 0.0198049053 ABAB 4 7 27 8 0.0198049053 ABAB 7 4 8 26 -0.0189843757 ABAB 4 7 26 8 -0.0189843757 ABAB 4 4 36 26 -0.0180238148 ABAB 4 4 26 36 -0.0180238148 ABAB 7 4 8 30 -0.0179164571 ABAB 4 7 30 8 -0.0179164571 ABAB 7 0 37 0 -0.0164850235 AA 7 4 8 29 0.0156391490 ABAB 4 7 29 8 0.0156391490 ABAB 4 4 20 11 0.0154255539 ABAB 4 4 11 20 0.0154255539 ABAB 4 4 22 8 -0.0150313860 ABAB 4 4 8 22 -0.0150313860 ABAB 6 2 36 8 0.0140641668 ABAB 2 6 8 36 0.0140641668 ABAB 7 4 8 25 -0.0137312807 ABAB 4 7 25 8 -0.0137312807 ABAB 7 4 26 11 0.0136545056 ABAB 4 7 11 26 0.0136545056 ABAB 4 4 36 27 0.0133621919 ABAB 4 4 27 36 0.0133621919 ABAB 4 2 12 8 -0.0127091944 ABAB 2 4 8 12 -0.0127091944 ABAB Eigenvector is saved on CCRE_2_1 @RNORM-I, Processing right-hand wavefunction. lenc2ab 11934 18 1 0.1479815D+00 0.4026813D+01 .000000D+00 .317734D-01 19 2 0.1479815D+00 0.4026813D+01 .999721D+00 .173389D-01 20 3 0.1479815D+00 0.4026813D+01 .999990D+00 .576013D-02 21 4 0.1479815D+00 0.4026813D+01 .999998D+00 .161853D-02 22 5 0.1479815D+00 0.4026813D+01 .999998D+00 .347758D-03 23 6 0.1479815D+00 0.4026813D+01 .100000D+01 .154717D-03 24 7 0.1479815D+00 0.4026813D+01 .100000D+01 .303902D-04 25 8 0.1479815D+00 0.4026813D+01 .100000D+01 .765678D-05 26 9 0.1479815D+00 0.4026813D+01 .100000D+01 .266770D-05 27 10 0.1479815D+00 0.4026813D+01 .100000D+01 .644684D-06 28 11 0.1479815D+00 0.4026813D+01 .100000D+01 .948099D-07 29 12 0.1479815D+00 0.4026813D+01 .100000D+01 .281952D-07 30 13 0.1479815D+00 0.4026813D+01 .100000D+01 .548847D-08 31 14 0.1479815D+00 0.4026813D+01 .100000D+01 .115666D-08 32 15 0.1479815D+00 0.4026813D+01 .100000D+01 .270239D-09 33 16 0.1479815D+00 0.4026813D+01 .100000D+01 .700789D-10 Converged eigenvalue: 0.147981492955720 a.u. Total EOMEE-CC2 electronic energy -76.923065356872397 a.u. 4 0 8 0 0.6883469899 AA 4 0 11 0 -0.0743075230 AA 7 0 36 0 -0.0706447475 AA 4 0 12 0 0.0259773589 AA 4 0 10 0 0.0201928172 AA 7 4 8 26 -0.0198063697 ABAB 4 7 26 8 -0.0198063697 ABAB 7 4 8 27 0.0195463585 ABAB 4 7 27 8 0.0195463585 ABAB 4 4 36 26 -0.0193877539 ABAB 4 4 26 36 -0.0193877539 ABAB 7 0 37 0 -0.0175572581 AA 7 4 8 30 -0.0175196382 ABAB 4 7 30 8 -0.0175196382 ABAB 4 4 20 11 0.0163075186 ABAB 4 4 11 20 0.0163075186 ABAB 7 4 8 29 0.0152510184 ABAB 4 7 29 8 0.0152510184 ABAB 7 4 26 11 0.0145420505 ABAB 4 7 11 26 0.0145420505 ABAB 4 4 22 8 -0.0144105999 ABAB 4 4 8 22 -0.0144105999 ABAB 6 0 36 0 -0.0142739741 AA 7 4 8 25 -0.0141083513 ABAB 4 7 25 8 -0.0141083513 ABAB 6 2 36 8 0.0140759463 ABAB 2 6 8 36 0.0140759463 ABAB 4 2 12 8 -0.0131269672 ABAB 2 4 8 12 -0.0131269672 ABAB 4 4 37 26 -0.0128699484 ABAB Eigenvector is saved on CCLE_2_1 lenc2ab 11934 <0|PSI> = 0.0000000 = 0.9705216 = 0.0294784 1.00000000000000 should be one One-density contributions to E = 0.481943115888904 Sum of reference state and one-density contributions to E = -76.2580403338644 @CALCXI-I, Norm of xi amplitudes: 1.3904376462. @CLCZETA2-I, Using DIIS algorithm to solve ZETA equations. Convergence criterion : .10000D-09. Maximum subspace dimension : 5. Maximum number of iterations : 50. ----------------------------------------------------------------------- R E S I D U A L ----------------------------------------------------------------------- Subspace Current DIIS Iteration Dimension Iterate Extrapolant ----------------------------------------------------------------------- RMS Max RMS Max ----------------------------------------------------------------------- 1 1 0.4433221E-010.8879191E-02 0.4433221E-010.8879191E-02 2 2 0.1399666E-010.2421688E-02 0.1374928E-010.2343636E-02 3 3 0.5219065E-020.1045399E-02 0.2709869E-020.7821167E-03 4 4 0.1581311E-020.4281279E-03 0.1000939E-020.2009295E-03 5 5 0.4297560E-030.1232223E-03 0.2238627E-030.9252543E-04 6 5 0.1350039E-030.2033668E-04 0.8887155E-040.2068201E-04 7 5 0.4590641E-040.1094519E-04 0.1895273E-040.8325958E-05 8 5 0.1303056E-040.2178975E-05 0.8858099E-050.2090182E-05 9 5 0.5059236E-050.9790927E-06 0.1868632E-050.7958032E-06 10 5 0.1436103E-050.3243530E-06 0.7563375E-060.1409688E-06 11 5 0.3517504E-060.7335540E-07 0.1780473E-060.5947444E-07 12 5 0.1052392E-060.2251521E-07 0.4031329E-070.9963586E-08 13 5 0.2142668E-070.2675396E-08 0.1442203E-070.1905118E-08 14 5 0.7242934E-080.1067189E-08 0.2854984E-080.7698280E-09 15 5 0.1466582E-080.2867051E-09 0.1202700E-080.1940702E-09 16 5 0.5981549E-090.1160816E-09 0.2127215E-090.4546769E-10 @CLCZETA2-I, Zeta equations have converged. Most recent DIIS extrapolant used as solution vector. ----------------------------------------------------------------------- norm of zeta amplitudes 0.207492338796209 One-density contributions to E = 0.686746003805967 Sum of reference state and one-density contributions to E = -76.0532374459474 ------------------------------------------------------------------------ Excited state properties ------------------------------------------------------------------------ Dipole moment 0.000000000000 0.000000000000 0.000000000000 Second moment of charge distribution : XX : 43.287474 YY : 14.730126 ZZ : 9.180183 XY : 0.000000 YZ : 0.000000 YZ : 0.000000 Spherical average : 22.399261 ------------------------------------------------------------------------ Response Excited state properties ------------------------------------------------------------------------ Dipole moment 0.000000000000 0.000000000000 0.000000000000 Second moment of charge distribution : XX : 43.222838 YY : 14.636161 ZZ : 9.101492 XY : 0.000000 YZ : 0.000000 YZ : 0.000000 Spherical average : 22.320164 Total one-electron energy 0.6867460038 a.u. in tpdaibj out of tpdaibj @CHECKOUT-I, Total execution time : 1.0700 seconds. in runit xvee 0 GETMEM: Allocated 24 MB of memory in. EOM-CC2 density and intermediates are calculated. The iterative expansion of D(ai) converged after 13 iterations. ---------------------------------------------------------------------- Natural orbital occupation numbers ---------------------------------------------------------------------- 1.99950 1.99950 1.97954 1.97240 1.96208 1.93763 0.99464 0.98598 0.03678 0.02295 0.01612 0.01590 0.01262 0.01011 0.00768 0.00746 0.00619 0.00512 0.00456 0.00355 0.00335 0.00249 0.00239 0.00181 0.00181 0.00116 0.00101 0.00100 0.00063 0.00061 0.00055 0.00054 0.00052 0.00047 0.00040 0.00031 0.00027 0.00016 0.00015 0.00009 Trace of density matrix : 14.0000000000. ---------------------------------------------------------------------- Density calculation successfully completed. @CHECKOUT-I, Total execution time : 0.1500 seconds. in runit xdens 0 GETMEM: Allocated 24 MB of memory in. CC2 MO gammas will be sorted to Mulliken order. @CHECKOUT-I, Total execution time : 0.0500 seconds. in runit xanti 0 GETMEM: Allocated 24 MB of memory in. CC2 MO gammas will be transformed to the AO basis. @CHECKOUT-I, Total execution time : 0.0400 seconds. in runit xbcktrn 0 GETMEM: Allocated 24 MB of memory in. One- and two-electron integral derivatives are calculated for RHF-CC/MBPT gradients and dipole moments. Spherical gaussians are used. 2 types of atoms 2 symmetry operations Reflection in the XY-plane Rotation about the Z-axis 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 1 CGTO's of s type 1 CGTO's of p type 1 CGTO's of d type Atomic type number 2 -------------------- 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 coordinates ------------------------------------ 0 1 2 3 C #1 x 1 0 7 0 C #1 y 2 0 8 0 C #1 z 0 5 0 11 H #2 x 3 0 9 0 H #2 y 4 0 10 0 H #2 z 0 6 0 12 Cartesian Coordinates --------------------- Total number of coordinates: 12 1 C #1 1 x 1.2830119313 2 y 0.2246516519 3 z 0.0000000000 4 C #1 2 x -1.2830119313 5 y -0.2246516519 6 z 0.0000000000 7 H #2 1 x 2.6865171048 8 y -1.2774585144 9 z 0.0000000000 10 H #2 2 x -2.6865171048 11 y 1.2774585144 12 z 0.0000000000 Symmetry Coordinates -------------------- Number of coordinates in each symmetry: 4 2 4 2 Symmetry 1 1 C #1 x 1 - 4 2 C #1 y 2 - 5 3 H #2 x 7 - 10 4 H #2 y 8 - 11 Symmetry 2 5 C #1 z 3 + 6 6 H #2 z 9 + 12 Symmetry 3 7 C #1 x 1 + 4 8 C #1 y 2 + 5 9 H #2 x 7 + 10 10 H #2 y 8 + 11 Symmetry 4 11 C #1 z 3 - 6 12 H #2 z 9 - 12 Symmmetry Orbitals ------------------ Number of orbitals in each symmetry: 16 5 16 5 Symmetry 1 1 C #1 s 1 + 2 2 C #1 s 3 + 4 3 C #1 s 5 + 6 4 C #1 s 7 + 8 5 C #1 x 9 - 10 6 C #1 x 11 - 12 7 C #1 y 13 - 14 8 C #1 y 15 - 16 9 C #1 xx 21 + 22 10 C #1 xy 23 + 24 11 C #1 yy 27 + 28 12 C #1 zz 31 + 32 13 H #2 s 33 + 34 14 H #2 s 35 + 36 15 H #2 x 37 - 38 16 H #2 y 39 - 40 Symmetry 2 17 C #1 z 17 + 18 18 C #1 z 19 + 20 19 C #1 xz 25 - 26 20 C #1 yz 29 - 30 21 H #2 z 41 + 42 Symmetry 3 22 C #1 s 1 - 2 23 C #1 s 3 - 4 24 C #1 s 5 - 6 25 C #1 s 7 - 8 26 C #1 x 9 + 10 27 C #1 x 11 + 12 28 C #1 y 13 + 14 29 C #1 y 15 + 16 30 C #1 xx 21 - 22 31 C #1 xy 23 - 24 32 C #1 yy 27 - 28 33 C #1 zz 31 - 32 34 H #2 s 33 - 34 35 H #2 s 35 - 36 36 H #2 x 37 + 38 37 H #2 y 39 + 40 Symmetry 4 38 C #1 z 17 - 18 39 C #1 z 19 - 20 40 C #1 xz 25 + 26 41 C #1 yz 29 + 30 42 H #2 z 41 - 42 Translational redundant coordinates are : ----------------------------------------- perturbation 1 in 3 (x-translation) perturbation number: 7 perturbation 2 in 3 (y-translation) perturbation number: 8 perturbation 1 in 2 (z-translation) perturbation number: 5 relation for x-direction : 1 = - ( 3 ) relation for y-direction : 2 = - ( 4 ) relation for z-direction : 1 = - ( 2 ) 4 2 4 2 Translational invariance is used. Nuclear repulsion gradient -------------------------- C #1 x -9.1997229794 C #1 y -3.7221979034 H #2 x -2.6773042776 H #2 y 2.2814060965 C #1 1 -4.5998614897 -1.8610989517 0.0000000000 C #1 2 4.5998614897 1.8610989517 0.0000000000 H #2 1 -1.3386521388 1.1407030482 0.0000000000 H #2 2 1.3386521388 -1.1407030482 0.0000000000 Kinetic energy integral gradient -------------------------------- C #1 x -0.7768274673 C #1 y -0.8263493845 H #2 x -0.6052332504 H #2 y 0.5966817365 C #1 1 -0.3884137336 -0.4131746922 0.0000000000 C #1 2 0.3884137336 0.4131746922 0.0000000000 H #2 1 -0.3026166252 0.2983408683 0.0000000000 H #2 2 0.3026166252 -0.2983408683 0.0000000000 Nuclear attraction integral gradient ------------------------------------ C #1 x 20.5806392003 C #1 y 10.2550156166 H #2 x 7.1333972222 H #2 y -6.3745402249 C #1 1 10.2903196001 5.1275078083 0.0000000000 C #1 2 -10.2903196001 -5.1275078083 0.0000000000 H #2 1 3.5666986111 -3.1872701124 0.0000000000 H #2 2 -3.5666986111 3.1872701124 0.0000000000 Reorthonormalization gradient ----------------------------- C #1 x -0.3233672134 C #1 y -0.5186961690 H #2 x -0.3179108199 H #2 y 0.3523998691 C #1 1 -0.1616836067 -0.2593480845 0.0000000000 C #1 2 0.1616836067 0.2593480845 0.0000000000 H #2 1 -0.1589554099 0.1761999346 0.0000000000 H #2 2 0.1589554099 -0.1761999346 0.0000000000 Electronic contributions to dipole moment ----------------------------------------- All components zero by symmetry Conversion factor used: 1 Debye = 2.54177000 a.u. Evaluation of 1e integral derivatives required 0.03 seconds. Sort of Gammas required for CC/MBPT gradients. Sort performed in core. Sort of Gammas required 0.02 seconds. Two-electron integral gradient ------------------------------ C #1 x -10.3040949625 C #1 y -5.2156918845 H #2 x -3.5431294774 H #2 y 3.1602726913 C #1 1 -5.1520474813 -2.6078459423 0.0000000000 C #1 2 5.1520474813 2.6078459423 0.0000000000 H #2 1 -1.7715647387 1.5801363456 0.0000000000 H #2 2 1.7715647387 -1.5801363456 0.0000000000 Evaluation of 2e integral derivatives required 0.63 seconds. Molecular gradient ------------------ C #1 x -0.0233734224 C #1 y -0.0279197249 H #2 x -0.0101806030 H #2 y 0.0162201685 C #1 1 -0.0116867112 -0.0139598624 0.0000000000 C #1 2 0.0116867112 0.0139598624 0.0000000000 H #2 1 -0.0050903015 0.0081100843 0.0000000000 H #2 2 0.0050903015 -0.0081100843 0.0000000000 Molecular gradient norm 0.411E-01 Total dipole moment ------------------- All components zero by symmetry Conversion factor used: 1 Debye = 2.54177000 a.u. cpu in psphcrt 1.00000202655792D-002 cpu in intexp 7.00001120567322D-002 cpu in dfock 0.00000000000000D+000 cpu in drsym2 0.00000000000000D+000 cpu in dplunk 0.00000000000000D+000 @CHECKOUT-I, Total execution time : 0.6600 seconds. in runit xvdint 0 @GTFLGS-W, Keyword ZETA_CONV not known and is ignored. JODA beginning optimization cycle # 2. Retrieving information from last optimization cycle. Internal coordinate forces and energy gradients (atomic units): R dV/dR R dV/dR R dV/dR [RCC ] 2.60506 -0.0175345 [RCH ] 2.05576 -0.0094011 [A ] 2.14893 0.0037364 [RCH ] 2.05576 -0.0094011 [A ] 2.14893 0.0037364 [D180 ] 3.14159 0.0000000 Hessian from cycle 1 read. BFGS update using last two gradients and previous step. Optimization cycle 2. Updating structure with Newton-Raphson step. @EFOL-I, Current internal coordinate Hessian written to FCMINT. There are 3 independent internal coordinates which will be optimized. Hessian matrix in totally symmetric symmetry coordinates: RCC RCH A RCC 0.706357 -0.238632 0.103335 RCH -0.238632 0.829306 0.062396 A 0.103335 0.062396 0.233681 The eigenvectors of the Hessian matrix: 1 2 3 RCC 0.278679 0.736761 0.616053 RCH 0.195804 0.584404 -0.787485 A -0.940212 0.340081 0.018600 The eigenvalues of the Hessian matrix: 0.19006 0.56477 1.01451 Gradients along Hessian eigenvectors: -0.01246 -0.01889 -0.00023 There are 0 negative eigenvalues. Summary of Optimization Cycle: The maximum unscaled step is: 0.06029. Scale factor set to: 1.00000. Forces are in hartree/bohr and hartree/radian. Parameter values are in Angstroms and degrees. -------------------------------------------------------------------------- Parameter dV/dR Step Rold Rnew -------------------------------------------------------------------------- RCC -0.0175345256 0.0227829101 1.3785395505 1.4013224606 RCH -0.0094011343 0.0120491131 1.0878627299 1.0999118430 A 0.0037363516 -2.0357846435 123.1247129205 121.0889282769 -------------------------------------------------------------------------- Minimum force: 0.003736352 / RMS force: 0.011687618 Updating structure... Rotational constants (in cm-1): 1.0025620112 1.0910502810 12.3614753265 Rotational constants (in MHz): 30056.0571741603 32708.8691371270 370587.7591822273 ---------------------------------------------------------------- Z-matrix Atomic Coordinates (in bohr) Symbol Number X Y Z ---------------------------------------------------------------- C 6 1.30395029 0.22987716 0.00000000 C 6 -1.30395029 -0.22987716 0.00000000 H 1 2.66997166 -1.33673807 0.00000000 H 1 -2.66997166 1.33673807 0.00000000 ---------------------------------------------------------------- Interatomic distance matrix (Angstroms) C C H H [ 1] [ 2] [ 3] [ 4] C [ 1] 0.00000 C [ 2] 1.40132 0.00000 H [ 3] 1.09991 2.18296 0.00000 H [ 4] 2.18296 1.09991 3.16014 0.00000 Rotational constants (in cm-1): 12.3614753265 1.0910502810 1.0025620112 Rotational constants (in MHz): 370587.7591822269 32708.8691371270 30056.0571741603 @GTFLGS-W, Keyword ZETA_CONV not known and is ignored. There are 40 basis functions. in runit xjoda 0 Serial version of molecule started ------------------------------------------------------------------- input from MOL file ------------------------------------------------------------------- INTGRL 1 0 1 0 0 0 0 0 0 *** ACES2 Program System (Release V0.1) *** Acetylene, CCSD/DZP excited-state geometry optimization 2 2 Z XY 0.10E-08 0 0 9999.00 3.00 6.00000000 1 3 1 1 1 C #1 1.303950292476 0.229877163734 0.000000000000 9 4 4232.6098633000 0.0020290000 0.0000000000 0.000000000 0.0000000000 634.8820190000 0.0155350000 0.0000000000 0.000000000 0.0000000000 146.0970001000 0.0754110000 0.0000000000 0.000000000 0.0000000000 42.4973984000 0.2571210000 0.0000000000 0.000000000 0.0000000000 14.1892004000 0.5965550000 0.0000000000 0.000000000 0.0000000000 1.9665999000 0.2425170000 0.0000000000 0.000000000 0.0000000000 5.1476998000 0.0000000000 1.0000000000 0.000000000 0.0000000000 0.4962000000 0.0000000000 0.0000000000 1.000000000 0.0000000000 0.1533000000 0.0000000000 0.0000000000 0.000000000 1.0000000000 5 2 18.1557007000 0.0185340000 0.0000000000 3.9863999000 0.1154420000 0.0000000000 1.1429000000 0.3862060000 0.0000000000 0.3594000000 0.6400890000 0.0000000000 0.1146000000 0.0000000000 1.0000000000 1 1 0.6540000000 1.0000000000 1.00000000 1 2 1 1 H #2 2.669971664630 -1.336738072172 0.000000000000 4 2 19.2406000000 0.0328280000 0.0000000000 2.8992000000 0.2312080000 0.0000000000 0.6534000000 0.8172380000 0.0000000000 0.1776000000 0.0000000000 1.0000000000 1 1 0.7000000000 1.0000000000 FINISH ------------------------------------------------------------------- One- and two-electron integrals over symmetry-adapted AOs are calculated. Spherical harmonics are used. Integrals less than 0.10E-13 are neglected. Nuclear repulsion energy : 22.4442833739 a.u. required memory for a1 array 4030356 words required memory for a2 array 2092470 words GETMEM: Allocated 30 MB of memory in. @MOLECU-I, One electron integrals required 0.02000 seconds. @TWOEL-I, 14760 integrals of symmetry type I I I I @TWOEL-I, 37150 integrals of symmetry type I J I J @TWOEL-I, 21825 integrals of symmetry type I I J J @TWOEL-I, 16875 integrals of symmetry type I J K L @TWOEL-I, Total number of 2-e integrals 90610. @MOLECU-I, Two electron integrals required 0.31000 seconds. @CHECKOUT-I, Total execution time : 0.3300 seconds. in runit xvmol 0 GETMEM: Allocated 24 MB of memory in. @CHECKOUT-I, Total execution time : 0.0100 seconds. in runit xvmol2ja 0 scf called There are 40 functions in the AO basis. There are 4 irreducible representations. Irrep # of functions 1 15 2 5 3 15 4 5 Parameters for SCF calculation: SCF reference function: RHF Maximum number of iterations: 150 Full symmetry point group: C2h Computational point group: C2h Initial density matrix: MOREAD SCF convergence tolerance: 10**(-10) DIIS convergence acceleration: ON Latest start for DIIS: 8 DIIS order: 6 Alpha population by irrep: 3 1 3 0 Beta population by irrep: 3 1 3 0 Memory information: 123813 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. norm,i 1 2.00012090564834 norm,i 2 2.00000002899839 norm,i 3 2.35110887864762 norm,i 4 3.16840265128112 norm,i 5 2.66425866063285 norm,i 6 1.70480686666252 norm,i 7 1.68874406831569 norm,i 8 0.694210114309454 norm,i 9 26.9656882495190 norm,i 10 1.40007100286595 norm,i 11 8.85383633727823 norm,i 12 2.00001163861399 norm,i 13 2.08427414974532 norm,i 14 2.00014390467539 norm,i 15 2.00003038337354 norm,i 16 1.99987909435166 norm,i 17 1.03038000302569 norm,i 18 3.30578988569055 norm,i 19 2.59992899713405 norm,i 20 -1.29959178711313 norm,i 21 -0.165468999761925 norm,i 22 -8.34295449885655D-003 norm,i 23 2.35110887864762 norm,i 24 -2.23106802963052D-002 norm,i 25 1.70480686666252 norm,i 26 -0.930828014211053 norm,i 27 -1.56461986037360D-002 norm,i 28 -9.28075538435363D-002 norm,i 29 0.148752867036321 norm,i 30 -0.247282200508738 norm,i 31 0.157748205139874 norm,i 32 8.34295449885655D-003 norm,i 33 0.00000000000000D+000 norm,i 34 0.00000000000000D+000 norm,i 35 0.00000000000000D+000 norm,i 36 0.00000000000000D+000 norm,i 37 0.00000000000000D+000 norm,i 38 0.00000000000000D+000 norm,i 39 0.00000000000000D+000 norm,i 40 0.00000000000000D+000 -------------------------------------------------------------------- Iteration Total Energy Largest Density Difference -------------------------------------------------------------------- processed 14760 ao basis integrals from 25 buffers. processed 21825 ao basis integrals from 37 buffers. processed 37150 ao basis integrals from 62 buffers. 0 -76.6904325214 0.0000000000D+00 current occupation vector 3 1 3 0 3 1 3 0 processed 14760 ao basis integrals from 25 buffers. processed 21825 ao basis integrals from 37 buffers. processed 37150 ao basis integrals from 62 buffers. 1 -76.7277367979 0.8366419924D-02 largest error matrix element: 0.7445651707D-02 norm of error vector: 0.2543462243D-01 current occupation vector 3 1 3 0 3 1 3 0 processed 14760 ao basis integrals from 25 buffers. processed 21825 ao basis integrals from 37 buffers. processed 37150 ao basis integrals from 62 buffers. 2 -76.7278781505 0.5329779426D-02 largest error matrix element: -0.1900233541D-02 norm of error vector: 0.1012677252D-01 current occupation vector 3 1 3 0 3 1 3 0 processed 14760 ao basis integrals from 25 buffers. processed 21825 ao basis integrals from 37 buffers. processed 37150 ao basis integrals from 62 buffers. 3 -76.7278965711 0.1511761269D-02 largest error matrix element: 0.1245547877D-02 norm of error vector: 0.3239465268D-02 current occupation vector 3 1 3 0 3 1 3 0 processed 14760 ao basis integrals from 25 buffers. processed 21825 ao basis integrals from 37 buffers. processed 37150 ao basis integrals from 62 buffers. 4 -76.7279026166 0.1037304772D-02 largest error matrix element: -0.4642351098D-03 norm of error vector: 0.1061356166D-02 current occupation vector 3 1 3 0 3 1 3 0 sum over diagonal and offdiagdiagonal of C(T)*S*C for irrep 1 -3.96349619791181D-014 -2.21871205534764D-015 reorthoganalization of MOs is carried out sum over diagonal and offdiagdiagonal of C(T)*S*C for irrep 1 0.00000000000000D+000 -4.42961323080356D-016 sum over diagonal and offdiagdiagonal of C(T)*S*C for irrep 2 1.11022302462516D-016 1.90543036688082D-015 reorthoganalization of MOs is carried out sum over diagonal and offdiagdiagonal of C(T)*S*C for irrep 2 6.66133814775094D-016 2.89899567296626D-016 sum over diagonal and offdiagdiagonal of C(T)*S*C for irrep 3 -1.86517468137026D-014 -9.47731363192669D-014 reorthoganalization of MOs is carried out sum over diagonal and offdiagdiagonal of C(T)*S*C for irrep 3 6.66133814775094D-016 9.84160098738951D-016 sum over diagonal and offdiagdiagonal of C(T)*S*C for irrep 4 -6.66133814775094D-016 -1.42349939101191D-015 reorthoganalization of MOs is carried out sum over diagonal and offdiagdiagonal of C(T)*S*C for irrep 4 0.00000000000000D+000 4.68971437950368D-017 processed 14760 ao basis integrals from 25 buffers. processed 21825 ao basis integrals from 37 buffers. processed 37150 ao basis integrals from 62 buffers. 5 -76.7279034683 0.5884128243D-03 largest error matrix element: 0.9146350401D-04 norm of error vector: 0.2411806160D-03 current occupation vector 3 1 3 0 3 1 3 0 processed 14760 ao basis integrals from 25 buffers. processed 21825 ao basis integrals from 37 buffers. processed 37150 ao basis integrals from 62 buffers. 6 -76.7279035078 0.9265040903D-04 largest error matrix element: 0.8123373023D-05 norm of error vector: 0.3556129444D-04 current occupation vector 3 1 3 0 3 1 3 0 processed 14760 ao basis integrals from 25 buffers. processed 21825 ao basis integrals from 37 buffers. processed 37150 ao basis integrals from 62 buffers. 7 -76.7279035085 0.3034747266D-04 largest error matrix element: 0.1430595724D-05 norm of error vector: 0.5561818559D-05 current occupation vector 3 1 3 0 3 1 3 0 processed 14760 ao basis integrals from 25 buffers. processed 21825 ao basis integrals from 37 buffers. processed 37150 ao basis integrals from 62 buffers. 8 -76.7279035085 0.4829438287D-05 largest error matrix element: 0.1878638410D-06 norm of error vector: 0.6941084420D-06 current occupation vector 3 1 3 0 3 1 3 0 processed 14760 ao basis integrals from 25 buffers. processed 21825 ao basis integrals from 37 buffers. processed 37150 ao basis integrals from 62 buffers. 9 -76.7279035085 0.1968622192D-06 largest error matrix element: 0.4365714993D-07 norm of error vector: 0.1037012738D-06 current occupation vector 3 1 3 0 3 1 3 0 sum over diagonal and offdiagdiagonal of C(T)*S*C for irrep 1 -3.84137166520304D-014 -1.02219736087192D-014 reorthoganalization of MOs is carried out sum over diagonal and offdiagdiagonal of C(T)*S*C for irrep 1 -1.88737914186277D-015 4.33959125624627D-016 sum over diagonal and offdiagdiagonal of C(T)*S*C for irrep 2 -7.77156117237610D-016 1.16697634967356D-016 reorthoganalization of MOs is carried out sum over diagonal and offdiagdiagonal of C(T)*S*C for irrep 2 0.00000000000000D+000 4.86705766767031D-016 sum over diagonal and offdiagdiagonal of C(T)*S*C for irrep 3 -1.58761892521397D-014 -9.46415653279885D-014 reorthoganalization of MOs is carried out sum over diagonal and offdiagdiagonal of C(T)*S*C for irrep 3 -2.22044604925031D-016 -1.66543170031252D-015 sum over diagonal and offdiagdiagonal of C(T)*S*C for irrep 4 2.22044604925031D-015 4.60933148220484D-016 reorthoganalization of MOs is carried out sum over diagonal and offdiagdiagonal of C(T)*S*C for irrep 4 -2.22044604925031D-016 4.76070500490645D-017 processed 14760 ao basis integrals from 25 buffers. processed 21825 ao basis integrals from 37 buffers. processed 37150 ao basis integrals from 62 buffers. 10 -76.7279035085 0.5802461633D-07 largest error matrix element: 0.7282569480D-08 norm of error vector: 0.1995174051D-07 current occupation vector 3 1 3 0 3 1 3 0 processed 14760 ao basis integrals from 25 buffers. processed 21825 ao basis integrals from 37 buffers. processed 37150 ao basis integrals from 62 buffers. 11 -76.7279035085 0.7299917559D-08 largest error matrix element: 0.1875670047D-08 norm of error vector: 0.3976872320D-08 current occupation vector 3 1 3 0 3 1 3 0 processed 14760 ao basis integrals from 25 buffers. processed 21825 ao basis integrals from 37 buffers. processed 37150 ao basis integrals from 62 buffers. 12 -76.7279035085 0.1597257548D-08 largest error matrix element: 0.4063400031D-09 norm of error vector: 0.1301822292D-08 current occupation vector 3 1 3 0 3 1 3 0 processed 14760 ao basis integrals from 25 buffers. processed 21825 ao basis integrals from 37 buffers. processed 37150 ao basis integrals from 62 buffers. 13 -76.7279035085 0.2394045656D-09 largest error matrix element: -0.2044014777D-09 norm of error vector: 0.4896609149D-09 current occupation vector 3 1 3 0 3 1 3 0 processed 14760 ao basis integrals from 25 buffers. processed 21825 ao basis integrals from 37 buffers. processed 37150 ao basis integrals from 62 buffers. 14 -76.7279035085 0.2268206456D-09 largest error matrix element: -0.6095273835D-10 norm of error vector: 0.1469483741D-09 current occupation vector 3 1 3 0 3 1 3 0 sum over diagonal and offdiagdiagonal of C(T)*S*C for irrep 1 -3.48610029732299D-014 -5.93368997836788D-015 reorthoganalization of MOs is carried out sum over diagonal and offdiagdiagonal of C(T)*S*C for irrep 1 1.22124532708767D-015 -1.05264320283577D-015 sum over diagonal and offdiagdiagonal of C(T)*S*C for irrep 2 -7.77156117237610D-016 1.51126400839251D-015 reorthoganalization of MOs is carried out sum over diagonal and offdiagdiagonal of C(T)*S*C for irrep 2 -7.77156117237610D-016 -1.76924006857742D-017 sum over diagonal and offdiagdiagonal of C(T)*S*C for irrep 3 -1.89848137210902D-014 -9.24529557346806D-014 reorthoganalization of MOs is carried out sum over diagonal and offdiagdiagonal of C(T)*S*C for irrep 3 -3.33066907387547D-016 -2.35143679941105D-016 sum over diagonal and offdiagdiagonal of C(T)*S*C for irrep 4 -7.77156117237610D-016 -2.75528966455676D-015 reorthoganalization of MOs is carried out sum over diagonal and offdiagdiagonal of C(T)*S*C for irrep 4 0.00000000000000D+000 -1.53036618953987D-017 SCF has converged. processed 14760 ao basis integrals from 25 buffers. processed 21825 ao basis integrals from 37 buffers. processed 37150 ao basis integrals from 62 buffers. E(SCF)= -76.7279035085 0.7844397354D-10 Eigenvector printing suppressed. @PUTMOS-I, Writing converged MOs to NEWMOS. @PUTMOS-I, Symmetry 1 Full 3 Partial 3 @PUTMOS-I, Symmetry 2 Full 1 Partial 1 @PUTMOS-I, Symmetry 3 Full 3 Partial 3 @PUTMOS-I, Symmetry 4 Full 1 Partial 1 @PUTMOS-I, NEWMOS already exists and will be deleted. @PRJDEN-I, Analyzing reference function density. Trace of projected alpha density matrix = 1.000000000 Alpha part of wavefunction is symmetric. ORBITAL EIGENVALUES (ALPHA) (1H = 27.2116080 eV) MO # E(hartree) E(eV) FULLSYM COMPSYM ---- -------------------- -------------------- ------- --------- 1 1 -11.3084578476 -307.7213220326 Ag Ag (1) 2 21 -11.3072473186 -307.6883815937 Bu Bu (3) 3 2 -1.0025675022 -27.2814738629 Ag Ag (1) 4 22 -0.7668243675 -20.8665240920 Bu Bu (3) 5 3 -0.5877457068 -15.9935057781 Ag Ag (1) 6 23 -0.4155791143 -11.3085759520 Bu Bu (3) 7 16 -0.3796903710 -10.3319855375 Au Au (2) +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ 8 4 0.0269742966 0.7340139849 Ag Ag (1) 9 36 0.1265634336 3.4439945415 Bg Bg (4) 10 24 0.2576441630 7.0109119674 Bu Bu (3) 11 5 0.3383441229 9.2068876425 Ag Ag (1) 12 25 0.3678318335 10.0092956642 Bu Bu (3) 13 6 0.4168642629 11.3435469111 Ag Ag (1) 14 26 0.4612539325 12.5514612006 Bu Bu (3) 15 17 0.4798083140 13.0563557561 Au Au (2) 16 7 0.5384561946 14.6522588930 Ag Ag (1) 17 37 0.5814454215 15.8220648820 Bg Bg (4) 18 27 0.7338821080 19.9701122407 Bu Bu (3) 19 8 0.7489162842 20.3792163494 Ag Ag (1) 20 28 1.0539905728 28.6807783032 Bu Bu (3) 21 29 1.1701757538 31.8423639038 Bu Bu (3) 22 9 1.2347159922 33.5986075703 Ag Ag (1) 23 18 1.2848691086 34.9633545141 Au Au (2) 24 38 1.3087677713 35.6136755548 Bg Bg (4) 25 10 1.4648239317 39.8602146193 Ag Ag (1) 26 30 1.4801963023 40.2785215409 Bu Bu (3) 27 19 1.5743467312 42.8405061048 Au Au (2) 28 11 1.7920089931 48.7634462514 Ag Ag (1) 29 31 1.8561007121 50.5074849860 Bu Bu (3) 30 39 1.9006514632 51.7197825625 Bg Bg (4) 31 32 2.1144103608 57.5365058887 Bu Bu (3) 32 12 2.1252583971 57.8316983999 Ag Ag (1) 33 20 2.2156662147 60.2918404926 Au Au (2) 34 40 2.3404596262 63.6876698870 Bg Bg (4) 35 13 2.4131751355 65.6663758215 Ag Ag (1) 36 33 2.5617360869 69.7089581962 Bu Bu (3) 37 34 2.8988170123 78.8814722035 Bu Bu (3) 38 14 2.9584477299 80.5041199152 Ag Ag (1) 39 15 23.8023879673 647.7012508306 Ag Ag (1) 40 35 24.1400123799 656.8885539971 Bu Bu (3) VSCF finished. @CHECKOUT-I, Total execution time : 0.0900 seconds. in runit xvscf 0 scf called here for findif GETMEM: Allocated 24 MB of memory in. Full RHF integral transformation Transformation of IIII integrals : 1 pass through the AO integral file was required. 14760 AO integrals were read. 14760 MO integrals were written to HF2. Transformation of IIJJ integrals : 1 pass through the AO integral file was required. 21825 AO integrals were read. 21825 MO integrals were written to HF2. Transformation of IJIJ integrals : 1 pass through the AO integral file was required. 37150 AO integrals were read. 37150 MO integrals were written to HF2. Transformation of IJKL integrals : 1 pass through the AO integral file was required. 16875 AO integrals were read. 16875 MO integrals were written to HF2. Summary of active molecular orbitals: ------------------------------------------------------------------------ Index Eigenvalue Symmetry Index Eigenvalue Symmetry ------------------------------------------------------------------------ 1 -11.3084578 1 21 1.2848691 2 2 -1.0025675 1 22 1.5743467 2 3 -0.5877457 1 23 2.2156662 2 4 -0.3796904 2 24 0.2576442 3 5 -11.3072473 3 25 0.3678318 3 6 -0.7668244 3 26 0.4612539 3 7 -0.4155791 3 27 0.7338821 3 8 0.0269743 1 28 1.0539906 3 9 0.3383441 1 29 1.1701758 3 10 0.4168643 1 30 1.4801963 3 11 0.5384562 1 31 1.8561007 3 12 0.7489163 1 32 2.1144104 3 13 1.2347160 1 33 2.5617361 3 14 1.4648239 1 34 2.8988170 3 15 1.7920090 1 35 24.1400124 3 16 2.1252584 1 36 0.1265634 4 17 2.4131751 1 37 0.5814454 4 18 2.9584477 1 38 1.3087678 4 19 23.8023880 1 39 1.9006515 4 20 0.4798083 2 40 2.3404596 4 ------------------------------------------------------------------------ @CHECKOUT-I, Total execution time : 0.0700 seconds. in runit xvtran 0 GETMEM: Allocated 24 MB of memory in. @GMOIAA-I, Processing MO integrals for spin case AA. @GMOIAA-I, Generation of integral list completed. TYPE NUMBER ---- -------- PPPP 41773 PPPH 34808 PPHH 7489 PHPH 4477 PHHH 1915 HHHH 148 TOTAL 90610 @FORMT2-I, Second-order MBPT correlation energies: ---------------------------------------------- E(SCF) = -76.727903508501 a.u. E2(AA) = -0.036466922213 a.u. E2(AB) = -0.252916711714 a.u. E2(TOT) = -0.325850556140 a.u. Total MBPT(2) energy = -77.053754064642 a.u. ---------------------------------------------- Largest T2 amplitudes for spin case AB: _ _ _ _ _ _ i j a b i j a b i j a b ----------------------------------------------------------------------------- [ 7 7 8 8]-0.13661 [ 4 4 36 36]-0.09852 [ 7 4 8 36]-0.08964 [ 4 7 36 8]-0.08964 [ 4 4 37 36]-0.04071 [ 4 4 36 37]-0.04071 [ 7 3 8 27]-0.03649 [ 3 7 27 8]-0.03649 [ 7 7 11 8] 0.03599 [ 7 7 8 11] 0.03599 [ 7 4 8 37]-0.03536 [ 4 7 37 8]-0.03536 [ 4 3 36 27]-0.03255 [ 3 4 27 36]-0.03255 [ 4 4 20 20]-0.03212 ----------------------------------------------------------------------------- Norm of T2AB vector ( 14747 symmetry allowed elements): 0.3484181528. ----------------------------------------------------------------------------- @CHECKOUT-I, Total execution time : 0.0500 seconds. in runit xintprc 0 GETMEM: Allocated 24 MB of memory in. Property integrals will be calculated. -------------------------------------------------------------- Property evaluated at Property type X Y Z -------------------------------------------------------------- Dipole moment ---- ---- ---- Quadrupole moment ---- ---- ---- Octopole moment ---- ---- ---- Relativisitic corr. ---- ---- ---- Second moment 0.0000000 0.0000000 0.0000000 Electron density 1.3039503 0.2298772 0.0000000 Electron density -1.3039503 -0.2298772 0.0000000 Electron density 2.6699717 -1.3367381 0.0000000 Electron density -2.6699717 1.3367381 0.0000000 Field gradient 1.3039503 0.2298772 0.0000000 Field gradient -1.3039503 -0.2298772 0.0000000 Field gradient 2.6699717 -1.3367381 0.0000000 Field gradient -2.6699717 1.3367381 0.0000000 Potential 1.3039503 0.2298772 0.0000000 Potential -1.3039503 -0.2298772 0.0000000 Potential 2.6699717 -1.3367381 0.0000000 Potential -2.6699717 1.3367381 0.0000000 -------------------------------------------------------------- @CHECKOUT-I, Total execution time : 0.2400 seconds. in runit xvprop 0 GETMEM: Allocated 24 MB of memory in. CC2 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 ----------------------------------------------------------------------------- [ 7 7 8 8]-0.13661 [ 4 4 36 36]-0.09852 [ 7 4 8 36]-0.08964 [ 4 7 36 8]-0.08964 [ 4 4 37 36]-0.04071 [ 4 4 36 37]-0.04071 [ 7 3 8 27]-0.03649 [ 3 7 27 8]-0.03649 [ 7 7 11 8] 0.03599 [ 7 7 8 11] 0.03599 [ 7 4 8 37]-0.03536 [ 4 7 37 8]-0.03536 [ 4 3 36 27]-0.03255 [ 3 4 27 36]-0.03255 [ 4 4 20 20]-0.03212 ----------------------------------------------------------------------------- Norm of T2AB vector ( 14747 symmetry allowed elements): 0.3484181528. ----------------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0364669 a.u. The AB contribution to the correlation energy is: -0.2529167 a.u. The total correlation energy is -0.325850556140 a.u. W(mnij) AB contribution = 0.0000000000 a.u. W(abef) AB contribution = 0.0000000000 a.u. W(mbej) AB contribution = 0.0000000000 a.u. After 1 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0007676552 0.0306403695 4 20 T2 AA 0.0000000000 0.0000000000 7 4 36 8 T2 AB 0.0000000000 0.0000000000 1 1 8 8 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0364530 a.u. The AB contribution to the correlation energy is: -0.2526765 a.u. The total correlation energy is -0.325582535003 a.u. Convergence information after 1 iterations: Largest element of residual vector : 0.30640370E-01. Largest element of DIIS residual : 0.30640370E-01. W(mnij) AB contribution = 0.0000052328 a.u. W(abef) AB contribution = 0.0000041290 a.u. W(mbej) AB contribution = 0.0001246254 a.u. After 2 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0001505818-0.0052564600 2 8 T2 AA 0.0000023479 0.0034991176 7 4 36 8 T2 AB 0.0000013136-0.0086879537 7 7 8 8 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0374765 a.u. The AB contribution to the correlation energy is: -0.2582418 a.u. The total correlation energy is -0.333194814356 a.u. Convergence information after 2 iterations: Largest element of residual vector : -0.86879537E-02. Largest element of DIIS residual : -0.88321670E-02. W(mnij) AB contribution = 0.0000099727 a.u. W(abef) AB contribution = 0.0000079258 a.u. W(mbej) AB contribution = 0.0001633403 a.u. After 3 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0001208061-0.0046694417 2 8 T2 AA 0.0000003726 0.0005327643 7 4 36 8 T2 AB 0.0000002158-0.0015906173 7 7 8 8 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0376500 a.u. The AB contribution to the correlation energy is: -0.2590821 a.u. The total correlation energy is -0.334382149254 a.u. Convergence information after 3 iterations: Largest element of residual vector : -0.46694417E-02. Largest element of DIIS residual : -0.22193441E-02. W(mnij) AB contribution = 0.0000211565 a.u. W(abef) AB contribution = 0.0000167351 a.u. W(mbej) AB contribution = 0.0002361709 a.u. After 4 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000217332-0.0013147493 3 8 T2 AA 0.0000000913-0.0000653568 7 2 26 8 T2 AB 0.0000000546-0.0002447090 7 7 8 8 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0378790 a.u. The AB contribution to the correlation energy is: -0.2602591 a.u. The total correlation energy is -0.336017063055 a.u. Convergence information after 4 iterations: Largest element of residual vector : -0.13147493E-02. Largest element of DIIS residual : -0.90875123E-03. W(mnij) AB contribution = 0.0000225465 a.u. W(abef) AB contribution = 0.0000177937 a.u. W(mbej) AB contribution = 0.0002449876 a.u. After 5 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000083123-0.0005657336 3 8 T2 AA 0.0000000387-0.0000532311 6 4 36 8 T2 AB 0.0000000190 0.0000689507 7 6 8 8 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0378926 a.u. The AB contribution to the correlation energy is: -0.2603033 a.u. The total correlation energy is -0.336088397465 a.u. Convergence information after 5 iterations: Largest element of residual vector : -0.56573361E-03. Largest element of DIIS residual : -0.32264504E-03. Largest T1 amplitudes for spin case AA: i a i a i a ----------------------------------------------------------------------------- [ 4 20 ] 0.03976 [ 7 26 ] 0.03519 [ 2 8 ]-0.03498 [ 7 27 ]-0.03255 [ 3 8 ]-0.02523 [ 4 22 ] 0.01463 [ 7 30 ] 0.01349 [ 7 29 ]-0.01306 [ 4 21 ] 0.01188 [ 3 11 ] 0.01080 [ 3 9 ] 0.00788 [ 2 11 ] 0.00743 [ 6 27 ] 0.00658 [ 3 16 ] 0.00617 [ 7 25 ] 0.00500 ----------------------------------------------------------------------------- Norm of T1AA vector ( 76 symmetry allowed elements): 0.0835027558. ----------------------------------------------------------------------------- Largest T2 amplitudes for spin case AB: _ _ _ _ _ _ i j a b i j a b i j a b ----------------------------------------------------------------------------- [ 7 7 8 8]-0.14958 [ 4 4 36 36]-0.10242 [ 7 4 8 36]-0.09603 [ 4 7 36 8]-0.09603 [ 4 4 37 36]-0.04472 [ 4 4 36 37]-0.04472 [ 7 7 11 8] 0.04136 [ 7 7 8 11] 0.04136 [ 7 4 8 37]-0.04016 [ 4 7 37 8]-0.04016 [ 7 3 8 27]-0.03979 [ 3 7 27 8]-0.03979 [ 4 3 36 27]-0.03450 [ 3 4 27 36]-0.03450 [ 4 4 37 37]-0.03245 ----------------------------------------------------------------------------- Norm of T2AB vector ( 14747 symmetry allowed elements): 0.3660405448. ----------------------------------------------------------------------------- W(mnij) AB contribution = 0.0000229685 a.u. W(abef) AB contribution = 0.0000181027 a.u. W(mbej) AB contribution = 0.0002481794 a.u. After 6 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000032382-0.0002265010 3 8 T2 AA 0.0000000130-0.0000185151 6 4 36 8 T2 AB 0.0000000065 0.0000261529 7 6 8 8 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0378958 a.u. The AB contribution to the correlation energy is: -0.2603093 a.u. The total correlation energy is -0.336100870168 a.u. Convergence information after 6 iterations: Largest element of residual vector : -0.22650101E-03. Largest element of DIIS residual : -0.11169063E-03. W(mnij) AB contribution = 0.0000230987 a.u. W(abef) AB contribution = 0.0000181978 a.u. W(mbej) AB contribution = 0.0002496581 a.u. After 7 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000007940-0.0000469968 3 8 T2 AA 0.0000000073-0.0000102091 6 4 36 8 T2 AB 0.0000000038 0.0000171367 7 6 8 8 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0378971 a.u. The AB contribution to the correlation energy is: -0.2603090 a.u. The total correlation energy is -0.336103092289 a.u. Convergence information after 7 iterations: Largest element of residual vector : -0.46996752E-04. Largest element of DIIS residual : 0.16078457E-04. W(mnij) AB contribution = 0.0000231054 a.u. W(abef) AB contribution = 0.0000182022 a.u. W(mbej) AB contribution = 0.0002499787 a.u. After 8 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000002559-0.0000136467 3 8 T2 AA 0.0000000007-0.0000008649 6 4 36 8 T2 AB 0.0000000005 0.0000021769 7 7 8 8 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0378972 a.u. The AB contribution to the correlation energy is: -0.2603074 a.u. The total correlation energy is -0.336101782275 a.u. Convergence information after 8 iterations: Largest element of residual vector : -0.13646651E-04. Largest element of DIIS residual : 0.61375138E-05. W(mnij) AB contribution = 0.0000231163 a.u. W(abef) AB contribution = 0.0000182110 a.u. W(mbej) AB contribution = 0.0002501178 a.u. After 9 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000609 0.0000021562 2 8 T2 AA 0.0000000005-0.0000005165 6 4 36 8 T2 AB 0.0000000002 0.0000008333 7 6 8 8 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0378974 a.u. The AB contribution to the correlation energy is: -0.2603075 a.u. The total correlation energy is -0.336102269913 a.u. Convergence information after 9 iterations: Largest element of residual vector : 0.21561970E-05. Largest element of DIIS residual : 0.19029393E-05. W(mnij) AB contribution = 0.0000231150 a.u. W(abef) AB contribution = 0.0000182102 a.u. W(mbej) AB contribution = 0.0002501179 a.u. After 10 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000260-0.0000013830 3 8 T2 AA 0.0000000001 0.0000000826 7 3 24 8 T2 AB 0.0000000001 0.0000001165 7 6 8 8 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0378974 a.u. The AB contribution to the correlation energy is: -0.2603074 a.u. The total correlation energy is -0.336102196648 a.u. Convergence information after 10 iterations: Largest element of residual vector : -0.13829852E-05. Largest element of DIIS residual : -0.44819803E-06. Largest T1 amplitudes for spin case AA: i a i a i a ----------------------------------------------------------------------------- [ 4 20 ] 0.03972 [ 7 26 ] 0.03516 [ 2 8 ]-0.03493 [ 7 27 ]-0.03249 [ 3 8 ]-0.02579 [ 4 22 ] 0.01463 [ 7 30 ] 0.01347 [ 7 29 ]-0.01305 [ 4 21 ] 0.01191 [ 3 11 ] 0.01090 [ 3 9 ] 0.00785 [ 2 11 ] 0.00743 [ 6 27 ] 0.00657 [ 3 16 ] 0.00618 [ 7 25 ] 0.00499 ----------------------------------------------------------------------------- Norm of T1AA vector ( 76 symmetry allowed elements): 0.0836090281. ----------------------------------------------------------------------------- Largest T2 amplitudes for spin case AB: _ _ _ _ _ _ i j a b i j a b i j a b ----------------------------------------------------------------------------- [ 7 7 8 8]-0.14956 [ 4 4 36 36]-0.10243 [ 7 4 8 36]-0.09603 [ 4 7 36 8]-0.09603 [ 4 4 37 36]-0.04471 [ 4 4 36 37]-0.04471 [ 7 7 11 8] 0.04136 [ 7 7 8 11] 0.04136 [ 7 4 8 37]-0.04015 [ 4 7 37 8]-0.04015 [ 7 3 8 27]-0.03981 [ 3 7 27 8]-0.03981 [ 4 3 36 27]-0.03452 [ 3 4 27 36]-0.03452 [ 4 4 37 37]-0.03245 ----------------------------------------------------------------------------- Norm of T2AB vector ( 14747 symmetry allowed elements): 0.3660289508. ----------------------------------------------------------------------------- W(mnij) AB contribution = 0.0000231167 a.u. W(abef) AB contribution = 0.0000182116 a.u. W(mbej) AB contribution = 0.0002501341 a.u. After 11 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000064-0.0000002705 3 8 T2 AA 0.0000000000 0.0000000231 7 2 27 8 T2 AB 0.0000000000-0.0000001002 7 7 8 8 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0378974 a.u. The AB contribution to the correlation energy is: -0.2603075 a.u. The total correlation energy is -0.336102317128 a.u. Convergence information after 11 iterations: Largest element of residual vector : -0.27049080E-06. Largest element of DIIS residual : -0.18431967E-06. W(mnij) AB contribution = 0.0000231171 a.u. W(abef) AB contribution = 0.0000182120 a.u. W(mbej) AB contribution = 0.0002501371 a.u. After 12 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000026-0.0000001543 3 8 T2 AA 0.0000000000 0.0000000072 7 6 9 8 T2 AB 0.0000000000-0.0000000174 7 7 8 8 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0378974 a.u. The AB contribution to the correlation energy is: -0.2603075 a.u. The total correlation energy is -0.336102349638 a.u. Convergence information after 12 iterations: Largest element of residual vector : -0.15431484E-06. Largest element of DIIS residual : -0.39653320E-07. W(mnij) AB contribution = 0.0000231173 a.u. W(abef) AB contribution = 0.0000182121 a.u. W(mbej) AB contribution = 0.0002501387 a.u. After 13 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000009-0.0000000601 3 8 T2 AA 0.0000000000-0.0000000016 4 3 36 24 T2 AB 0.0000000000-0.0000000037 7 7 8 8 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0378974 a.u. The AB contribution to the correlation energy is: -0.2603075 a.u. The total correlation energy is -0.336102368222 a.u. Convergence information after 13 iterations: Largest element of residual vector : -0.60111530E-07. Largest element of DIIS residual : -0.19855773E-07. W(mnij) AB contribution = 0.0000231174 a.u. W(abef) AB contribution = 0.0000182122 a.u. W(mbej) AB contribution = 0.0002501392 a.u. After 14 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000002-0.0000000154 3 8 T2 AA 0.0000000000-0.0000000014 6 4 36 8 T2 AB 0.0000000000 0.0000000022 7 7 8 8 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0378974 a.u. The AB contribution to the correlation energy is: -0.2603075 a.u. The total correlation energy is -0.336102371754 a.u. Convergence information after 14 iterations: Largest element of residual vector : -0.15390091E-07. Largest element of DIIS residual : -0.22597094E-08. W(mnij) AB contribution = 0.0000231174 a.u. W(abef) AB contribution = 0.0000182122 a.u. W(mbej) AB contribution = 0.0002501393 a.u. After 15 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000001-0.0000000035 3 8 T2 AA 0.0000000000-0.0000000001 7 4 36 10 T2 AB 0.0000000000 0.0000000002 7 7 10 8 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0378974 a.u. The AB contribution to the correlation energy is: -0.2603075 a.u. The total correlation energy is -0.336102372120 a.u. Convergence information after 15 iterations: Largest element of residual vector : -0.35209997E-08. Largest element of DIIS residual : 0.87379897E-09. Largest T1 amplitudes for spin case AA: i a i a i a ----------------------------------------------------------------------------- [ 4 20 ] 0.03972 [ 7 26 ] 0.03516 [ 2 8 ]-0.03493 [ 7 27 ]-0.03249 [ 3 8 ]-0.02579 [ 4 22 ] 0.01463 [ 7 30 ] 0.01347 [ 7 29 ]-0.01305 [ 4 21 ] 0.01191 [ 3 11 ] 0.01090 [ 3 9 ] 0.00785 [ 2 11 ] 0.00743 [ 6 27 ] 0.00657 [ 3 16 ] 0.00618 [ 7 25 ] 0.00499 ----------------------------------------------------------------------------- Norm of T1AA vector ( 76 symmetry allowed elements): 0.0836096502. ----------------------------------------------------------------------------- Largest T2 amplitudes for spin case AB: _ _ _ _ _ _ i j a b i j a b i j a b ----------------------------------------------------------------------------- [ 7 7 8 8]-0.14956 [ 4 4 36 36]-0.10243 [ 7 4 8 36]-0.09603 [ 4 7 36 8]-0.09603 [ 4 4 37 36]-0.04471 [ 4 4 36 37]-0.04471 [ 7 7 11 8] 0.04136 [ 7 7 8 11] 0.04136 [ 7 4 8 37]-0.04015 [ 4 7 37 8]-0.04015 [ 7 3 8 27]-0.03981 [ 3 7 27 8]-0.03981 [ 4 3 36 27]-0.03452 [ 3 4 27 36]-0.03452 [ 4 4 37 37]-0.03245 ----------------------------------------------------------------------------- Norm of T2AB vector ( 14747 symmetry allowed elements): 0.3660291598. ----------------------------------------------------------------------------- W(mnij) AB contribution = 0.0000231174 a.u. W(abef) AB contribution = 0.0000182122 a.u. W(mbej) AB contribution = 0.0002501393 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 7 24 T2 AA 0.0000000000-0.0000000001 6 4 36 8 T2 AB 0.0000000000 0.0000000001 7 6 8 8 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0378974 a.u. The AB contribution to the correlation energy is: -0.2603075 a.u. The total correlation energy is -0.336102372156 a.u. Convergence information after 16 iterations: Largest element of residual vector : -0.31104567E-09. Largest element of DIIS residual : -0.32483067E-09. W(mnij) AB contribution = 0.0000231174 a.u. W(abef) AB contribution = 0.0000182122 a.u. W(mbej) AB contribution = 0.0002501393 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 2 8 T2 AA 0.0000000000 0.0000000000 6 4 36 8 T2 AB 0.0000000000 0.0000000000 7 6 8 8 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0378974 a.u. The AB contribution to the correlation energy is: -0.2603075 a.u. The total correlation energy is -0.336102372124 a.u. Convergence information after 17 iterations: Largest element of residual vector : 0.13134673E-09. Largest element of DIIS residual : -0.65249896E-10. W(mnij) AB contribution = 0.0000231174 a.u. W(abef) AB contribution = 0.0000182122 a.u. W(mbej) AB contribution = 0.0002501393 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 7 24 T2 AA 0.0000000000 0.0000000000 7 4 36 8 T2 AB 0.0000000000 0.0000000000 7 2 8 25 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0378974 a.u. The AB contribution to the correlation energy is: -0.2603075 a.u. The total correlation energy is -0.336102372117 a.u. Convergence information after 18 iterations: Largest element of residual vector : -0.33993352E-10. Largest element of DIIS residual : -0.22172723E-10. Amplitude equations converged in 18iterations. The AA contribution to the correlation energy is: -0.0378974 a.u. The AB contribution to the correlation energy is: -0.2603075 a.u. The total correlation energy is -0.336102372115 a.u. The CC iterations have converged. Summary of iterative solution of CC equations ----------------------------------------------------------- Correlation Total Iteration Energy Energy ----------------------------------------------------------- 0 -0.325850556140 -77.053754064642 DIIS 1 -0.325582535003 -77.053486043504 DIIS 2 -0.333194814356 -77.061098322857 DIIS 3 -0.334382149254 -77.062285657755 DIIS 4 -0.336017063055 -77.063920571557 DIIS 5 -0.336088397465 -77.063991905967 DIIS 6 -0.336100870168 -77.064004378669 DIIS 7 -0.336103092289 -77.064006600791 DIIS 8 -0.336101782275 -77.064005290776 DIIS 9 -0.336102269913 -77.064005778414 DIIS 10 -0.336102196648 -77.064005705149 DIIS 11 -0.336102317128 -77.064005825630 DIIS 12 -0.336102349638 -77.064005858140 DIIS 13 -0.336102368222 -77.064005876723 DIIS 14 -0.336102371754 -77.064005880256 DIIS 15 -0.336102372120 -77.064005880621 DIIS 16 -0.336102372156 -77.064005880657 DIIS 17 -0.336102372124 -77.064005880625 DIIS 18 -0.336102372115 -77.064005880616 DIIS ----------------------------------------------------------- A miracle has come to pass. The CC iterations have converged. @CHECKOUT-I, Total execution time : 0.8300 seconds. in runit xvcc 0 GETMEM: Allocated 24 MB of memory in. Hbar is calculated for a CC2 wave function. @hbarijka: xnorm( 1 ) = 0.900104668212234 @hbarijka: xnorm( 4 ) = 3.62470532575392 Calculation of Hbar completed. @CHECKOUT-I, Total execution time : 0.0900 seconds. in runit xlambda 0 GETMEM: Allocated 24 MB of memory in. EOMEE-CC2 excitation energies will be evaluated. @SETMET-I, Maximum overlap method used for root searches. @PARSEINP-I, Input particle-hole excitations used as initial guesses. @PARSEINP-I, Starting vectors supplied for 1 roots. ----------------------------------------------------------------------- Root Element I J A B Spin Case Weight ----------------------------------------------------------------------- 1 1 4 0 8 0 AA 1.0000 Guess vectors transform as symmetry 2. ----------------------------------------------------------------------- @SETMET-I, VPROP property integrals are used. @SETMET-I, A total of 1 final states will be studied. Summary of active alpha molecular orbitals: ------------------------------------------------------------------------------ Orbital Symm. Eigenvalue ------------------------------------------------------------------------------ 1 1 -11.3085 1.733 0.085 0.032 0.300 0.000 0.000 2 1 -1.0026 1.959 0.939 0.814 -0.244 0.000 0.000 3 1 -0.5877 5.082 1.076 0.560 -1.247 0.000 0.000 4 2 -0.3797 2.108 0.896 2.559 0.176 0.000 0.000 5 3 -11.3072 1.733 0.085 0.032 0.300 0.000 0.000 6 3 -0.7668 5.626 1.220 0.702 -1.413 0.000 0.000 7 3 -0.4156 2.615 2.599 0.898 1.177 0.000 0.000 8 1 0.0270 5.118 3.017 1.010 1.569 0.000 0.000 9 1 0.3383 5.243 8.164 2.109 -0.051 0.000 0.000 10 1 0.4169 12.402 2.396 2.103 -0.608 0.000 0.000 11 1 0.5385 5.821 5.844 2.141 1.936 0.000 0.000 12 1 0.7489 3.855 1.553 3.222 0.125 0.000 0.000 13 1 1.2347 7.223 4.080 0.994 -3.424 0.000 0.000 14 1 1.4648 6.309 2.215 0.805 -1.618 0.000 0.000 15 1 1.7920 3.933 1.755 1.185 -0.790 0.000 0.000 16 1 2.1253 4.624 1.646 0.643 -0.515 0.000 0.000 17 1 2.4132 6.057 1.999 0.398 -2.263 0.000 0.000 18 1 2.9584 4.715 2.011 0.475 -1.089 0.000 0.000 19 1 23.8024 1.787 0.146 0.098 0.283 0.000 0.000 20 2 0.4798 3.209 2.228 6.617 0.200 0.000 0.000 21 2 1.2849 5.091 1.249 1.216 -1.731 0.000 0.000 22 2 1.5743 3.346 1.133 1.130 0.139 0.000 0.000 23 2 2.2157 4.249 1.618 1.202 -1.379 0.000 0.000 24 3 0.2576 16.155 3.310 2.527 0.934 0.000 0.000 25 3 0.3678 9.868 3.932 1.907 -1.508 0.000 0.000 26 3 0.4613 2.276 7.268 2.933 -0.008 0.000 0.000 27 3 0.7339 3.365 1.084 0.811 0.151 0.000 0.000 28 3 1.0540 7.252 2.583 2.298 -0.426 0.000 0.000 29 3 1.1702 7.323 3.533 1.295 -1.914 0.000 0.000 30 3 1.4802 5.498 1.804 0.897 -0.919 0.000 0.000 31 3 1.8561 5.736 1.987 0.536 -1.805 0.000 0.000 32 3 2.1144 5.619 2.304 0.899 -1.932 0.000 0.000 33 3 2.5617 4.086 1.125 0.521 0.017 0.000 0.000 34 3 2.8988 5.530 2.029 0.539 -2.206 0.000 0.000 35 3 24.1400 1.828 0.148 0.085 0.301 0.000 0.000 36 4 0.1266 4.773 1.307 3.549 0.531 0.000 0.000 37 4 0.5814 5.815 1.781 5.013 0.785 0.000 0.000 38 4 1.3088 4.302 1.602 1.197 -1.255 0.000 0.000 39 4 1.9007 4.820 1.698 1.379 -1.638 0.000 0.000 40 4 2.3405 3.660 0.756 1.169 0.121 0.000 0.000 ------------------------------------------------------------------------------ @DOEOMEE-I, Excitation energies computed by the EOMEE-CC2/CC2-LR method. @DOEOMEE-I, right-hand eigenvectors will be computed. Beginning symmetry block 2. 1 roots requested. @DOEOMEE-I, Matrix dimension for diagonalization: 11973 ________________________________________________________________________ Subspace Eigenvalue Iteration Dimension (a.u.) (eV) Overlap Residual ________________________________________________________________________ @NEWGES-I, Using user-supplied guess. newges 1 1 0.2101654D+00 0.5718937D+01 .000000D+00 .223695D+00 2 2 0.1423542D+00 0.3873686D+01 .973641D+00 .664173D-01 3 3 0.1404059D+00 0.3820670D+01 .998693D+00 .210017D-01 4 4 0.1401316D+00 0.3813205D+01 .999765D+00 .432624D-02 L-O-C-K-I-N-G O-N R-O-O-T 5 5 0.1401493D+00 0.3813688D+01 .999990D+00 .138449D-02 6 6 0.1401406D+00 0.3813450D+01 .999998D+00 .427317D-03 7 7 0.1401388D+00 0.3813401D+01 .100000D+01 .100059D-03 8 8 0.1401388D+00 0.3813402D+01 .100000D+01 .338594D-04 9 9 0.1401388D+00 0.3813400D+01 .100000D+01 .821468D-05 10 10 0.1401388D+00 0.3813400D+01 .100000D+01 .246135D-05 11 11 0.1401388D+00 0.3813400D+01 .100000D+01 .659088D-06 12 12 0.1401388D+00 0.3813400D+01 .100000D+01 .119984D-06 13 13 0.1401388D+00 0.3813400D+01 .100000D+01 .230561D-07 14 14 0.1401388D+00 0.3813400D+01 .100000D+01 .435242D-08 15 15 0.1401388D+00 0.3813400D+01 .100000D+01 .108404D-08 16 16 0.1401388D+00 0.3813400D+01 .100000D+01 .244235D-09 17 17 0.1401388D+00 0.3813400D+01 .100000D+01 .697682D-10 Converged eigenvalue: 0.140138776638933 a.u. Total EOMEE-CC2 electronic energy -76.923867103977148 a.u. 4 0 8 0 0.6878500828 AA 4 0 11 0 -0.0848244151 AA 7 0 36 0 -0.0613978109 AA 4 0 12 0 0.0288456004 AA 4 0 10 0 0.0230120478 AA 7 4 8 27 0.0215747347 ABAB 4 7 27 8 0.0215747347 ABAB 7 4 8 26 -0.0194018531 ABAB 4 7 26 8 -0.0194018531 ABAB 4 4 36 26 -0.0183993868 ABAB 4 4 26 36 -0.0183993868 ABAB 7 4 8 30 -0.0182215583 ABAB 4 7 30 8 -0.0182215583 ABAB 7 0 37 0 -0.0157399948 AA 4 4 20 11 0.0155674663 ABAB 4 4 11 20 0.0155674663 ABAB 7 4 8 29 0.0154183482 ABAB 4 7 29 8 0.0154183482 ABAB 4 4 22 8 -0.0152644720 ABAB 4 4 8 22 -0.0152644720 ABAB 4 4 36 27 0.0145994581 ABAB 4 4 27 36 0.0145994581 ABAB 6 2 36 8 0.0142687292 ABAB 2 6 8 36 0.0142687292 ABAB 7 4 26 11 0.0135877738 ABAB 4 7 11 26 0.0135877738 ABAB 7 4 8 25 -0.0134936072 ABAB 4 7 25 8 -0.0134936072 ABAB 4 2 12 8 -0.0129410065 ABAB 2 4 8 12 -0.0129410065 ABAB Eigenvector is saved on CCRE_2_1 @RNORM-I, Processing right-hand wavefunction. lenc2ab 11934 18 1 0.1401388D+00 0.3813400D+01 .000000D+00 .334435D-01 19 2 0.1401388D+00 0.3813400D+01 .999681D+00 .183400D-01 20 3 0.1401388D+00 0.3813400D+01 .999988D+00 .626094D-02 21 4 0.1401388D+00 0.3813400D+01 .999998D+00 .172261D-02 22 5 0.1401388D+00 0.3813400D+01 .999998D+00 .366871D-03 23 6 0.1401388D+00 0.3813400D+01 .100000D+01 .154255D-03 24 7 0.1401388D+00 0.3813400D+01 .100000D+01 .303027D-04 25 8 0.1401388D+00 0.3813400D+01 .100000D+01 .775625D-05 26 9 0.1401388D+00 0.3813400D+01 .100000D+01 .277555D-05 27 10 0.1401388D+00 0.3813400D+01 .100000D+01 .651854D-06 28 11 0.1401388D+00 0.3813400D+01 .100000D+01 .890036D-07 29 12 0.1401388D+00 0.3813400D+01 .100000D+01 .233097D-07 30 13 0.1401388D+00 0.3813400D+01 .100000D+01 .527626D-08 31 14 0.1401388D+00 0.3813400D+01 .100000D+01 .110089D-08 32 15 0.1401388D+00 0.3813400D+01 .100000D+01 .250428D-09 33 16 0.1401388D+00 0.3813400D+01 .100000D+01 .726015D-10 Converged eigenvalue: 0.140138776638960 a.u. Total EOMEE-CC2 electronic energy -76.923867103977112 a.u. 4 0 8 0 0.6885584309 AA 4 0 11 0 -0.0728174812 AA 7 0 36 0 -0.0692324027 AA 4 0 12 0 0.0240832535 AA 7 4 8 27 0.0211823740 ABAB 4 7 27 8 0.0211823740 ABAB 7 4 8 26 -0.0202254904 ABAB 4 7 26 8 -0.0202254904 ABAB 4 4 36 26 -0.0198507386 ABAB 4 4 26 36 -0.0198507386 ABAB 4 0 10 0 0.0197166823 AA 7 4 8 30 -0.0177992923 ABAB 4 7 30 8 -0.0177992923 ABAB 7 0 37 0 -0.0169693722 AA 4 4 20 11 0.0164938128 ABAB 4 4 11 20 0.0164938128 ABAB 7 4 8 29 0.0149810791 ABAB 4 7 29 8 0.0149810791 ABAB 6 0 36 0 -0.0146682095 AA 4 4 22 8 -0.0145610630 ABAB 4 4 8 22 -0.0145610630 ABAB 7 4 26 11 0.0145041430 ABAB 4 7 11 26 0.0145041430 ABAB 6 2 36 8 0.0142968490 ABAB 2 6 8 36 0.0142968490 ABAB 7 4 8 25 -0.0138501291 ABAB 4 7 25 8 -0.0138501291 ABAB 4 4 36 27 0.0137372136 ABAB 4 4 27 36 0.0137372136 ABAB 4 2 12 8 -0.0133926884 ABAB Eigenvector is saved on CCLE_2_1 lenc2ab 11934 <0|PSI> = 0.0000000 = 0.9699458 = 0.0300542 1.00000000000000 should be one One-density contributions to E = 0.470186067530719 Sum of reference state and one-density contributions to E = -76.2577174409706 @CALCXI-I, Norm of xi amplitudes: 1.3893433171. @CLCZETA2-I, Using DIIS algorithm to solve ZETA equations. Convergence criterion : .10000D-09. Maximum subspace dimension : 5. Maximum number of iterations : 50. ----------------------------------------------------------------------- R E S I D U A L ----------------------------------------------------------------------- Subspace Current DIIS Iteration Dimension Iterate Extrapolant ----------------------------------------------------------------------- RMS Max RMS Max ----------------------------------------------------------------------- 1 1 0.4516654E-010.9497799E-02 0.4516654E-010.9497799E-02 2 2 0.1495547E-010.2585750E-02 0.1475081E-010.2524303E-02 3 3 0.5625915E-020.1162013E-02 0.3014919E-020.8772215E-03 4 4 0.1839797E-020.4999973E-03 0.1151557E-020.2339348E-03 5 5 0.5280822E-030.1524068E-03 0.2688808E-030.1125046E-03 6 5 0.1671944E-030.2422239E-04 0.1113883E-030.2549521E-04 7 5 0.5940515E-040.1378887E-04 0.2344229E-040.9861143E-05 8 5 0.1646796E-040.2929124E-05 0.1093379E-040.2897837E-05 9 5 0.6656665E-050.1324566E-05 0.2310212E-050.8544084E-06 10 5 0.1580048E-050.3662665E-06 0.9345931E-060.1550003E-06 11 5 0.4163478E-060.8418975E-07 0.2006331E-060.5270635E-07 12 5 0.1001912E-060.1788222E-07 0.5576252E-070.1131019E-07 13 5 0.2852064E-070.3693149E-08 0.1796638E-070.1979349E-08 14 5 0.8233382E-080.1053404E-08 0.3030235E-080.9175190E-09 15 5 0.1486581E-080.2742434E-09 0.1041674E-080.1534225E-09 16 5 0.4975277E-090.8872317E-10 0.2709399E-090.4649515E-10 @CLCZETA2-I, Zeta equations have converged. Most recent DIIS extrapolant used as solution vector. ----------------------------------------------------------------------- norm of zeta amplitudes 0.210077042120819 One-density contributions to E = 0.677570283764140 Sum of reference state and one-density contributions to E = -76.0503332247372 ------------------------------------------------------------------------ Excited state properties ------------------------------------------------------------------------ Dipole moment 0.000000000000 0.000000000000 0.000000000000 Second moment of charge distribution : XX : 43.890791 YY : 15.002465 ZZ : 9.239438 XY : 0.000000 YZ : 0.000000 YZ : 0.000000 Spherical average : 22.710898 ------------------------------------------------------------------------ Response Excited state properties ------------------------------------------------------------------------ Dipole moment 0.000000000000 0.000000000000 0.000000000000 Second moment of charge distribution : XX : 43.829218 YY : 14.912731 ZZ : 9.159382 XY : 0.000000 YZ : 0.000000 YZ : 0.000000 Spherical average : 22.633777 Total one-electron energy 0.6775702838 a.u. in tpdaibj out of tpdaibj @CHECKOUT-I, Total execution time : 1.0700 seconds. in runit xvee 0 GETMEM: Allocated 24 MB of memory in. EOM-CC2 density and intermediates are calculated. The iterative expansion of D(ai) converged after 13 iterations. ---------------------------------------------------------------------- Natural orbital occupation numbers ---------------------------------------------------------------------- 1.99951 1.99950 1.97924 1.97191 1.96066 1.93628 0.99622 0.98446 0.03754 0.02459 0.01662 0.01592 0.01296 0.01014 0.00767 0.00743 0.00619 0.00511 0.00453 0.00362 0.00342 0.00249 0.00242 0.00179 0.00178 0.00120 0.00104 0.00102 0.00064 0.00061 0.00057 0.00053 0.00052 0.00047 0.00041 0.00031 0.00028 0.00016 0.00015 0.00009 Trace of density matrix : 14.0000000000. ---------------------------------------------------------------------- Density calculation successfully completed. @CHECKOUT-I, Total execution time : 0.1300 seconds. in runit xdens 0 GETMEM: Allocated 24 MB of memory in. CC2 MO gammas will be sorted to Mulliken order. @CHECKOUT-I, Total execution time : 0.0500 seconds. in runit xanti 0 GETMEM: Allocated 24 MB of memory in. CC2 MO gammas will be transformed to the AO basis. @CHECKOUT-I, Total execution time : 0.0400 seconds. in runit xbcktrn 0 GETMEM: Allocated 24 MB of memory in. One- and two-electron integral derivatives are calculated for RHF-CC/MBPT gradients and dipole moments. Spherical gaussians are used. 2 types of atoms 2 symmetry operations Reflection in the XY-plane Rotation about the Z-axis 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 1 CGTO's of s type 1 CGTO's of p type 1 CGTO's of d type Atomic type number 2 -------------------- 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 coordinates ------------------------------------ 0 1 2 3 C #1 x 1 0 7 0 C #1 y 2 0 8 0 C #1 z 0 5 0 11 H #2 x 3 0 9 0 H #2 y 4 0 10 0 H #2 z 0 6 0 12 Cartesian Coordinates --------------------- Total number of coordinates: 12 1 C #1 1 x 1.3039502925 2 y 0.2298771637 3 z 0.0000000000 4 C #1 2 x -1.3039502925 5 y -0.2298771637 6 z 0.0000000000 7 H #2 1 x 2.6699716646 8 y -1.3367380722 9 z 0.0000000000 10 H #2 2 x -2.6699716646 11 y 1.3367380722 12 z 0.0000000000 Symmetry Coordinates -------------------- Number of coordinates in each symmetry: 4 2 4 2 Symmetry 1 1 C #1 x 1 - 4 2 C #1 y 2 - 5 3 H #2 x 7 - 10 4 H #2 y 8 - 11 Symmetry 2 5 C #1 z 3 + 6 6 H #2 z 9 + 12 Symmetry 3 7 C #1 x 1 + 4 8 C #1 y 2 + 5 9 H #2 x 7 + 10 10 H #2 y 8 + 11 Symmetry 4 11 C #1 z 3 - 6 12 H #2 z 9 - 12 Symmmetry Orbitals ------------------ Number of orbitals in each symmetry: 16 5 16 5 Symmetry 1 1 C #1 s 1 + 2 2 C #1 s 3 + 4 3 C #1 s 5 + 6 4 C #1 s 7 + 8 5 C #1 x 9 - 10 6 C #1 x 11 - 12 7 C #1 y 13 - 14 8 C #1 y 15 - 16 9 C #1 xx 21 + 22 10 C #1 xy 23 + 24 11 C #1 yy 27 + 28 12 C #1 zz 31 + 32 13 H #2 s 33 + 34 14 H #2 s 35 + 36 15 H #2 x 37 - 38 16 H #2 y 39 - 40 Symmetry 2 17 C #1 z 17 + 18 18 C #1 z 19 + 20 19 C #1 xz 25 - 26 20 C #1 yz 29 - 30 21 H #2 z 41 + 42 Symmetry 3 22 C #1 s 1 - 2 23 C #1 s 3 - 4 24 C #1 s 5 - 6 25 C #1 s 7 - 8 26 C #1 x 9 + 10 27 C #1 x 11 + 12 28 C #1 y 13 + 14 29 C #1 y 15 + 16 30 C #1 xx 21 - 22 31 C #1 xy 23 - 24 32 C #1 yy 27 - 28 33 C #1 zz 31 - 32 34 H #2 s 33 - 34 35 H #2 s 35 - 36 36 H #2 x 37 + 38 37 H #2 y 39 + 40 Symmetry 4 38 C #1 z 17 - 18 39 C #1 z 19 - 20 40 C #1 xz 25 + 26 41 C #1 yz 29 + 30 42 H #2 z 41 - 42 Translational redundant coordinates are : ----------------------------------------- perturbation 1 in 3 (x-translation) perturbation number: 7 perturbation 2 in 3 (y-translation) perturbation number: 8 perturbation 1 in 2 (z-translation) perturbation number: 5 relation for x-direction : 1 = - ( 3 ) relation for y-direction : 2 = - ( 4 ) relation for z-direction : 1 = - ( 2 ) 4 2 4 2 Translational invariance is used. Nuclear repulsion gradient -------------------------- C #1 x -8.9652939699 C #1 y -3.6868638487 H #2 x -2.5549011829 H #2 y 2.3078164489 C #1 1 -4.4826469850 -1.8434319243 0.0000000000 C #1 2 4.4826469850 1.8434319243 0.0000000000 H #2 1 -1.2774505914 1.1539082245 0.0000000000 H #2 2 1.2774505914 -1.1539082245 0.0000000000 Kinetic energy integral gradient -------------------------------- C #1 x -0.7596267221 C #1 y -0.8416740025 H #2 x -0.5685524527 H #2 y 0.6099548160 C #1 1 -0.3798133610 -0.4208370013 0.0000000000 C #1 2 0.3798133610 0.4208370013 0.0000000000 H #2 1 -0.2842762263 0.3049774080 0.0000000000 H #2 2 0.2842762263 -0.3049774080 0.0000000000 Nuclear attraction integral gradient ------------------------------------ C #1 x 20.2670387651 C #1 y 10.3841823608 H #2 x 6.7623735961 H #2 y -6.5277860333 C #1 1 10.1335193826 5.1920911804 0.0000000000 C #1 2 -10.1335193826 -5.1920911804 0.0000000000 H #2 1 3.3811867980 -3.2638930166 0.0000000000 H #2 2 -3.3811867980 3.2638930166 0.0000000000 Reorthonormalization gradient ----------------------------- C #1 x -0.3315954940 C #1 y -0.5311123620 H #2 x -0.2974802028 H #2 y 0.3612220431 C #1 1 -0.1657977470 -0.2655561810 0.0000000000 C #1 2 0.1657977470 0.2655561810 0.0000000000 H #2 1 -0.1487401014 0.1806110216 0.0000000000 H #2 2 0.1487401014 -0.1806110216 0.0000000000 Electronic contributions to dipole moment ----------------------------------------- All components zero by symmetry Conversion factor used: 1 Debye = 2.54177000 a.u. Evaluation of 1e integral derivatives required 0.03 seconds. Sort of Gammas required for CC/MBPT gradients. Sort performed in core. Sort of Gammas required 0.03 seconds. Two-electron integral gradient ------------------------------ C #1 x -10.2091988314 C #1 y -5.3297311370 H #2 x -3.3432171368 H #2 y 3.2523356143 C #1 1 -5.1045994157 -2.6648655685 0.0000000000 C #1 2 5.1045994157 2.6648655685 0.0000000000 H #2 1 -1.6716085684 1.6261678072 0.0000000000 H #2 2 1.6716085684 -1.6261678072 0.0000000000 Evaluation of 2e integral derivatives required 0.63 seconds. Molecular gradient ------------------ C #1 x 0.0013237478 C #1 y -0.0051989894 H #2 x -0.0017773791 H #2 y 0.0035428891 C #1 1 0.0006618739 -0.0025994947 0.0000000000 C #1 2 -0.0006618739 0.0025994947 0.0000000000 H #2 1 -0.0008886896 0.0017714445 0.0000000000 H #2 2 0.0008886896 -0.0017714445 0.0000000000 Molecular gradient norm 0.667E-02 Total dipole moment ------------------- All components zero by symmetry Conversion factor used: 1 Debye = 2.54177000 a.u. cpu in psphcrt 9.99999046325684D-003 cpu in intexp 5.00000417232513D-002 cpu in dfock 0.00000000000000D+000 cpu in drsym2 0.00000000000000D+000 cpu in dplunk 0.00000000000000D+000 @CHECKOUT-I, Total execution time : 0.6600 seconds. in runit xvdint 0 @GTFLGS-W, Keyword ZETA_CONV not known and is ignored. JODA beginning optimization cycle # 3. Retrieving information from last optimization cycle. Internal coordinate forces and energy gradients (atomic units): R dV/dR R dV/dR R dV/dR [RCC ] 2.64812 -0.0003671 [RCH ] 2.07853 -0.0019192 [A ] 2.11340 0.0010276 [RCH ] 2.07853 -0.0019192 [A ] 2.11340 0.0010276 [D180 ] 3.14159 0.0000000 Hessian from cycle 2 read. BFGS update using last two gradients and previous step. Optimization cycle 3. Updating structure with Newton-Raphson step. @EFOL-I, Current internal coordinate Hessian written to FCMINT. There are 3 independent internal coordinates which will be optimized. Hessian matrix in totally symmetric symmetry coordinates: RCC RCH A RCC 0.725743 -0.256799 0.115609 RCH -0.256799 0.795274 0.079036 A 0.115609 0.079036 0.225940 The eigenvectors of the Hessian matrix: 1 2 3 RCC 0.301418 0.686018 0.662214 RCH 0.239556 0.617752 -0.748996 A -0.922908 0.384398 0.021862 The eigenvalues of the Hessian matrix: 0.16767 0.55928 1.02001 Gradients along Hessian eigenvectors: -0.00210 -0.00137 0.00182 There are 0 negative eigenvalues. Summary of Optimization Cycle: The maximum unscaled step is: 0.00961. Scale factor set to: 1.00000. Forces are in hartree/bohr and hartree/radian. Parameter values are in Angstroms and degrees. -------------------------------------------------------------------------- Parameter dV/dR Step Rold Rnew -------------------------------------------------------------------------- RCC -0.0003671336 0.0022631282 1.4013224606 1.4035855887 RCH -0.0019192102 0.0021905045 1.0999118430 1.1021023475 A 0.0010275965 -0.4322099783 121.0889282769 120.6567182987 -------------------------------------------------------------------------- Minimum force: 0.000367134 / RMS force: 0.001274638 Updating structure... Rotational constants (in cm-1): 1.0003838037 1.0899419905 12.1748815352 Rotational constants (in MHz): 29990.7561484156 32675.6434188634 364993.8172652853 ---------------------------------------------------------------- Z-matrix Atomic Coordinates (in bohr) Symbol Number X Y Z ---------------------------------------------------------------- C 6 1.30592926 0.23096709 0.00000000 C 6 -1.30592926 -0.23096709 0.00000000 H 1 2.66366026 -1.34830153 0.00000000 H 1 -2.66366026 1.34830153 0.00000000 ---------------------------------------------------------------- Interatomic distance matrix (Angstroms) C C H H [ 1] [ 2] [ 3] [ 4] C [ 1] 0.00000 C [ 2] 1.40359 0.00000 H [ 3] 1.10210 2.18224 0.00000 H [ 4] 2.18224 1.10210 3.15968 0.00000 Rotational constants (in cm-1): 12.1748815352 1.0899419905 1.0003838037 Rotational constants (in MHz): 364993.8172652849 32675.6434188634 29990.7561484156 @GTFLGS-W, Keyword ZETA_CONV not known and is ignored. There are 40 basis functions. in runit xjoda 0 Serial version of molecule started ------------------------------------------------------------------- input from MOL file ------------------------------------------------------------------- INTGRL 1 0 1 0 0 0 0 0 0 *** ACES2 Program System (Release V0.1) *** Acetylene, CCSD/DZP excited-state geometry optimization 2 2 Z XY 0.10E-08 0 0 9999.00 3.00 6.00000000 1 3 1 1 1 C #1 1.305929264094 0.230967088148 0.000000000000 9 4 4232.6098633000 0.0020290000 0.0000000000 0.000000000 0.0000000000 634.8820190000 0.0155350000 0.0000000000 0.000000000 0.0000000000 146.0970001000 0.0754110000 0.0000000000 0.000000000 0.0000000000 42.4973984000 0.2571210000 0.0000000000 0.000000000 0.0000000000 14.1892004000 0.5965550000 0.0000000000 0.000000000 0.0000000000 1.9665999000 0.2425170000 0.0000000000 0.000000000 0.0000000000 5.1476998000 0.0000000000 1.0000000000 0.000000000 0.0000000000 0.4962000000 0.0000000000 0.0000000000 1.000000000 0.0000000000 0.1533000000 0.0000000000 0.0000000000 0.000000000 1.0000000000 5 2 18.1557007000 0.0185340000 0.0000000000 3.9863999000 0.1154420000 0.0000000000 1.1429000000 0.3862060000 0.0000000000 0.3594000000 0.6400890000 0.0000000000 0.1146000000 0.0000000000 1.0000000000 1 1 0.6540000000 1.0000000000 1.00000000 1 2 1 1 H #2 2.663660257196 -1.348301525528 0.000000000000 4 2 19.2406000000 0.0328280000 0.0000000000 2.8992000000 0.2312080000 0.0000000000 0.6534000000 0.8172380000 0.0000000000 0.1776000000 0.0000000000 1.0000000000 1 1 0.7000000000 1.0000000000 FINISH ------------------------------------------------------------------- One- and two-electron integrals over symmetry-adapted AOs are calculated. Spherical harmonics are used. Integrals less than 0.10E-13 are neglected. Nuclear repulsion energy : 22.4118642041 a.u. required memory for a1 array 4030356 words required memory for a2 array 2092470 words GETMEM: Allocated 30 MB of memory in. @MOLECU-I, One electron integrals required 0.02000 seconds. @TWOEL-I, 14760 integrals of symmetry type I I I I @TWOEL-I, 37150 integrals of symmetry type I J I J @TWOEL-I, 21825 integrals of symmetry type I I J J @TWOEL-I, 16875 integrals of symmetry type I J K L @TWOEL-I, Total number of 2-e integrals 90610. @MOLECU-I, Two electron integrals required 0.32000 seconds. @CHECKOUT-I, Total execution time : 0.3400 seconds. in runit xvmol 0 GETMEM: Allocated 24 MB of memory in. @CHECKOUT-I, Total execution time : 0.0100 seconds. in runit xvmol2ja 0 scf called There are 40 functions in the AO basis. There are 4 irreducible representations. Irrep # of functions 1 15 2 5 3 15 4 5 Parameters for SCF calculation: SCF reference function: RHF Maximum number of iterations: 150 Full symmetry point group: C2h Computational point group: C2h Initial density matrix: MOREAD SCF convergence tolerance: 10**(-10) DIIS convergence acceleration: ON Latest start for DIIS: 8 DIIS order: 6 Alpha population by irrep: 3 1 3 0 Beta population by irrep: 3 1 3 0 Memory information: 123813 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. norm,i 1 2.00011821031604 norm,i 2 2.00000002735487 norm,i 3 2.34913975229026 norm,i 4 3.16637425345676 norm,i 5 2.66359524755179 norm,i 6 1.70835424476782 norm,i 7 1.69054612029538 norm,i 8 0.696212840444776 norm,i 9 26.9591982826659 norm,i 10 1.40307962208085 norm,i 11 8.85674600330824 norm,i 12 2.00001167845138 norm,i 13 2.08435244582962 norm,i 14 2.00014371435734 norm,i 15 2.00003115701844 norm,i 16 1.99988178968396 norm,i 17 1.02976825001241 norm,i 18 3.30378715955522 norm,i 19 2.59692037791915 norm,i 20 -1.29622627240931 norm,i 21 -0.158457809224818 norm,i 22 -8.42760072415008D-003 norm,i 23 2.34913975229026 norm,i 24 -2.22383706137448D-002 norm,i 25 1.70835424476782 norm,i 26 -0.927883540698108 norm,i 27 -1.58792985793890D-002 norm,i 28 -9.50438680320145D-002 norm,i 29 0.148227237469651 norm,i 30 -0.265761822767236 norm,i 31 0.153729738632498 norm,i 32 8.42760072415008D-003 norm,i 33 0.00000000000000D+000 norm,i 34 0.00000000000000D+000 norm,i 35 0.00000000000000D+000 norm,i 36 0.00000000000000D+000 norm,i 37 0.00000000000000D+000 norm,i 38 0.00000000000000D+000 norm,i 39 0.00000000000000D+000 norm,i 40 0.00000000000000D+000 -------------------------------------------------------------------- Iteration Total Energy Largest Density Difference -------------------------------------------------------------------- processed 14760 ao basis integrals from 25 buffers. processed 21825 ao basis integrals from 37 buffers. processed 37150 ao basis integrals from 62 buffers. 0 -76.7209045066 0.0000000000D+00 current occupation vector 3 1 3 0 3 1 3 0 processed 14760 ao basis integrals from 25 buffers. processed 21825 ao basis integrals from 37 buffers. processed 37150 ao basis integrals from 62 buffers. 1 -76.7261242114 0.1382646863D-02 largest error matrix element: 0.9732798385D-03 norm of error vector: 0.3452888119D-02 current occupation vector 3 1 3 0 3 1 3 0 processed 14760 ao basis integrals from 25 buffers. processed 21825 ao basis integrals from 37 buffers. processed 37150 ao basis integrals from 62 buffers. 2 -76.7261268304 0.7292896100D-03 largest error matrix element: -0.2515042185D-03 norm of error vector: 0.1321843200D-02 current occupation vector 3 1 3 0 3 1 3 0 processed 14760 ao basis integrals from 25 buffers. processed 21825 ao basis integrals from 37 buffers. processed 37150 ao basis integrals from 62 buffers. 3 -76.7261271418 0.2051157865D-03 largest error matrix element: -0.1442384347D-03 norm of error vector: 0.4070576231D-03 current occupation vector 3 1 3 0 3 1 3 0 processed 14760 ao basis integrals from 25 buffers. processed 21825 ao basis integrals from 37 buffers. processed 37150 ao basis integrals from 62 buffers. 4 -76.7261272301 0.1397950684D-03 largest error matrix element: 0.5939778861D-04 norm of error vector: 0.1396207100D-03 current occupation vector 3 1 3 0 3 1 3 0 sum over diagonal and offdiagdiagonal of C(T)*S*C for irrep 1 -4.32986979603811D-014 5.64476755323195D-014 reorthoganalization of MOs is carried out sum over diagonal and offdiagdiagonal of C(T)*S*C for irrep 1 -2.22044604925031D-016 1.68044287951852D-015 sum over diagonal and offdiagdiagonal of C(T)*S*C for irrep 2 -3.44169137633799D-015 1.17928215021039D-015 reorthoganalization of MOs is carried out sum over diagonal and offdiagdiagonal of C(T)*S*C for irrep 2 1.11022302462516D-016 5.27093674120656D-016 sum over diagonal and offdiagdiagonal of C(T)*S*C for irrep 3 -1.67643676718399D-014 1.64647327673205D-014 reorthoganalization of MOs is carried out sum over diagonal and offdiagdiagonal of C(T)*S*C for irrep 3 1.11022302462516D-016 -1.99168452901749D-015 sum over diagonal and offdiagdiagonal of C(T)*S*C for irrep 4 -6.66133814775094D-016 -5.67755411344260D-016 reorthoganalization of MOs is carried out sum over diagonal and offdiagdiagonal of C(T)*S*C for irrep 4 -1.11022302462516D-016 -5.77861493786849D-017 processed 14760 ao basis integrals from 25 buffers. processed 21825 ao basis integrals from 37 buffers. processed 37150 ao basis integrals from 62 buffers. 5 -76.7261272442 0.7870469384D-04 largest error matrix element: 0.1558312178D-04 norm of error vector: 0.3830538214D-04 current occupation vector 3 1 3 0 3 1 3 0 processed 14760 ao basis integrals from 25 buffers. processed 21825 ao basis integrals from 37 buffers. processed 37150 ao basis integrals from 62 buffers. 6 -76.7261272453 0.1544094282D-04 largest error matrix element: 0.1792157183D-05 norm of error vector: 0.6368796292D-05 current occupation vector 3 1 3 0 3 1 3 0 processed 14760 ao basis integrals from 25 buffers. processed 21825 ao basis integrals from 37 buffers. processed 37150 ao basis integrals from 62 buffers. 7 -76.7261272453 0.4061764047D-05 largest error matrix element: -0.2623773620D-06 norm of error vector: 0.9637382327D-06 current occupation vector 3 1 3 0 3 1 3 0 processed 14760 ao basis integrals from 25 buffers. processed 21825 ao basis integrals from 37 buffers. processed 37150 ao basis integrals from 62 buffers. 8 -76.7261272453 0.8000128619D-06 largest error matrix element: -0.3373248183D-07 norm of error vector: 0.1267320333D-06 current occupation vector 3 1 3 0 3 1 3 0 processed 14760 ao basis integrals from 25 buffers. processed 21825 ao basis integrals from 37 buffers. processed 37150 ao basis integrals from 62 buffers. 9 -76.7261272453 0.3845785385D-07 largest error matrix element: -0.5746393108D-08 norm of error vector: 0.1760482369D-07 current occupation vector 3 1 3 0 3 1 3 0 sum over diagonal and offdiagdiagonal of C(T)*S*C for irrep 1 -4.15223411209809D-014 6.23519789778881D-014 reorthoganalization of MOs is carried out sum over diagonal and offdiagdiagonal of C(T)*S*C for irrep 1 9.99200722162641D-016 -1.03208293723947D-015 sum over diagonal and offdiagdiagonal of C(T)*S*C for irrep 2 -2.33146835171283D-015 2.10382655307234D-016 reorthoganalization of MOs is carried out sum over diagonal and offdiagdiagonal of C(T)*S*C for irrep 2 -7.77156117237610D-016 -1.75493262330711D-016 sum over diagonal and offdiagdiagonal of C(T)*S*C for irrep 3 -1.82076576038526D-014 1.67919313720298D-014 reorthoganalization of MOs is carried out sum over diagonal and offdiagdiagonal of C(T)*S*C for irrep 3 -4.44089209850063D-016 -9.90296189689192D-016 sum over diagonal and offdiagdiagonal of C(T)*S*C for irrep 4 -1.66533453693773D-015 -1.05835209012895D-015 reorthoganalization of MOs is carried out sum over diagonal and offdiagdiagonal of C(T)*S*C for irrep 4 -7.77156117237610D-016 -1.60286426889095D-017 processed 14760 ao basis integrals from 25 buffers. processed 21825 ao basis integrals from 37 buffers. processed 37150 ao basis integrals from 62 buffers. 10 -76.7261272453 0.9507749310D-08 largest error matrix element: -0.1421296137D-08 norm of error vector: 0.2979918371D-08 current occupation vector 3 1 3 0 3 1 3 0 processed 14760 ao basis integrals from 25 buffers. processed 21825 ao basis integrals from 37 buffers. processed 37150 ao basis integrals from 62 buffers. 11 -76.7261272453 0.1344596379D-08 largest error matrix element: -0.1533075513D-09 norm of error vector: 0.6285452245D-09 current occupation vector 3 1 3 0 3 1 3 0 processed 14760 ao basis integrals from 25 buffers. processed 21825 ao basis integrals from 37 buffers. processed 37150 ao basis integrals from 62 buffers. 12 -76.7261272453 0.1400758953D-09 largest error matrix element: -0.6143975116D-10 norm of error vector: 0.1453632931D-09 current occupation vector 3 1 3 0 3 1 3 0 SCF has converged. processed 14760 ao basis integrals from 25 buffers. processed 21825 ao basis integrals from 37 buffers. processed 37150 ao basis integrals from 62 buffers. E(SCF)= -76.7261272453 0.5335054620D-10 Eigenvector printing suppressed. @PUTMOS-I, Writing converged MOs to NEWMOS. @PUTMOS-I, Symmetry 1 Full 3 Partial 3 @PUTMOS-I, Symmetry 2 Full 1 Partial 1 @PUTMOS-I, Symmetry 3 Full 3 Partial 3 @PUTMOS-I, Symmetry 4 Full 1 Partial 1 @PUTMOS-I, NEWMOS already exists and will be deleted. @PRJDEN-I, Analyzing reference function density. Trace of projected alpha density matrix = 1.000000000 Alpha part of wavefunction is symmetric. ORBITAL EIGENVALUES (ALPHA) (1H = 27.2116080 eV) MO # E(hartree) E(eV) FULLSYM COMPSYM ---- -------------------- -------------------- ------- --------- 1 1 -11.3090983982 -307.7387524442 Ag Ag (1) 2 21 -11.3079014270 -307.7061809328 Bu Bu (3) 3 2 -1.0020933485 -27.2685713778 Ag Ag (1) 4 22 -0.7659793916 -20.8435309397 Bu Bu (3) 5 3 -0.5860003675 -15.9460122878 Ag Ag (1) 6 23 -0.4159746076 -11.3193379601 Bu Bu (3) 7 16 -0.3793780574 -10.3234869830 Au Au (2) +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ 8 4 0.0256502548 0.6979846785 Ag Ag (1) 9 36 0.1260523672 3.4300876033 Bg Bg (4) 10 24 0.2576565282 7.0112484432 Bu Bu (3) 11 5 0.3361167562 9.1462774127 Ag Ag (1) 12 25 0.3671128667 9.9897314197 Bu Bu (3) 13 6 0.4173644450 11.3571576698 Ag Ag (1) 14 26 0.4614091927 12.5556860781 Bu Bu (3) 15 17 0.4799836727 13.0611275472 Au Au (2) 16 7 0.5379665219 14.6389341103 Ag Ag (1) 17 37 0.5810637009 15.8116776532 Bg Bg (4) 18 27 0.7326097548 19.9354894633 Bu Bu (3) 19 8 0.7496647085 20.3995821800 Ag Ag (1) 20 28 1.0540260679 28.6817441809 Bu Bu (3) 21 29 1.1684977537 31.7967028235 Bu Bu (3) 22 9 1.2319855918 33.5243089844 Ag Ag (1) 23 18 1.2854065306 34.9779786323 Au Au (2) 24 38 1.3074197201 35.5769929159 Bg Bg (4) 25 10 1.4660320057 39.8930882548 Ag Ag (1) 26 30 1.4761667434 40.1688707632 Bu Bu (3) 27 19 1.5715359787 42.7640210101 Au Au (2) 28 11 1.7924055391 48.7742369083 Ag Ag (1) 29 31 1.8576760903 50.5503535600 Bu Bu (3) 30 39 1.9026709407 51.7747357916 Bg Bg (4) 31 32 2.1116762943 57.4621075442 Bu Bu (3) 32 12 2.1201023031 57.6913927927 Ag Ag (1) 33 20 2.2139581373 60.2453609616 Au Au (2) 34 40 2.3359410235 63.5647114435 Bg Bg (4) 35 13 2.4129522485 65.6603107086 Ag Ag (1) 36 33 2.5552267938 69.5318298647 Bu Bu (3) 37 34 2.8951086339 78.7805612621 Bu Bu (3) 38 14 2.9485251128 80.2341095465 Ag Ag (1) 39 15 23.8015207554 647.6776526011 Ag Ag (1) 40 35 24.1350597777 656.7537857282 Bu Bu (3) VSCF finished. @CHECKOUT-I, Total execution time : 0.0700 seconds. in runit xvscf 0 scf called here for findif GETMEM: Allocated 24 MB of memory in. Full RHF integral transformation Transformation of IIII integrals : 1 pass through the AO integral file was required. 14760 AO integrals were read. 14760 MO integrals were written to HF2. Transformation of IIJJ integrals : 1 pass through the AO integral file was required. 21825 AO integrals were read. 21825 MO integrals were written to HF2. Transformation of IJIJ integrals : 1 pass through the AO integral file was required. 37150 AO integrals were read. 37150 MO integrals were written to HF2. Transformation of IJKL integrals : 1 pass through the AO integral file was required. 16875 AO integrals were read. 16875 MO integrals were written to HF2. Summary of active molecular orbitals: ------------------------------------------------------------------------ Index Eigenvalue Symmetry Index Eigenvalue Symmetry ------------------------------------------------------------------------ 1 -11.3090984 1 21 1.2854065 2 2 -1.0020933 1 22 1.5715360 2 3 -0.5860004 1 23 2.2139581 2 4 -0.3793781 2 24 0.2576565 3 5 -11.3079014 3 25 0.3671129 3 6 -0.7659794 3 26 0.4614092 3 7 -0.4159746 3 27 0.7326098 3 8 0.0256503 1 28 1.0540261 3 9 0.3361168 1 29 1.1684978 3 10 0.4173644 1 30 1.4761667 3 11 0.5379665 1 31 1.8576761 3 12 0.7496647 1 32 2.1116763 3 13 1.2319856 1 33 2.5552268 3 14 1.4660320 1 34 2.8951086 3 15 1.7924055 1 35 24.1350598 3 16 2.1201023 1 36 0.1260524 4 17 2.4129522 1 37 0.5810637 4 18 2.9485251 1 38 1.3074197 4 19 23.8015208 1 39 1.9026709 4 20 0.4799837 2 40 2.3359410 4 ------------------------------------------------------------------------ @CHECKOUT-I, Total execution time : 0.0700 seconds. in runit xvtran 0 GETMEM: Allocated 24 MB of memory in. @GMOIAA-I, Processing MO integrals for spin case AA. @GMOIAA-I, Generation of integral list completed. TYPE NUMBER ---- -------- PPPP 41773 PPPH 34808 PPHH 7489 PHPH 4477 PHHH 1915 HHHH 148 TOTAL 90610 @FORMT2-I, Second-order MBPT correlation energies: ---------------------------------------------- E(SCF) = -76.726127245320 a.u. E2(AA) = -0.036530638541 a.u. E2(AB) = -0.253313543348 a.u. E2(TOT) = -0.326374820430 a.u. Total MBPT(2) energy = -77.052502065751 a.u. ---------------------------------------------- Largest T2 amplitudes for spin case AB: _ _ _ _ _ _ i j a b i j a b i j a b ----------------------------------------------------------------------------- [ 7 7 8 8]-0.13705 [ 4 4 36 36]-0.09887 [ 7 4 8 36]-0.08996 [ 4 7 36 8]-0.08996 [ 4 4 37 36]-0.04073 [ 4 4 36 37]-0.04073 [ 7 3 8 27]-0.03662 [ 3 7 27 8]-0.03662 [ 7 7 11 8] 0.03598 [ 7 7 8 11] 0.03598 [ 7 4 8 37]-0.03536 [ 4 7 37 8]-0.03536 [ 4 3 36 27]-0.03270 [ 3 4 27 36]-0.03270 [ 4 4 20 20]-0.03213 ----------------------------------------------------------------------------- Norm of T2AB vector ( 14747 symmetry allowed elements): 0.3491792503. ----------------------------------------------------------------------------- @CHECKOUT-I, Total execution time : 0.0500 seconds. in runit xintprc 0 GETMEM: Allocated 24 MB of memory in. Property integrals will be calculated. -------------------------------------------------------------- Property evaluated at Property type X Y Z -------------------------------------------------------------- Dipole moment ---- ---- ---- Quadrupole moment ---- ---- ---- Octopole moment ---- ---- ---- Relativisitic corr. ---- ---- ---- Second moment 0.0000000 0.0000000 0.0000000 Electron density 1.3059293 0.2309671 0.0000000 Electron density -1.3059293 -0.2309671 0.0000000 Electron density 2.6636603 -1.3483015 0.0000000 Electron density -2.6636603 1.3483015 0.0000000 Field gradient 1.3059293 0.2309671 0.0000000 Field gradient -1.3059293 -0.2309671 0.0000000 Field gradient 2.6636603 -1.3483015 0.0000000 Field gradient -2.6636603 1.3483015 0.0000000 Potential 1.3059293 0.2309671 0.0000000 Potential -1.3059293 -0.2309671 0.0000000 Potential 2.6636603 -1.3483015 0.0000000 Potential -2.6636603 1.3483015 0.0000000 -------------------------------------------------------------- @CHECKOUT-I, Total execution time : 0.2300 seconds. in runit xvprop 0 GETMEM: Allocated 24 MB of memory in. CC2 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 ----------------------------------------------------------------------------- [ 7 7 8 8]-0.13705 [ 4 4 36 36]-0.09887 [ 7 4 8 36]-0.08996 [ 4 7 36 8]-0.08996 [ 4 4 37 36]-0.04073 [ 4 4 36 37]-0.04073 [ 7 3 8 27]-0.03662 [ 3 7 27 8]-0.03662 [ 7 7 11 8] 0.03598 [ 7 7 8 11] 0.03598 [ 7 4 8 37]-0.03536 [ 4 7 37 8]-0.03536 [ 4 3 36 27]-0.03270 [ 3 4 27 36]-0.03270 [ 4 4 20 20]-0.03213 ----------------------------------------------------------------------------- Norm of T2AB vector ( 14747 symmetry allowed elements): 0.3491792503. ----------------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0365306 a.u. The AB contribution to the correlation energy is: -0.2533135 a.u. The total correlation energy is -0.326374820430 a.u. W(mnij) AB contribution = 0.0000000000 a.u. W(abef) AB contribution = 0.0000000000 a.u. W(mbej) AB contribution = 0.0000000000 a.u. After 1 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0007722495 0.0307925407 4 20 T2 AA 0.0000000000 0.0000000000 7 4 36 8 T2 AB 0.0000000000 0.0000000000 1 1 8 8 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0365168 a.u. The AB contribution to the correlation energy is: -0.2530708 a.u. The total correlation energy is -0.326104449605 a.u. Convergence information after 1 iterations: Largest element of residual vector : 0.30792541E-01. Largest element of DIIS residual : 0.30792541E-01. W(mnij) AB contribution = 0.0000053605 a.u. W(abef) AB contribution = 0.0000042351 a.u. W(mbej) AB contribution = 0.0001264169 a.u. After 2 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0001518630-0.0053179459 2 8 T2 AA 0.0000023695 0.0035377964 7 4 36 8 T2 AB 0.0000013265-0.0087989792 7 7 8 8 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0375513 a.u. The AB contribution to the correlation energy is: -0.2586938 a.u. The total correlation energy is -0.333796406211 a.u. Convergence information after 2 iterations: Largest element of residual vector : -0.87989792E-02. Largest element of DIIS residual : -0.89367728E-02. W(mnij) AB contribution = 0.0000102243 a.u. W(abef) AB contribution = 0.0000081366 a.u. W(mbej) AB contribution = 0.0001660252 a.u. After 3 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0001223848-0.0047373209 2 8 T2 AA 0.0000003785 0.0005419440 7 4 36 8 T2 AB 0.0000002193-0.0016200168 7 7 8 8 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0377269 a.u. The AB contribution to the correlation energy is: -0.2595420 a.u. The total correlation energy is -0.334995697645 a.u. Convergence information after 3 iterations: Largest element of residual vector : -0.47373209E-02. Largest element of DIIS residual : -0.22822358E-02. W(mnij) AB contribution = 0.0000218272 a.u. W(abef) AB contribution = 0.0000172881 a.u. W(mbej) AB contribution = 0.0002410314 a.u. After 4 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000222414-0.0013524524 3 8 T2 AA 0.0000000933-0.0000678394 6 4 36 8 T2 AB 0.0000000556-0.0002496800 7 7 8 8 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0379604 a.u. The AB contribution to the correlation energy is: -0.2607401 a.u. The total correlation energy is -0.336660930328 a.u. Convergence information after 4 iterations: Largest element of residual vector : -0.13524524E-02. Largest element of DIIS residual : -0.92983797E-03. W(mnij) AB contribution = 0.0000232970 a.u. W(abef) AB contribution = 0.0000184091 a.u. W(mbej) AB contribution = 0.0002503237 a.u. After 5 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000085377-0.0005830216 3 8 T2 AA 0.0000000396-0.0000547185 6 4 36 8 T2 AB 0.0000000195 0.0000713696 7 6 8 8 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0379745 a.u. The AB contribution to the correlation energy is: -0.2607855 a.u. The total correlation energy is -0.336734476999 a.u. Convergence information after 5 iterations: Largest element of residual vector : -0.58302160E-03. Largest element of DIIS residual : -0.33091016E-03. Largest T1 amplitudes for spin case AA: i a i a i a ----------------------------------------------------------------------------- [ 4 20 ] 0.03995 [ 2 8 ]-0.03541 [ 7 26 ] 0.03530 [ 7 27 ]-0.03286 [ 3 8 ]-0.02581 [ 4 22 ] 0.01471 [ 7 30 ] 0.01359 [ 7 29 ]-0.01306 [ 4 21 ] 0.01185 [ 3 11 ] 0.01089 [ 3 9 ] 0.00799 [ 2 11 ] 0.00750 [ 6 27 ] 0.00654 [ 3 16 ] 0.00625 [ 7 25 ] 0.00503 ----------------------------------------------------------------------------- Norm of T1AA vector ( 76 symmetry allowed elements): 0.0841780595. ----------------------------------------------------------------------------- Largest T2 amplitudes for spin case AB: _ _ _ _ _ _ i j a b i j a b i j a b ----------------------------------------------------------------------------- [ 7 7 8 8]-0.15021 [ 4 4 36 36]-0.10280 [ 7 4 8 36]-0.09644 [ 4 7 36 8]-0.09644 [ 4 4 37 36]-0.04476 [ 4 4 36 37]-0.04476 [ 7 7 11 8] 0.04140 [ 7 7 8 11] 0.04140 [ 7 4 8 37]-0.04020 [ 4 7 37 8]-0.04020 [ 7 3 8 27]-0.03998 [ 3 7 27 8]-0.03998 [ 4 3 36 27]-0.03468 [ 3 4 27 36]-0.03468 [ 4 4 37 37]-0.03243 ----------------------------------------------------------------------------- Norm of T2AB vector ( 14747 symmetry allowed elements): 0.3670236710. ----------------------------------------------------------------------------- W(mnij) AB contribution = 0.0000237466 a.u. W(abef) AB contribution = 0.0000187388 a.u. W(mbej) AB contribution = 0.0002536950 a.u. After 6 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000033239-0.0002323745 3 8 T2 AA 0.0000000134-0.0000191486 6 4 36 8 T2 AB 0.0000000068 0.0000272497 7 6 8 8 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0379779 a.u. The AB contribution to the correlation energy is: -0.2607917 a.u. The total correlation energy is -0.336747378131 a.u. Convergence information after 6 iterations: Largest element of residual vector : -0.23237451E-03. Largest element of DIIS residual : -0.11308766E-03. W(mnij) AB contribution = 0.0000238861 a.u. W(abef) AB contribution = 0.0000188410 a.u. W(mbej) AB contribution = 0.0002552514 a.u. After 7 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000008109-0.0000477259 3 8 T2 AA 0.0000000075-0.0000104337 6 4 36 8 T2 AB 0.0000000039 0.0000175956 6 7 8 8 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0379792 a.u. The AB contribution to the correlation energy is: -0.2607912 a.u. The total correlation energy is -0.336749667874 a.u. Convergence information after 7 iterations: Largest element of residual vector : -0.47725919E-04. Largest element of DIIS residual : 0.16483188E-04. W(mnij) AB contribution = 0.0000238932 a.u. W(abef) AB contribution = 0.0000188457 a.u. W(mbej) AB contribution = 0.0002555826 a.u. After 8 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000002617-0.0000139131 3 8 T2 AA 0.0000000007-0.0000008836 6 4 36 8 T2 AB 0.0000000005 0.0000022495 7 7 8 8 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0379794 a.u. The AB contribution to the correlation energy is: -0.2607896 a.u. The total correlation energy is -0.336748306991 a.u. Convergence information after 8 iterations: Largest element of residual vector : -0.13913149E-04. Largest element of DIIS residual : 0.62765509E-05. W(mnij) AB contribution = 0.0000239048 a.u. W(abef) AB contribution = 0.0000188551 a.u. W(mbej) AB contribution = 0.0002557277 a.u. After 9 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000623 0.0000021929 2 8 T2 AA 0.0000000005-0.0000005271 6 4 36 8 T2 AB 0.0000000002 0.0000008496 7 6 8 8 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0379795 a.u. The AB contribution to the correlation energy is: -0.2607897 a.u. The total correlation energy is -0.336748812883 a.u. Convergence information after 9 iterations: Largest element of residual vector : 0.21928755E-05. Largest element of DIIS residual : 0.19284825E-05. W(mnij) AB contribution = 0.0000239034 a.u. W(abef) AB contribution = 0.0000188543 a.u. W(mbej) AB contribution = 0.0002557272 a.u. After 10 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000267-0.0000014255 3 8 T2 AA 0.0000000001 0.0000000843 7 3 24 8 T2 AB 0.0000000001 0.0000001177 7 6 8 8 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0379795 a.u. The AB contribution to the correlation energy is: -0.2607897 a.u. The total correlation energy is -0.336748735137 a.u. Convergence information after 10 iterations: Largest element of residual vector : -0.14254729E-05. Largest element of DIIS residual : -0.45971273E-06. Largest T1 amplitudes for spin case AA: i a i a i a ----------------------------------------------------------------------------- [ 4 20 ] 0.03991 [ 2 8 ]-0.03536 [ 7 26 ] 0.03527 [ 7 27 ]-0.03279 [ 3 8 ]-0.02639 [ 4 22 ] 0.01472 [ 7 30 ] 0.01358 [ 7 29 ]-0.01305 [ 4 21 ] 0.01188 [ 3 11 ] 0.01100 [ 3 9 ] 0.00796 [ 2 11 ] 0.00749 [ 6 27 ] 0.00653 [ 3 16 ] 0.00626 [ 7 25 ] 0.00502 ----------------------------------------------------------------------------- Norm of T1AA vector ( 76 symmetry allowed elements): 0.0842896779. ----------------------------------------------------------------------------- Largest T2 amplitudes for spin case AB: _ _ _ _ _ _ i j a b i j a b i j a b ----------------------------------------------------------------------------- [ 7 7 8 8]-0.15019 [ 4 4 36 36]-0.10281 [ 7 4 8 36]-0.09644 [ 4 7 36 8]-0.09644 [ 4 4 37 36]-0.04475 [ 4 4 36 37]-0.04475 [ 7 7 11 8] 0.04140 [ 7 7 8 11] 0.04140 [ 7 4 8 37]-0.04019 [ 4 7 37 8]-0.04019 [ 7 3 8 27]-0.04000 [ 3 7 27 8]-0.04000 [ 4 3 36 27]-0.03470 [ 3 4 27 36]-0.03470 [ 4 4 37 37]-0.03243 ----------------------------------------------------------------------------- Norm of T2AB vector ( 14747 symmetry allowed elements): 0.3670113787. ----------------------------------------------------------------------------- W(mnij) AB contribution = 0.0000239051 a.u. W(abef) AB contribution = 0.0000188557 a.u. W(mbej) AB contribution = 0.0002557441 a.u. After 11 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000066-0.0000002786 3 8 T2 AA 0.0000000000 0.0000000238 7 2 27 8 T2 AB 0.0000000000-0.0000001031 7 7 8 8 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0379796 a.u. The AB contribution to the correlation energy is: -0.2607897 a.u. The total correlation energy is -0.336748859359 a.u. Convergence information after 11 iterations: Largest element of residual vector : -0.27858744E-06. Largest element of DIIS residual : -0.18729949E-06. W(mnij) AB contribution = 0.0000239056 a.u. W(abef) AB contribution = 0.0000188561 a.u. W(mbej) AB contribution = 0.0002557472 a.u. After 12 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000027-0.0000001597 3 8 T2 AA 0.0000000000 0.0000000074 7 6 9 8 T2 AB 0.0000000000-0.0000000177 7 7 8 8 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0379796 a.u. The AB contribution to the correlation energy is: -0.2607898 a.u. The total correlation energy is -0.336748893168 a.u. Convergence information after 12 iterations: Largest element of residual vector : -0.15974811E-06. Largest element of DIIS residual : -0.40162686E-07. W(mnij) AB contribution = 0.0000239058 a.u. W(abef) AB contribution = 0.0000188563 a.u. W(mbej) AB contribution = 0.0002557489 a.u. After 13 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000009-0.0000000613 3 8 T2 AA 0.0000000000-0.0000000016 4 3 36 24 T2 AB 0.0000000000-0.0000000037 7 7 8 8 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0379796 a.u. The AB contribution to the correlation energy is: -0.2607898 a.u. The total correlation energy is -0.336748912309 a.u. Convergence information after 13 iterations: Largest element of residual vector : -0.61253370E-07. Largest element of DIIS residual : -0.19784199E-07. W(mnij) AB contribution = 0.0000239059 a.u. W(abef) AB contribution = 0.0000188563 a.u. W(mbej) AB contribution = 0.0002557494 a.u. After 14 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000002-0.0000000154 3 8 T2 AA 0.0000000000-0.0000000014 6 4 36 8 T2 AB 0.0000000000 0.0000000022 7 7 8 8 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0379796 a.u. The AB contribution to the correlation energy is: -0.2607898 a.u. The total correlation energy is -0.336748915961 a.u. Convergence information after 14 iterations: Largest element of residual vector : -0.15434018E-07. Largest element of DIIS residual : -0.22729703E-08. W(mnij) AB contribution = 0.0000239059 a.u. W(abef) AB contribution = 0.0000188563 a.u. W(mbej) AB contribution = 0.0002557495 a.u. After 15 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000001-0.0000000035 3 8 T2 AA 0.0000000000-0.0000000001 7 4 36 10 T2 AB 0.0000000000 0.0000000002 7 7 10 8 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0379796 a.u. The AB contribution to the correlation energy is: -0.2607898 a.u. The total correlation energy is -0.336748916336 a.u. Convergence information after 15 iterations: Largest element of residual vector : -0.35239785E-08. Largest element of DIIS residual : 0.88005051E-09. Largest T1 amplitudes for spin case AA: i a i a i a ----------------------------------------------------------------------------- [ 4 20 ] 0.03991 [ 2 8 ]-0.03536 [ 7 26 ] 0.03527 [ 7 27 ]-0.03279 [ 3 8 ]-0.02639 [ 4 22 ] 0.01472 [ 7 30 ] 0.01358 [ 7 29 ]-0.01305 [ 4 21 ] 0.01188 [ 3 11 ] 0.01100 [ 3 9 ] 0.00796 [ 2 11 ] 0.00749 [ 6 27 ] 0.00653 [ 3 16 ] 0.00626 [ 7 25 ] 0.00502 ----------------------------------------------------------------------------- Norm of T1AA vector ( 76 symmetry allowed elements): 0.0842903218. ----------------------------------------------------------------------------- Largest T2 amplitudes for spin case AB: _ _ _ _ _ _ i j a b i j a b i j a b ----------------------------------------------------------------------------- [ 7 7 8 8]-0.15019 [ 4 4 36 36]-0.10281 [ 7 4 8 36]-0.09644 [ 4 7 36 8]-0.09644 [ 4 4 37 36]-0.04475 [ 4 4 36 37]-0.04475 [ 7 7 11 8] 0.04140 [ 7 7 8 11] 0.04140 [ 7 4 8 37]-0.04019 [ 4 7 37 8]-0.04019 [ 7 3 8 27]-0.04000 [ 3 7 27 8]-0.04000 [ 4 3 36 27]-0.03470 [ 3 4 27 36]-0.03470 [ 4 4 37 37]-0.03243 ----------------------------------------------------------------------------- Norm of T2AB vector ( 14747 symmetry allowed elements): 0.3670115941. ----------------------------------------------------------------------------- W(mnij) AB contribution = 0.0000239059 a.u. W(abef) AB contribution = 0.0000188563 a.u. W(mbej) AB contribution = 0.0002557495 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 7 24 T2 AA 0.0000000000-0.0000000001 6 4 36 8 T2 AB 0.0000000000 0.0000000001 7 6 8 8 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0379796 a.u. The AB contribution to the correlation energy is: -0.2607898 a.u. The total correlation energy is -0.336748916376 a.u. Convergence information after 16 iterations: Largest element of residual vector : -0.31418968E-09. Largest element of DIIS residual : -0.32753478E-09. W(mnij) AB contribution = 0.0000239059 a.u. W(abef) AB contribution = 0.0000188563 a.u. W(mbej) AB contribution = 0.0002557495 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 2 8 T2 AA 0.0000000000 0.0000000000 6 4 36 8 T2 AB 0.0000000000 0.0000000000 7 6 8 8 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0379796 a.u. The AB contribution to the correlation energy is: -0.2607898 a.u. The total correlation energy is -0.336748916344 a.u. Convergence information after 17 iterations: Largest element of residual vector : 0.13227965E-09. Largest element of DIIS residual : -0.65091353E-10. W(mnij) AB contribution = 0.0000239059 a.u. W(abef) AB contribution = 0.0000188563 a.u. W(mbej) AB contribution = 0.0002557495 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 7 24 T2 AA 0.0000000000 0.0000000000 7 4 36 8 T2 AB 0.0000000000 0.0000000000 7 2 8 25 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0379796 a.u. The AB contribution to the correlation energy is: -0.2607898 a.u. The total correlation energy is -0.336748916337 a.u. Convergence information after 18 iterations: Largest element of residual vector : -0.34321365E-10. Largest element of DIIS residual : -0.22179485E-10. Amplitude equations converged in 18iterations. The AA contribution to the correlation energy is: -0.0379796 a.u. The AB contribution to the correlation energy is: -0.2607898 a.u. The total correlation energy is -0.336748916335 a.u. The CC iterations have converged. Summary of iterative solution of CC equations ----------------------------------------------------------- Correlation Total Iteration Energy Energy ----------------------------------------------------------- 0 -0.326374820430 -77.052502065751 DIIS 1 -0.326104449605 -77.052231694925 DIIS 2 -0.333796406211 -77.059923651531 DIIS 3 -0.334995697645 -77.061122942965 DIIS 4 -0.336660930328 -77.062788175649 DIIS 5 -0.336734476999 -77.062861722320 DIIS 6 -0.336747378131 -77.062874623452 DIIS 7 -0.336749667874 -77.062876913194 DIIS 8 -0.336748306991 -77.062875552312 DIIS 9 -0.336748812883 -77.062876058204 DIIS 10 -0.336748735137 -77.062875980457 DIIS 11 -0.336748859359 -77.062876104680 DIIS 12 -0.336748893168 -77.062876138488 DIIS 13 -0.336748912309 -77.062876157629 DIIS 14 -0.336748915961 -77.062876161281 DIIS 15 -0.336748916336 -77.062876161656 DIIS 16 -0.336748916376 -77.062876161696 DIIS 17 -0.336748916344 -77.062876161665 DIIS 18 -0.336748916335 -77.062876161655 DIIS ----------------------------------------------------------- A miracle has come to pass. The CC iterations have converged. @CHECKOUT-I, Total execution time : 0.8000 seconds. in runit xvcc 0 GETMEM: Allocated 24 MB of memory in. Hbar is calculated for a CC2 wave function. @hbarijka: xnorm( 1 ) = 0.899708484687299 @hbarijka: xnorm( 4 ) = 3.62397262183202 Calculation of Hbar completed. @CHECKOUT-I, Total execution time : 0.1000 seconds. in runit xlambda 0 GETMEM: Allocated 24 MB of memory in. EOMEE-CC2 excitation energies will be evaluated. @SETMET-I, Maximum overlap method used for root searches. @PARSEINP-I, Input particle-hole excitations used as initial guesses. @PARSEINP-I, Starting vectors supplied for 1 roots. ----------------------------------------------------------------------- Root Element I J A B Spin Case Weight ----------------------------------------------------------------------- 1 1 4 0 8 0 AA 1.0000 Guess vectors transform as symmetry 2. ----------------------------------------------------------------------- @SETMET-I, VPROP property integrals are used. @SETMET-I, A total of 1 final states will be studied. Summary of active alpha molecular orbitals: ------------------------------------------------------------------------------ Orbital Symm. Eigenvalue ------------------------------------------------------------------------------ 1 1 -11.3091 1.738 0.086 0.032 0.301 0.000 0.000 2 1 -1.0021 1.959 0.941 0.814 -0.245 0.000 0.000 3 1 -0.5860 5.078 1.087 0.561 -1.257 0.000 0.000 4 2 -0.3794 2.113 0.897 2.562 0.178 0.000 0.000 5 3 -11.3079 1.738 0.086 0.032 0.302 0.000 0.000 6 3 -0.7660 5.616 1.229 0.703 -1.421 0.000 0.000 7 3 -0.4160 2.625 2.601 0.898 1.181 0.000 0.000 8 1 0.0257 5.124 3.010 1.008 1.567 0.000 0.000 9 1 0.3361 5.230 8.177 2.088 -0.075 0.000 0.000 10 1 0.4174 12.400 2.399 2.113 -0.601 0.000 0.000 11 1 0.5380 5.834 5.844 2.138 1.957 0.000 0.000 12 1 0.7497 3.835 1.551 3.226 0.122 0.000 0.000 13 1 1.2320 7.184 4.120 0.992 -3.436 0.000 0.000 14 1 1.4660 6.323 2.232 0.803 -1.651 0.000 0.000 15 1 1.7924 3.924 1.762 1.186 -0.795 0.000 0.000 16 1 2.1201 4.623 1.653 0.646 -0.522 0.000 0.000 17 1 2.4130 6.010 2.012 0.398 -2.255 0.000 0.000 18 1 2.9485 4.712 2.033 0.474 -1.099 0.000 0.000 19 1 23.8015 1.792 0.147 0.098 0.285 0.000 0.000 20 2 0.4800 3.212 2.227 6.614 0.202 0.000 0.000 21 2 1.2854 5.076 1.265 1.216 -1.744 0.000 0.000 22 2 1.5715 3.348 1.135 1.131 0.137 0.000 0.000 23 2 2.2140 4.235 1.633 1.203 -1.381 0.000 0.000 24 3 0.2577 16.145 3.324 2.523 0.929 0.000 0.000 25 3 0.3671 9.844 3.950 1.890 -1.544 0.000 0.000 26 3 0.4614 2.283 7.272 2.940 0.017 0.000 0.000 27 3 0.7326 3.377 1.068 0.812 0.164 0.000 0.000 28 3 1.0540 7.234 2.591 2.307 -0.416 0.000 0.000 29 3 1.1685 7.306 3.564 1.291 -1.956 0.000 0.000 30 3 1.4762 5.496 1.818 0.898 -0.928 0.000 0.000 31 3 1.8577 5.724 2.009 0.534 -1.817 0.000 0.000 32 3 2.1117 5.602 2.322 0.900 -1.943 0.000 0.000 33 3 2.5552 4.099 1.129 0.525 0.008 0.000 0.000 34 3 2.8951 5.490 2.051 0.540 -2.197 0.000 0.000 35 3 24.1351 1.832 0.149 0.086 0.303 0.000 0.000 36 4 0.1261 4.770 1.306 3.544 0.533 0.000 0.000 37 4 0.5811 5.823 1.784 5.019 0.789 0.000 0.000 38 4 1.3074 4.301 1.616 1.197 -1.270 0.000 0.000 39 4 1.9027 4.804 1.718 1.377 -1.650 0.000 0.000 40 4 2.3359 3.652 0.754 1.171 0.129 0.000 0.000 ------------------------------------------------------------------------------ @DOEOMEE-I, Excitation energies computed by the EOMEE-CC2/CC2-LR method. @DOEOMEE-I, right-hand eigenvectors will be computed. Beginning symmetry block 2. 1 roots requested. @DOEOMEE-I, Matrix dimension for diagonalization: 11973 ________________________________________________________________________ Subspace Eigenvalue Iteration Dimension (a.u.) (eV) Overlap Residual ________________________________________________________________________ @NEWGES-I, Using user-supplied guess. newges 1 1 0.2090475D+00 0.5688517D+01 .000000D+00 .223225D+00 2 2 0.1411935D+00 0.3842101D+01 .973724D+00 .660141D-01 3 3 0.1392562D+00 0.3789384D+01 .998704D+00 .208824D-01 4 4 0.1389830D+00 0.3781949D+01 .999767D+00 .429323D-02 L-O-C-K-I-N-G O-N R-O-O-T 5 5 0.1390008D+00 0.3782435D+01 .999990D+00 .136632D-02 6 6 0.1389922D+00 0.3782201D+01 .999998D+00 .421413D-03 7 7 0.1389904D+00 0.3782151D+01 .100000D+01 .990506D-04 8 8 0.1389904D+00 0.3782152D+01 .100000D+01 .333305D-04 9 9 0.1389904D+00 0.3782150D+01 .100000D+01 .806106D-05 10 10 0.1389904D+00 0.3782150D+01 .100000D+01 .244348D-05 11 11 0.1389904D+00 0.3782151D+01 .100000D+01 .654821D-06 12 12 0.1389904D+00 0.3782151D+01 .100000D+01 .118641D-06 13 13 0.1389904D+00 0.3782151D+01 .100000D+01 .228371D-07 14 14 0.1389904D+00 0.3782151D+01 .100000D+01 .425241D-08 15 15 0.1389904D+00 0.3782151D+01 .100000D+01 .101798D-08 16 16 0.1389904D+00 0.3782151D+01 .100000D+01 .226516D-09 17 17 0.1389904D+00 0.3782151D+01 .100000D+01 .670412D-10 Converged eigenvalue: 0.138990385259639 a.u. Total EOMEE-CC2 electronic energy -76.923885776395533 a.u. 4 0 8 0 -0.6878991344 AA 4 0 11 0 0.0846055027 AA 7 0 36 0 0.0609710216 AA 4 0 12 0 -0.0286494724 AA 4 0 10 0 -0.0230441271 AA 7 4 8 27 -0.0217645541 ABAB 4 7 27 8 -0.0217645541 ABAB 7 4 8 26 0.0194837361 ABAB 4 7 26 8 0.0194837361 ABAB 4 4 36 26 0.0184641988 ABAB 4 4 26 36 0.0184641988 ABAB 7 4 8 30 0.0182897642 ABAB 4 7 30 8 0.0182897642 ABAB 7 0 37 0 0.0156238488 AA 4 4 20 11 -0.0155664386 ABAB 4 4 11 20 -0.0155664386 ABAB 7 4 8 29 -0.0153888677 ABAB 4 7 29 8 -0.0153888677 ABAB 4 4 22 8 0.0153226963 ABAB 4 4 8 22 0.0153226963 ABAB 4 4 36 27 -0.0146906403 ABAB 4 4 27 36 -0.0146906403 ABAB 6 2 36 8 -0.0142923597 ABAB 2 6 8 36 -0.0142923597 ABAB 7 4 26 11 -0.0135388454 ABAB 4 7 11 26 -0.0135388454 ABAB 7 4 8 25 0.0134265343 ABAB 4 7 25 8 0.0134265343 ABAB 4 2 12 8 0.0129823380 ABAB 2 4 8 12 0.0129823380 ABAB Eigenvector is saved on CCRE_2_1 @RNORM-I, Processing right-hand wavefunction. lenc2ab 11934 18 1 0.1389904D+00 0.3782151D+01 .000000D+00 .336583D-01 19 2 0.1389904D+00 0.3782151D+01 .999675D+00 .184724D-01 20 3 0.1389904D+00 0.3782151D+01 .999988D+00 .632939D-02 21 4 0.1389904D+00 0.3782151D+01 .999998D+00 .173101D-02 22 5 0.1389904D+00 0.3782151D+01 .999998D+00 .368214D-03 23 6 0.1389904D+00 0.3782151D+01 .100000D+01 .153234D-03 24 7 0.1389904D+00 0.3782151D+01 .100000D+01 .301183D-04 25 8 0.1389904D+00 0.3782151D+01 .100000D+01 .769996D-05 26 9 0.1389904D+00 0.3782151D+01 .100000D+01 .277592D-05 27 10 0.1389904D+00 0.3782151D+01 .100000D+01 .645580D-06 28 11 0.1389904D+00 0.3782151D+01 .100000D+01 .872119D-07 29 12 0.1389904D+00 0.3782151D+01 .100000D+01 .212236D-07 30 13 0.1389904D+00 0.3782151D+01 .100000D+01 .510093D-08 31 14 0.1389904D+00 0.3782151D+01 .100000D+01 .107576D-08 32 15 0.1389904D+00 0.3782151D+01 .100000D+01 .241209D-09 33 16 0.1389904D+00 0.3782151D+01 .100000D+01 .716776D-10 Converged eigenvalue: 0.138990385259666 a.u. Total EOMEE-CC2 electronic energy -76.923885776395506 a.u. 4 0 8 0 -0.6886059946 AA 4 0 11 0 0.0725403447 AA 7 0 36 0 0.0688715621 AA 4 0 12 0 -0.0238888243 AA 7 4 8 27 -0.0213508717 ABAB 4 7 27 8 -0.0213508717 ABAB 7 4 8 26 0.0203065037 ABAB 4 7 26 8 0.0203065037 ABAB 4 4 36 26 0.0199254559 ABAB 4 4 26 36 0.0199254559 ABAB 4 0 10 0 -0.0197175208 AA 7 4 8 30 0.0178638129 ABAB 4 7 30 8 0.0178638129 ABAB 7 0 37 0 0.0168769366 AA 4 4 20 11 -0.0164970690 ABAB 4 4 11 20 -0.0164970690 ABAB 7 4 8 29 -0.0149466807 ABAB 4 7 29 8 -0.0149466807 ABAB 6 0 36 0 0.0147598333 AA 4 4 22 8 0.0146084227 ABAB 4 4 8 22 0.0146084227 ABAB 7 4 26 11 -0.0144565959 ABAB 4 7 11 26 -0.0144565959 ABAB 6 2 36 8 -0.0143232911 ABAB 2 6 8 36 -0.0143232911 ABAB 4 4 36 27 -0.0138038798 ABAB 4 4 27 36 -0.0138038798 ABAB 7 4 8 25 0.0137769718 ABAB 4 7 25 8 0.0137769718 ABAB 4 2 12 8 0.0134394938 ABAB Eigenvector is saved on CCLE_2_1 lenc2ab 11934 <0|PSI> = 0.0000000 = 0.9698705 = 0.0301295 1.00000000000000 should be one One-density contributions to E = 0.468578088392349 Sum of reference state and one-density contributions to E = -76.2575491569280 @CALCXI-I, Norm of xi amplitudes: 1.3891939824. @CLCZETA2-I, Using DIIS algorithm to solve ZETA equations. Convergence criterion : .10000D-09. Maximum subspace dimension : 5. Maximum number of iterations : 50. ----------------------------------------------------------------------- R E S I D U A L ----------------------------------------------------------------------- Subspace Current DIIS Iteration Dimension Iterate Extrapolant ----------------------------------------------------------------------- RMS Max RMS Max ----------------------------------------------------------------------- 1 1 0.4527935E-010.9599370E-02 0.4527935E-010.9599370E-02 2 2 0.1506570E-010.2602311E-02 0.1486777E-010.2542908E-02 3 3 0.5675866E-020.1176543E-02 0.3052589E-020.8900085E-03 4 4 0.1873385E-020.5092638E-03 0.1171956E-020.2383475E-03 5 5 0.5418936E-030.1563724E-03 0.2749122E-030.1154001E-03 6 5 0.1719847E-030.2479706E-04 0.1147691E-030.2647501E-04 7 5 0.6153423E-040.1420752E-04 0.2414259E-040.1008806E-04 8 5 0.1701737E-040.3049781E-05 0.1124651E-040.3031123E-05 9 5 0.6917028E-050.1381756E-05 0.2393391E-050.8776136E-06 10 5 0.1601899E-050.3715999E-06 0.9664994E-060.1567442E-06 11 5 0.4276506E-060.8583974E-07 0.2021747E-060.5167151E-07 12 5 0.9864102E-070.1697844E-07 0.5717732E-070.1130051E-07 13 5 0.2837911E-070.3507853E-08 0.1707444E-070.1981500E-08 14 5 0.7581173E-080.9865994E-09 0.2913705E-080.8557802E-09 15 5 0.1415736E-080.2119810E-09 0.9757560E-090.1345162E-09 16 5 0.4637784E-090.7611361E-10 0.2634070E-090.4473349E-10 @CLCZETA2-I, Zeta equations have converged. Most recent DIIS extrapolant used as solution vector. ----------------------------------------------------------------------- norm of zeta amplitudes 0.210411734265342 One-density contributions to E = 0.676285298927231 Sum of reference state and one-density contributions to E = -76.0498419463932 ------------------------------------------------------------------------ Excited state properties ------------------------------------------------------------------------ Dipole moment 0.000000000000 0.000000000000 0.000000000000 Second moment of charge distribution : XX : 43.918582 YY : 15.053774 ZZ : 9.246811 XY : 0.000000 YZ : 0.000000 YZ : 0.000000 Spherical average : 22.739723 ------------------------------------------------------------------------ Response Excited state properties ------------------------------------------------------------------------ Dipole moment 0.000000000000 0.000000000000 0.000000000000 Second moment of charge distribution : XX : 43.856422 YY : 14.964827 ZZ : 9.166505 XY : 0.000000 YZ : 0.000000 YZ : 0.000000 Spherical average : 22.662585 Total one-electron energy 0.6762852989 a.u. in tpdaibj out of tpdaibj @CHECKOUT-I, Total execution time : 1.0200 seconds. in runit xvee 0 GETMEM: Allocated 24 MB of memory in. EOM-CC2 density and intermediates are calculated. The iterative expansion of D(ai) converged after 13 iterations. ---------------------------------------------------------------------- Natural orbital occupation numbers ---------------------------------------------------------------------- 1.99951 1.99950 1.97920 1.97181 1.96047 1.93616 0.99647 0.98426 0.03758 0.02480 0.01671 0.01591 0.01300 0.01014 0.00767 0.00742 0.00619 0.00511 0.00453 0.00363 0.00343 0.00248 0.00242 0.00179 0.00178 0.00120 0.00105 0.00103 0.00064 0.00061 0.00057 0.00053 0.00051 0.00048 0.00041 0.00031 0.00028 0.00016 0.00015 0.00009 Trace of density matrix : 14.0000000000. ---------------------------------------------------------------------- Density calculation successfully completed. @CHECKOUT-I, Total execution time : 0.1300 seconds. in runit xdens 0 GETMEM: Allocated 24 MB of memory in. CC2 MO gammas will be sorted to Mulliken order. @CHECKOUT-I, Total execution time : 0.0500 seconds. in runit xanti 0 GETMEM: Allocated 24 MB of memory in. CC2 MO gammas will be transformed to the AO basis. @CHECKOUT-I, Total execution time : 0.0300 seconds. in runit xbcktrn 0 GETMEM: Allocated 24 MB of memory in. One- and two-electron integral derivatives are calculated for RHF-CC/MBPT gradients and dipole moments. Spherical gaussians are used. 2 types of atoms 2 symmetry operations Reflection in the XY-plane Rotation about the Z-axis 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 1 CGTO's of s type 1 CGTO's of p type 1 CGTO's of d type Atomic type number 2 -------------------- 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 coordinates ------------------------------------ 0 1 2 3 C #1 x 1 0 7 0 C #1 y 2 0 8 0 C #1 z 0 5 0 11 H #2 x 3 0 9 0 H #2 y 4 0 10 0 H #2 z 0 6 0 12 Cartesian Coordinates --------------------- Total number of coordinates: 12 1 C #1 1 x 1.3059292641 2 y 0.2309670881 3 z 0.0000000000 4 C #1 2 x -1.3059292641 5 y -0.2309670881 6 z 0.0000000000 7 H #2 1 x 2.6636602572 8 y -1.3483015255 9 z 0.0000000000 10 H #2 2 x -2.6636602572 11 y 1.3483015255 12 z 0.0000000000 Symmetry Coordinates -------------------- Number of coordinates in each symmetry: 4 2 4 2 Symmetry 1 1 C #1 x 1 - 4 2 C #1 y 2 - 5 3 H #2 x 7 - 10 4 H #2 y 8 - 11 Symmetry 2 5 C #1 z 3 + 6 6 H #2 z 9 + 12 Symmetry 3 7 C #1 x 1 + 4 8 C #1 y 2 + 5 9 H #2 x 7 + 10 10 H #2 y 8 + 11 Symmetry 4 11 C #1 z 3 - 6 12 H #2 z 9 - 12 Symmmetry Orbitals ------------------ Number of orbitals in each symmetry: 16 5 16 5 Symmetry 1 1 C #1 s 1 + 2 2 C #1 s 3 + 4 3 C #1 s 5 + 6 4 C #1 s 7 + 8 5 C #1 x 9 - 10 6 C #1 x 11 - 12 7 C #1 y 13 - 14 8 C #1 y 15 - 16 9 C #1 xx 21 + 22 10 C #1 xy 23 + 24 11 C #1 yy 27 + 28 12 C #1 zz 31 + 32 13 H #2 s 33 + 34 14 H #2 s 35 + 36 15 H #2 x 37 - 38 16 H #2 y 39 - 40 Symmetry 2 17 C #1 z 17 + 18 18 C #1 z 19 + 20 19 C #1 xz 25 - 26 20 C #1 yz 29 - 30 21 H #2 z 41 + 42 Symmetry 3 22 C #1 s 1 - 2 23 C #1 s 3 - 4 24 C #1 s 5 - 6 25 C #1 s 7 - 8 26 C #1 x 9 + 10 27 C #1 x 11 + 12 28 C #1 y 13 + 14 29 C #1 y 15 + 16 30 C #1 xx 21 - 22 31 C #1 xy 23 - 24 32 C #1 yy 27 - 28 33 C #1 zz 31 - 32 34 H #2 s 33 - 34 35 H #2 s 35 - 36 36 H #2 x 37 + 38 37 H #2 y 39 + 40 Symmetry 4 38 C #1 z 17 - 18 39 C #1 z 19 - 20 40 C #1 xz 25 + 26 41 C #1 yz 29 + 30 42 H #2 z 41 - 42 Translational redundant coordinates are : ----------------------------------------- perturbation 1 in 3 (x-translation) perturbation number: 7 perturbation 2 in 3 (y-translation) perturbation number: 8 perturbation 1 in 2 (z-translation) perturbation number: 5 relation for x-direction : 1 = - ( 3 ) relation for y-direction : 2 = - ( 4 ) relation for z-direction : 1 = - ( 2 ) 4 2 4 2 Translational invariance is used. Nuclear repulsion gradient -------------------------- C #1 x -8.9535345133 C #1 y -3.6890385738 H #2 x -2.5328540619 H #2 y 2.3143727184 C #1 1 -4.4767672566 -1.8445192869 0.0000000000 C #1 2 4.4767672566 1.8445192869 0.0000000000 H #2 1 -1.2664270309 1.1571863592 0.0000000000 H #2 2 1.2664270309 -1.1571863592 0.0000000000 Kinetic energy integral gradient -------------------------------- C #1 x -0.7610261945 C #1 y -0.8464276420 H #2 x -0.5610276615 H #2 y 0.6126985659 C #1 1 -0.3805130973 -0.4232138210 0.0000000000 C #1 2 0.3805130973 0.4232138210 0.0000000000 H #2 1 -0.2805138308 0.3063492830 0.0000000000 H #2 2 0.2805138308 -0.3063492830 0.0000000000 Nuclear attraction integral gradient ------------------------------------ C #1 x 20.2557312654 C #1 y 10.4360313594 H #2 x 6.6896539470 H #2 y -6.5629442313 C #1 1 10.1278656327 5.2180156797 0.0000000000 C #1 2 -10.1278656327 -5.2180156797 0.0000000000 H #2 1 3.3448269735 -3.2814721156 0.0000000000 H #2 2 -3.3448269735 3.2814721156 0.0000000000 Reorthonormalization gradient ----------------------------- C #1 x -0.3333888639 C #1 y -0.5343478581 H #2 x -0.2933200459 H #2 y 0.3631310631 C #1 1 -0.1666944319 -0.2671739291 0.0000000000 C #1 2 0.1666944319 0.2671739291 0.0000000000 H #2 1 -0.1466600229 0.1815655316 0.0000000000 H #2 2 0.1466600229 -0.1815655316 0.0000000000 Electronic contributions to dipole moment ----------------------------------------- All components zero by symmetry Conversion factor used: 1 Debye = 2.54177000 a.u. Evaluation of 1e integral derivatives required 0.03 seconds. Sort of Gammas required for CC/MBPT gradients. Sort performed in core. Sort of Gammas required 0.02 seconds. Two-electron integral gradient ------------------------------ C #1 x -10.2054234359 C #1 y -5.3672695661 H #2 x -3.3032105167 H #2 y 3.2738461364 C #1 1 -5.1027117179 -2.6836347831 0.0000000000 C #1 2 5.1027117179 2.6836347831 0.0000000000 H #2 1 -1.6516052583 1.6369230682 0.0000000000 H #2 2 1.6516052583 -1.6369230682 0.0000000000 Evaluation of 2e integral derivatives required 0.62 seconds. Molecular gradient ------------------ C #1 x 0.0023582579 C #1 y -0.0010522807 H #2 x -0.0007583389 H #2 y 0.0011042526 C #1 1 0.0011791290 -0.0005261403 0.0000000000 C #1 2 -0.0011791290 0.0005261403 0.0000000000 H #2 1 -0.0003791695 0.0005521263 0.0000000000 H #2 2 0.0003791695 -0.0005521263 0.0000000000 Molecular gradient norm 0.291E-02 Total dipole moment ------------------- All components zero by symmetry Conversion factor used: 1 Debye = 2.54177000 a.u. cpu in psphcrt 2.99999713897705D-002 cpu in intexp 7.99999684095383D-002 cpu in dfock 0.00000000000000D+000 cpu in drsym2 0.00000000000000D+000 cpu in dplunk 0.00000000000000D+000 @CHECKOUT-I, Total execution time : 0.6500 seconds. in runit xvdint 0 @GTFLGS-W, Keyword ZETA_CONV not known and is ignored. JODA beginning optimization cycle # 4. Retrieving information from last optimization cycle. Internal coordinate forces and energy gradients (atomic units): R dV/dR R dV/dR R dV/dR [RCC ] 2.65239 0.0007923 [RCH ] 2.08267 -0.0006659 [A ] 2.10586 0.0001508 [RCH ] 2.08267 -0.0006659 [A ] 2.10586 0.0001508 [D180 ] 3.14159 0.0000000 Hessian from cycle 3 read. BFGS update using last two gradients and previous step. Optimization cycle 4. Updating structure with Newton-Raphson step. @EFOL-I, Current internal coordinate Hessian written to FCMINT. There are 3 independent internal coordinates which will be optimized. Hessian matrix in totally symmetric symmetry coordinates: RCC RCH A RCC 0.768715 -0.215081 0.081464 RCH -0.215081 0.681782 0.121751 A 0.081464 0.121751 0.215697 The eigenvectors of the Hessian matrix: 1 2 3 RCC 0.230214 0.595760 0.769462 RCH 0.307320 0.705728 -0.638360 A -0.923340 0.383430 -0.020620 The eigenvalues of the Hessian matrix: 0.15486 0.56636 0.94497 Gradients along Hessian eigenvectors: -0.00030 -0.00011 0.00121 There are 0 negative eigenvalues. Summary of Optimization Cycle: The maximum unscaled step is: 0.00169. Scale factor set to: 1.00000. Forces are in hartree/bohr and hartree/radian. Parameter values are in Angstroms and degrees. -------------------------------------------------------------------------- Parameter dV/dR Step Rold Rnew -------------------------------------------------------------------------- RCC 0.0007922600 -0.0002190326 1.4035855887 1.4033665561 RCH -0.0006658590 0.0005822873 1.1021023475 1.1026846349 A 0.0001508285 -0.0693181603 120.6567182987 120.5874001384 -------------------------------------------------------------------------- Minimum force: 0.000150829 / RMS force: 0.000603819 Updating structure... Rotational constants (in cm-1): 1.0006252801 1.0904906793 12.1422989374 Rotational constants (in MHz): 29997.9954286635 32692.0926982383 364017.0154175574 ---------------------------------------------------------------- Z-matrix Atomic Coordinates (in bohr) Symbol Number X Y Z ---------------------------------------------------------------- C 6 1.30567055 0.23124134 0.00000000 C 6 -1.30567055 -0.23124134 0.00000000 H 1 2.66258210 -1.35018159 0.00000000 H 1 -2.66258210 1.35018159 0.00000000 ---------------------------------------------------------------- Interatomic distance matrix (Angstroms) C C H H [ 1] [ 2] [ 3] [ 4] C [ 1] 0.00000 C [ 2] 1.40337 0.00000 H [ 3] 1.10268 2.18179 0.00000 H [ 4] 2.18179 1.10268 3.15956 0.00000 Rotational constants (in cm-1): 12.1422989374 1.0904906793 1.0006252801 Rotational constants (in MHz): 364017.0154175572 32692.0926982383 29997.9954286635 @GTFLGS-W, Keyword ZETA_CONV not known and is ignored. There are 40 basis functions. in runit xjoda 0 Serial version of molecule started ------------------------------------------------------------------- input from MOL file ------------------------------------------------------------------- INTGRL 1 0 1 0 0 0 0 0 0 *** ACES2 Program System (Release V0.1) *** Acetylene, CCSD/DZP excited-state geometry optimization 2 2 Z XY 0.10E-08 0 0 9999.00 3.00 6.00000000 1 3 1 1 1 C #1 1.305670554324 0.231241338652 0.000000000000 9 4 4232.6098633000 0.0020290000 0.0000000000 0.000000000 0.0000000000 634.8820190000 0.0155350000 0.0000000000 0.000000000 0.0000000000 146.0970001000 0.0754110000 0.0000000000 0.000000000 0.0000000000 42.4973984000 0.2571210000 0.0000000000 0.000000000 0.0000000000 14.1892004000 0.5965550000 0.0000000000 0.000000000 0.0000000000 1.9665999000 0.2425170000 0.0000000000 0.000000000 0.0000000000 5.1476998000 0.0000000000 1.0000000000 0.000000000 0.0000000000 0.4962000000 0.0000000000 0.0000000000 1.000000000 0.0000000000 0.1533000000 0.0000000000 0.0000000000 0.000000000 1.0000000000 5 2 18.1557007000 0.0185340000 0.0000000000 3.9863999000 0.1154420000 0.0000000000 1.1429000000 0.3862060000 0.0000000000 0.3594000000 0.6400890000 0.0000000000 0.1146000000 0.0000000000 1.0000000000 1 1 0.6540000000 1.0000000000 1.00000000 1 2 1 1 H #2 2.662582100824 -1.350181585000 0.000000000000 4 2 19.2406000000 0.0328280000 0.0000000000 2.8992000000 0.2312080000 0.0000000000 0.6534000000 0.8172380000 0.0000000000 0.1776000000 0.0000000000 1.0000000000 1 1 0.7000000000 1.0000000000 FINISH ------------------------------------------------------------------- One- and two-electron integrals over symmetry-adapted AOs are calculated. Spherical harmonics are used. Integrals less than 0.10E-13 are neglected. Nuclear repulsion energy : 22.4115471040 a.u. required memory for a1 array 4030356 words required memory for a2 array 2092470 words GETMEM: Allocated 30 MB of memory in. @MOLECU-I, One electron integrals required 0.03000 seconds. @TWOEL-I, 14760 integrals of symmetry type I I I I @TWOEL-I, 37150 integrals of symmetry type I J I J @TWOEL-I, 21825 integrals of symmetry type I I J J @TWOEL-I, 16875 integrals of symmetry type I J K L @TWOEL-I, Total number of 2-e integrals 90610. @MOLECU-I, Two electron integrals required 0.30000 seconds. @CHECKOUT-I, Total execution time : 0.3300 seconds. in runit xvmol 0 GETMEM: Allocated 24 MB of memory in. @CHECKOUT-I, Total execution time : 0.0100 seconds. in runit xvmol2ja 0 scf called There are 40 functions in the AO basis. There are 4 irreducible representations. Irrep # of functions 1 15 2 5 3 15 4 5 Parameters for SCF calculation: SCF reference function: RHF Maximum number of iterations: 150 Full symmetry point group: C2h Computational point group: C2h Initial density matrix: MOREAD SCF convergence tolerance: 10**(-10) DIIS convergence acceleration: ON Latest start for DIIS: 8 DIIS order: 6 Alpha population by irrep: 3 1 3 0 Beta population by irrep: 3 1 3 0 Memory information: 123813 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. norm,i 1 2.00011846869689 norm,i 2 2.00000002750989 norm,i 3 2.34932998539554 norm,i 4 3.16657055710571 norm,i 5 2.66355650485693 norm,i 6 1.70790357384565 norm,i 7 1.69047543546177 norm,i 8 0.696126475984160 norm,i 9 26.9598259071681 norm,i 10 1.40318602614788 norm,i 11 8.85487512184308 norm,i 12 2.00001168867056 norm,i 13 2.08437249917743 norm,i 14 2.00014372646852 norm,i 15 2.00003129453370 norm,i 16 1.99988153130312 norm,i 17 1.02977471482870 norm,i 18 3.30387352401584 norm,i 19 2.59681397385212 norm,i 20 -1.29525003429250 norm,i 21 -0.157831953771413 norm,i 22 -8.44255290867037D-003 norm,i 23 2.34932998539554 norm,i 24 -2.22819790405600D-002 norm,i 25 1.70790357384565 norm,i 26 -0.928168738371230 norm,i 27 -1.58761927416997D-002 norm,i 28 -9.49787424992337D-002 norm,i 29 0.148073904947112 norm,i 30 -0.268343381045992 norm,i 31 0.152931785279533 norm,i 32 8.44255290867037D-003 norm,i 33 0.00000000000000D+000 norm,i 34 0.00000000000000D+000 norm,i 35 0.00000000000000D+000 norm,i 36 0.00000000000000D+000 norm,i 37 0.00000000000000D+000 norm,i 38 0.00000000000000D+000 norm,i 39 0.00000000000000D+000 norm,i 40 0.00000000000000D+000 -------------------------------------------------------------------- Iteration Total Energy Largest Density Difference -------------------------------------------------------------------- processed 14760 ao basis integrals from 25 buffers. processed 21825 ao basis integrals from 37 buffers. processed 37150 ao basis integrals from 62 buffers. 0 -76.7254697407 0.0000000000D+00 current occupation vector 3 1 3 0 3 1 3 0 processed 14760 ao basis integrals from 25 buffers. processed 21825 ao basis integrals from 37 buffers. processed 37150 ao basis integrals from 62 buffers. 1 -76.7260287283 0.1965569038D-03 largest error matrix element: -0.6999120258D-04 norm of error vector: 0.3644354260D-03 current occupation vector 3 1 3 0 3 1 3 0 processed 14760 ao basis integrals from 25 buffers. processed 21825 ao basis integrals from 37 buffers. processed 37150 ao basis integrals from 62 buffers. 2 -76.7260287574 0.5709872048D-04 largest error matrix element: 0.2007791408D-04 norm of error vector: 0.9108529890D-04 current occupation vector 3 1 3 0 3 1 3 0 processed 14760 ao basis integrals from 25 buffers. processed 21825 ao basis integrals from 37 buffers. processed 37150 ao basis integrals from 62 buffers. 3 -76.7260287599 0.1273812285D-04 largest error matrix element: 0.1164781134D-04 norm of error vector: 0.3490306828D-04 current occupation vector 3 1 3 0 3 1 3 0 processed 14760 ao basis integrals from 25 buffers. processed 21825 ao basis integrals from 37 buffers. processed 37150 ao basis integrals from 62 buffers. 4 -76.7260287604 0.7866506778D-05 largest error matrix element: 0.6019071294D-05 norm of error vector: 0.1401160918D-04 current occupation vector 3 1 3 0 3 1 3 0 sum over diagonal and offdiagdiagonal of C(T)*S*C for irrep 1 5.42899059041702D-014 -3.95350663681421D-014 reorthoganalization of MOs is carried out sum over diagonal and offdiagdiagonal of C(T)*S*C for irrep 1 -8.88178419700125D-016 2.33155100577098D-016 sum over diagonal and offdiagdiagonal of C(T)*S*C for irrep 2 4.44089209850063D-016 -4.26314869314553D-015 reorthoganalization of MOs is carried out sum over diagonal and offdiagdiagonal of C(T)*S*C for irrep 2 -1.11022302462516D-016 -1.74508268892173D-016 sum over diagonal and offdiagdiagonal of C(T)*S*C for irrep 3 1.60982338570648D-014 -6.55300537940085D-014 reorthoganalization of MOs is carried out sum over diagonal and offdiagdiagonal of C(T)*S*C for irrep 3 1.11022302462516D-016 2.14481888845984D-015 sum over diagonal and offdiagdiagonal of C(T)*S*C for irrep 4 1.55431223447522D-015 -1.69380784062726D-015 reorthoganalization of MOs is carried out sum over diagonal and offdiagdiagonal of C(T)*S*C for irrep 4 -1.11022302462516D-016 -4.71799733900809D-017 processed 14760 ao basis integrals from 25 buffers. processed 21825 ao basis integrals from 37 buffers. processed 37150 ao basis integrals from 62 buffers. 5 -76.7260287605 0.4214728921D-05 largest error matrix element: -0.2147110148D-05 norm of error vector: 0.5020182400D-05 current occupation vector 3 1 3 0 3 1 3 0 processed 14760 ao basis integrals from 25 buffers. processed 21825 ao basis integrals from 37 buffers. processed 37150 ao basis integrals from 62 buffers. 6 -76.7260287605 0.1902250832D-05 largest error matrix element: 0.3833071603D-06 norm of error vector: 0.1171522582D-05 current occupation vector 3 1 3 0 3 1 3 0 processed 14760 ao basis integrals from 25 buffers. processed 21825 ao basis integrals from 37 buffers. processed 37150 ao basis integrals from 62 buffers. 7 -76.7260287605 0.7489343777D-06 largest error matrix element: 0.3239296588D-07 norm of error vector: 0.1615001337D-06 current occupation vector 3 1 3 0 3 1 3 0 processed 14760 ao basis integrals from 25 buffers. processed 21825 ao basis integrals from 37 buffers. processed 37150 ao basis integrals from 62 buffers. 8 -76.7260287605 0.1497524919D-06 largest error matrix element: 0.6449917324D-08 norm of error vector: 0.2256063157D-07 current occupation vector 3 1 3 0 3 1 3 0 processed 14760 ao basis integrals from 25 buffers. processed 21825 ao basis integrals from 37 buffers. processed 37150 ao basis integrals from 62 buffers. 9 -76.7260287605 0.7543117631D-08 largest error matrix element: 0.1126378088D-08 norm of error vector: 0.3050900518D-08 current occupation vector 3 1 3 0 3 1 3 0 sum over diagonal and offdiagdiagonal of C(T)*S*C for irrep 1 5.27355936696949D-014 -4.43577482997213D-014 reorthoganalization of MOs is carried out sum over diagonal and offdiagdiagonal of C(T)*S*C for irrep 1 -7.77156117237610D-016 8.44311393533536D-016 sum over diagonal and offdiagdiagonal of C(T)*S*C for irrep 2 4.44089209850063D-016 -3.26622352499569D-015 reorthoganalization of MOs is carried out sum over diagonal and offdiagdiagonal of C(T)*S*C for irrep 2 -2.22044604925031D-016 3.81588872133654D-016 sum over diagonal and offdiagdiagonal of C(T)*S*C for irrep 3 2.24265050974282D-014 -6.51619526424543D-014 reorthoganalization of MOs is carried out sum over diagonal and offdiagdiagonal of C(T)*S*C for irrep 3 -1.11022302462516D-016 -1.50228385902241D-015 sum over diagonal and offdiagdiagonal of C(T)*S*C for irrep 4 1.33226762955019D-015 -1.24348699614936D-015 reorthoganalization of MOs is carried out sum over diagonal and offdiagdiagonal of C(T)*S*C for irrep 4 2.22044604925031D-016 -2.61769285480955D-016 processed 14760 ao basis integrals from 25 buffers. processed 21825 ao basis integrals from 37 buffers. processed 37150 ao basis integrals from 62 buffers. 10 -76.7260287605 0.1121688187D-08 largest error matrix element: -0.1414692193D-09 norm of error vector: 0.4421454726D-09 current occupation vector 3 1 3 0 3 1 3 0 processed 14760 ao basis integrals from 25 buffers. processed 21825 ao basis integrals from 37 buffers. processed 37150 ao basis integrals from 62 buffers. 11 -76.7260287605 0.1481308964D-09 largest error matrix element: -0.1843838773D-10 norm of error vector: 0.6434721773D-10 current occupation vector 3 1 3 0 3 1 3 0 SCF has converged. processed 14760 ao basis integrals from 25 buffers. processed 21825 ao basis integrals from 37 buffers. processed 37150 ao basis integrals from 62 buffers. E(SCF)= -76.7260287605 0.2425293300D-10 Eigenvector printing suppressed. @PUTMOS-I, Writing converged MOs to NEWMOS. @PUTMOS-I, Symmetry 1 Full 3 Partial 3 @PUTMOS-I, Symmetry 2 Full 1 Partial 1 @PUTMOS-I, Symmetry 3 Full 3 Partial 3 @PUTMOS-I, Symmetry 4 Full 1 Partial 1 @PUTMOS-I, NEWMOS already exists and will be deleted. @PRJDEN-I, Analyzing reference function density. Trace of projected alpha density matrix = 1.000000000 Alpha part of wavefunction is symmetric. ORBITAL EIGENVALUES (ALPHA) (1H = 27.2116080 eV) MO # E(hartree) E(eV) FULLSYM COMPSYM ---- -------------------- -------------------- ------- --------- 1 1 -11.3090940783 -307.7386348929 Ag Ag (1) 2 21 -11.3078961281 -307.7060367423 Bu Bu (3) 3 2 -1.0021475255 -27.2700456217 Ag Ag (1) 4 22 -0.7656842524 -20.8354997286 Bu Bu (3) 5 3 -0.5856912982 -15.9376020164 Ag Ag (1) 6 23 -0.4160741309 -11.3220461483 Bu Bu (3) 7 16 -0.3794281376 -10.3248497439 Au Au (2) +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ 8 4 0.0255167445 0.6943516475 Ag Ag (1) 9 36 0.1261202011 3.4319334724 Bg Bg (4) 10 24 0.2576884369 7.0121167312 Bu Bu (3) 11 5 0.3357162699 9.1353795364 Ag Ag (1) 12 25 0.3669019925 9.9839931955 Bu Bu (3) 13 6 0.4173948859 11.3579860156 Ag Ag (1) 14 26 0.4614740032 12.5574496771 Bu Bu (3) 15 17 0.4799496330 13.0602012729 Au Au (2) 16 7 0.5379583992 14.6387130795 Ag Ag (1) 17 37 0.5811043142 15.8127828046 Bg Bg (4) 18 27 0.7329965463 19.9460146831 Bu Bu (3) 19 8 0.7498065094 20.4034408084 Ag Ag (1) 20 28 1.0541566074 28.6852963705 Bu Bu (3) 21 29 1.1682772050 31.7907013378 Bu Bu (3) 22 9 1.2314778117 33.5104914735 Ag Ag (1) 23 18 1.2856012552 34.9832774013 Au Au (2) 24 38 1.3071298860 35.5691060624 Bg Bg (4) 25 10 1.4662640038 39.8994012971 Ag Ag (1) 26 30 1.4755958998 40.1533371908 Bu Bu (3) 27 19 1.5712693447 42.7567654696 Au Au (2) 28 11 1.7924318015 48.7749515483 Ag Ag (1) 29 31 1.8580470479 50.5604479130 Bu Bu (3) 30 39 1.9028807679 51.7804455266 Bg Bg (4) 31 32 2.1112079118 57.4493621020 Bu Bu (3) 32 12 2.1195101315 57.6752788507 Ag Ag (1) 33 20 2.2137311972 60.2391855563 Au Au (2) 34 40 2.3355962510 63.5553296286 Bg Bg (4) 35 13 2.4128149185 65.6565737400 Ag Ag (1) 36 33 2.5546630563 69.5164896596 Bu Bu (3) 37 34 2.8942959147 78.7584458655 Bu Bu (3) 38 14 2.9468171326 80.1876326597 Ag Ag (1) 39 15 23.8012397524 647.6700060573 Ag Ag (1) 40 35 24.1349059699 656.7496003706 Bu Bu (3) VSCF finished. @CHECKOUT-I, Total execution time : 0.0700 seconds. in runit xvscf 0 scf called here for findif GETMEM: Allocated 24 MB of memory in. Full RHF integral transformation Transformation of IIII integrals : 1 pass through the AO integral file was required. 14760 AO integrals were read. 14760 MO integrals were written to HF2. Transformation of IIJJ integrals : 1 pass through the AO integral file was required. 21825 AO integrals were read. 21825 MO integrals were written to HF2. Transformation of IJIJ integrals : 1 pass through the AO integral file was required. 37150 AO integrals were read. 37150 MO integrals were written to HF2. Transformation of IJKL integrals : 1 pass through the AO integral file was required. 16875 AO integrals were read. 16875 MO integrals were written to HF2. Summary of active molecular orbitals: ------------------------------------------------------------------------ Index Eigenvalue Symmetry Index Eigenvalue Symmetry ------------------------------------------------------------------------ 1 -11.3090941 1 21 1.2856013 2 2 -1.0021475 1 22 1.5712693 2 3 -0.5856913 1 23 2.2137312 2 4 -0.3794281 2 24 0.2576884 3 5 -11.3078961 3 25 0.3669020 3 6 -0.7656843 3 26 0.4614740 3 7 -0.4160741 3 27 0.7329965 3 8 0.0255167 1 28 1.0541566 3 9 0.3357163 1 29 1.1682772 3 10 0.4173949 1 30 1.4755959 3 11 0.5379584 1 31 1.8580470 3 12 0.7498065 1 32 2.1112079 3 13 1.2314778 1 33 2.5546631 3 14 1.4662640 1 34 2.8942959 3 15 1.7924318 1 35 24.1349060 3 16 2.1195101 1 36 0.1261202 4 17 2.4128149 1 37 0.5811043 4 18 2.9468171 1 38 1.3071299 4 19 23.8012398 1 39 1.9028808 4 20 0.4799496 2 40 2.3355963 4 ------------------------------------------------------------------------ @CHECKOUT-I, Total execution time : 0.0600 seconds. in runit xvtran 0 GETMEM: Allocated 24 MB of memory in. @GMOIAA-I, Processing MO integrals for spin case AA. @GMOIAA-I, Generation of integral list completed. TYPE NUMBER ---- -------- PPPP 41773 PPPH 34808 PPHH 7489 PHPH 4477 PHHH 1915 HHHH 148 TOTAL 90610 @FORMT2-I, Second-order MBPT correlation energies: ---------------------------------------------- E(SCF) = -76.726028760527 a.u. E2(AA) = -0.036532913769 a.u. E2(AB) = -0.253332270090 a.u. E2(TOT) = -0.326398097628 a.u. Total MBPT(2) energy = -77.052426858155 a.u. ---------------------------------------------- Largest T2 amplitudes for spin case AB: _ _ _ _ _ _ i j a b i j a b i j a b ----------------------------------------------------------------------------- [ 7 7 8 8]-0.13706 [ 4 4 36 36]-0.09883 [ 7 4 8 36]-0.08994 [ 4 7 36 8]-0.08994 [ 4 4 37 36]-0.04073 [ 4 4 36 37]-0.04073 [ 7 3 8 27]-0.03661 [ 3 7 27 8]-0.03661 [ 7 7 11 8] 0.03598 [ 7 7 8 11] 0.03598 [ 7 4 8 37]-0.03536 [ 4 7 37 8]-0.03536 [ 4 3 36 27]-0.03269 [ 3 4 27 36]-0.03269 [ 4 4 20 20]-0.03213 ----------------------------------------------------------------------------- Norm of T2AB vector ( 14747 symmetry allowed elements): 0.3491993757. ----------------------------------------------------------------------------- @CHECKOUT-I, Total execution time : 0.0500 seconds. in runit xintprc 0 GETMEM: Allocated 24 MB of memory in. Property integrals will be calculated. -------------------------------------------------------------- Property evaluated at Property type X Y Z -------------------------------------------------------------- Dipole moment ---- ---- ---- Quadrupole moment ---- ---- ---- Octopole moment ---- ---- ---- Relativisitic corr. ---- ---- ---- Second moment 0.0000000 0.0000000 0.0000000 Electron density 1.3056706 0.2312413 0.0000000 Electron density -1.3056706 -0.2312413 0.0000000 Electron density 2.6625821 -1.3501816 0.0000000 Electron density -2.6625821 1.3501816 0.0000000 Field gradient 1.3056706 0.2312413 0.0000000 Field gradient -1.3056706 -0.2312413 0.0000000 Field gradient 2.6625821 -1.3501816 0.0000000 Field gradient -2.6625821 1.3501816 0.0000000 Potential 1.3056706 0.2312413 0.0000000 Potential -1.3056706 -0.2312413 0.0000000 Potential 2.6625821 -1.3501816 0.0000000 Potential -2.6625821 1.3501816 0.0000000 -------------------------------------------------------------- @CHECKOUT-I, Total execution time : 0.2300 seconds. in runit xvprop 0 GETMEM: Allocated 24 MB of memory in. CC2 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 ----------------------------------------------------------------------------- [ 7 7 8 8]-0.13706 [ 4 4 36 36]-0.09883 [ 7 4 8 36]-0.08994 [ 4 7 36 8]-0.08994 [ 4 4 37 36]-0.04073 [ 4 4 36 37]-0.04073 [ 7 3 8 27]-0.03661 [ 3 7 27 8]-0.03661 [ 7 7 11 8] 0.03598 [ 7 7 8 11] 0.03598 [ 7 4 8 37]-0.03536 [ 4 7 37 8]-0.03536 [ 4 3 36 27]-0.03269 [ 3 4 27 36]-0.03269 [ 4 4 20 20]-0.03213 ----------------------------------------------------------------------------- Norm of T2AB vector ( 14747 symmetry allowed elements): 0.3491993757. ----------------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0365329 a.u. The AB contribution to the correlation energy is: -0.2533323 a.u. The total correlation energy is -0.326398097628 a.u. W(mnij) AB contribution = 0.0000000000 a.u. W(abef) AB contribution = 0.0000000000 a.u. W(mbej) AB contribution = 0.0000000000 a.u. After 1 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0007719717 0.0307736655 4 20 T2 AA 0.0000000000 0.0000000000 7 4 37 8 T2 AB 0.0000000000 0.0000000000 1 1 8 8 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0365191 a.u. The AB contribution to the correlation energy is: -0.2530896 a.u. The total correlation energy is -0.326127810937 a.u. Convergence information after 1 iterations: Largest element of residual vector : 0.30773666E-01. Largest element of DIIS residual : 0.30773666E-01. W(mnij) AB contribution = 0.0000053530 a.u. W(abef) AB contribution = 0.0000042292 a.u. W(mbej) AB contribution = 0.0001262779 a.u. After 2 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0001517725-0.0053208510 2 8 T2 AA 0.0000023682 0.0035351356 7 4 36 8 T2 AB 0.0000013262-0.0087982953 7 7 8 8 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0375528 a.u. The AB contribution to the correlation energy is: -0.2587108 a.u. The total correlation energy is -0.333816333492 a.u. Convergence information after 2 iterations: Largest element of residual vector : -0.87982953E-02. Largest element of DIIS residual : -0.89353449E-02. W(mnij) AB contribution = 0.0000102076 a.u. W(abef) AB contribution = 0.0000081230 a.u. W(mbej) AB contribution = 0.0001657919 a.u. After 3 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0001223254-0.0047408423 2 8 T2 AA 0.0000003783 0.0005416330 7 4 36 8 T2 AB 0.0000002193-0.0016201908 7 7 8 8 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0377281 a.u. The AB contribution to the correlation energy is: -0.2595584 a.u. The total correlation energy is -0.335014595060 a.u. Convergence information after 3 iterations: Largest element of residual vector : -0.47408423E-02. Largest element of DIIS residual : -0.22779288E-02. W(mnij) AB contribution = 0.0000217895 a.u. W(abef) AB contribution = 0.0000172573 a.u. W(mbej) AB contribution = 0.0002406522 a.u. After 4 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000222302-0.0013509312 3 8 T2 AA 0.0000000932-0.0000675514 6 4 36 8 T2 AB 0.0000000556-0.0002497754 7 7 8 8 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0379614 a.u. The AB contribution to the correlation energy is: -0.2607559 a.u. The total correlation energy is -0.336678699619 a.u. Convergence information after 4 iterations: Largest element of residual vector : -0.13509312E-02. Largest element of DIIS residual : -0.93006024E-03. W(mnij) AB contribution = 0.0000232568 a.u. W(abef) AB contribution = 0.0000183759 a.u. W(mbej) AB contribution = 0.0002499222 a.u. After 5 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000085373-0.0005828993 3 8 T2 AA 0.0000000396-0.0000547101 6 4 36 8 T2 AB 0.0000000195 0.0000713804 7 6 8 8 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0379754 a.u. The AB contribution to the correlation energy is: -0.2608014 a.u. The total correlation energy is -0.336752207436 a.u. Convergence information after 5 iterations: Largest element of residual vector : -0.58289929E-03. Largest element of DIIS residual : -0.33131073E-03. Largest T1 amplitudes for spin case AA: i a i a i a ----------------------------------------------------------------------------- [ 4 20 ] 0.03993 [ 2 8 ]-0.03543 [ 7 26 ] 0.03531 [ 7 27 ]-0.03281 [ 3 8 ]-0.02575 [ 4 22 ] 0.01473 [ 7 30 ] 0.01360 [ 7 29 ]-0.01305 [ 4 21 ] 0.01184 [ 3 11 ] 0.01088 [ 3 9 ] 0.00800 [ 2 11 ] 0.00750 [ 6 27 ] 0.00653 [ 3 16 ] 0.00626 [ 7 25 ] 0.00500 ----------------------------------------------------------------------------- Norm of T1AA vector ( 76 symmetry allowed elements): 0.0841402346. ----------------------------------------------------------------------------- Largest T2 amplitudes for spin case AB: _ _ _ _ _ _ i j a b i j a b i j a b ----------------------------------------------------------------------------- [ 7 7 8 8]-0.15022 [ 4 4 36 36]-0.10276 [ 7 4 8 36]-0.09642 [ 4 7 36 8]-0.09642 [ 4 4 37 36]-0.04475 [ 4 4 36 37]-0.04475 [ 7 7 11 8] 0.04139 [ 7 7 8 11] 0.04139 [ 7 4 8 37]-0.04020 [ 4 7 37 8]-0.04020 [ 7 3 8 27]-0.03997 [ 3 7 27 8]-0.03997 [ 4 3 36 27]-0.03467 [ 3 4 27 36]-0.03467 [ 4 4 37 37]-0.03243 ----------------------------------------------------------------------------- Norm of T2AB vector ( 14747 symmetry allowed elements): 0.3670353782. ----------------------------------------------------------------------------- W(mnij) AB contribution = 0.0000237056 a.u. W(abef) AB contribution = 0.0000187050 a.u. W(mbej) AB contribution = 0.0002532882 a.u. After 6 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000033288-0.0002328049 3 8 T2 AA 0.0000000135-0.0000191535 6 4 36 8 T2 AB 0.0000000068 0.0000272656 7 6 8 8 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0379788 a.u. The AB contribution to the correlation energy is: -0.2608075 a.u. The total correlation energy is -0.336765091432 a.u. Convergence information after 6 iterations: Largest element of residual vector : -0.23280485E-03. Largest element of DIIS residual : -0.11351467E-03. W(mnij) AB contribution = 0.0000238452 a.u. W(abef) AB contribution = 0.0000188072 a.u. W(mbej) AB contribution = 0.0002548470 a.u. After 7 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000008126-0.0000478864 3 8 T2 AA 0.0000000075-0.0000104595 6 4 36 8 T2 AB 0.0000000039 0.0000176430 7 6 8 8 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0379801 a.u. The AB contribution to the correlation energy is: -0.2608071 a.u. The total correlation energy is -0.336767384037 a.u. Convergence information after 7 iterations: Largest element of residual vector : -0.47886447E-04. Largest element of DIIS residual : 0.16502202E-04. W(mnij) AB contribution = 0.0000238523 a.u. W(abef) AB contribution = 0.0000188119 a.u. W(mbej) AB contribution = 0.0002551800 a.u. After 8 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000002624-0.0000139698 3 8 T2 AA 0.0000000007-0.0000008848 6 4 36 8 T2 AB 0.0000000005 0.0000022506 7 7 8 8 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0379803 a.u. The AB contribution to the correlation energy is: -0.2608054 a.u. The total correlation energy is -0.336766021847 a.u. Convergence information after 8 iterations: Largest element of residual vector : -0.13969809E-04. Largest element of DIIS residual : 0.62888154E-05. W(mnij) AB contribution = 0.0000238640 a.u. W(abef) AB contribution = 0.0000188213 a.u. W(mbej) AB contribution = 0.0002553256 a.u. After 9 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000625 0.0000021956 2 8 T2 AA 0.0000000005-0.0000005278 6 4 36 8 T2 AB 0.0000000002 0.0000008507 7 6 8 8 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0379805 a.u. The AB contribution to the correlation energy is: -0.2608056 a.u. The total correlation energy is -0.336766528294 a.u. Convergence information after 9 iterations: Largest element of residual vector : 0.21955590E-05. Largest element of DIIS residual : 0.19316727E-05. W(mnij) AB contribution = 0.0000238625 a.u. W(abef) AB contribution = 0.0000188205 a.u. W(mbej) AB contribution = 0.0002553251 a.u. After 10 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000268-0.0000014283 3 8 T2 AA 0.0000000001 0.0000000845 7 3 24 8 T2 AB 0.0000000001 0.0000001179 7 6 8 8 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0379805 a.u. The AB contribution to the correlation energy is: -0.2608055 a.u. The total correlation energy is -0.336766450468 a.u. Convergence information after 10 iterations: Largest element of residual vector : -0.14283359E-05. Largest element of DIIS residual : -0.46007129E-06. Largest T1 amplitudes for spin case AA: i a i a i a ----------------------------------------------------------------------------- [ 4 20 ] 0.03989 [ 2 8 ]-0.03538 [ 7 26 ] 0.03528 [ 7 27 ]-0.03274 [ 3 8 ]-0.02633 [ 4 22 ] 0.01473 [ 7 30 ] 0.01359 [ 7 29 ]-0.01304 [ 4 21 ] 0.01187 [ 3 11 ] 0.01098 [ 3 9 ] 0.00797 [ 2 11 ] 0.00750 [ 6 27 ] 0.00652 [ 3 16 ] 0.00627 [ 7 25 ] 0.00499 ----------------------------------------------------------------------------- Norm of T1AA vector ( 76 symmetry allowed elements): 0.0842520474. ----------------------------------------------------------------------------- Largest T2 amplitudes for spin case AB: _ _ _ _ _ _ i j a b i j a b i j a b ----------------------------------------------------------------------------- [ 7 7 8 8]-0.15020 [ 4 4 36 36]-0.10276 [ 7 4 8 36]-0.09642 [ 4 7 36 8]-0.09642 [ 4 4 37 36]-0.04475 [ 4 4 36 37]-0.04475 [ 7 7 11 8] 0.04139 [ 7 7 8 11] 0.04139 [ 7 4 8 37]-0.04019 [ 4 7 37 8]-0.04019 [ 7 3 8 27]-0.03999 [ 3 7 27 8]-0.03999 [ 4 3 36 27]-0.03468 [ 3 4 27 36]-0.03468 [ 4 4 37 37]-0.03243 ----------------------------------------------------------------------------- Norm of T2AB vector ( 14747 symmetry allowed elements): 0.3670230578. ----------------------------------------------------------------------------- W(mnij) AB contribution = 0.0000238643 a.u. W(abef) AB contribution = 0.0000188220 a.u. W(mbej) AB contribution = 0.0002553421 a.u. After 11 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000066-0.0000002793 3 8 T2 AA 0.0000000000 0.0000000238 7 2 27 8 T2 AB 0.0000000000-0.0000001035 7 7 8 8 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0379805 a.u. The AB contribution to the correlation energy is: -0.2608056 a.u. The total correlation energy is -0.336766574935 a.u. Convergence information after 11 iterations: Largest element of residual vector : -0.27932064E-06. Largest element of DIIS residual : -0.18781499E-06. W(mnij) AB contribution = 0.0000238647 a.u. W(abef) AB contribution = 0.0000188223 a.u. W(mbej) AB contribution = 0.0002553453 a.u. After 12 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000027-0.0000001601 3 8 T2 AA 0.0000000000 0.0000000075 7 6 9 8 T2 AB 0.0000000000-0.0000000178 7 7 8 8 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0379805 a.u. The AB contribution to the correlation energy is: -0.2608056 a.u. The total correlation energy is -0.336766608799 a.u. Convergence information after 12 iterations: Largest element of residual vector : -0.16014661E-06. Largest element of DIIS residual : -0.40213743E-07. W(mnij) AB contribution = 0.0000238650 a.u. W(abef) AB contribution = 0.0000188225 a.u. W(mbej) AB contribution = 0.0002553469 a.u. After 13 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000009-0.0000000615 3 8 T2 AA 0.0000000000-0.0000000016 4 3 36 24 T2 AB 0.0000000000-0.0000000037 7 7 8 8 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0379805 a.u. The AB contribution to the correlation energy is: -0.2608056 a.u. The total correlation energy is -0.336766628015 a.u. Convergence information after 13 iterations: Largest element of residual vector : -0.61479630E-07. Largest element of DIIS residual : -0.19869715E-07. W(mnij) AB contribution = 0.0000238651 a.u. W(abef) AB contribution = 0.0000188226 a.u. W(mbej) AB contribution = 0.0002553474 a.u. After 14 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000002-0.0000000155 3 8 T2 AA 0.0000000000-0.0000000014 6 4 36 8 T2 AB 0.0000000000 0.0000000023 7 7 8 8 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0379805 a.u. The AB contribution to the correlation energy is: -0.2608056 a.u. The total correlation energy is -0.336766631677 a.u. Convergence information after 14 iterations: Largest element of residual vector : -0.15515220E-07. Largest element of DIIS residual : -0.22794534E-08. W(mnij) AB contribution = 0.0000238651 a.u. W(abef) AB contribution = 0.0000188226 a.u. W(mbej) AB contribution = 0.0002553475 a.u. After 15 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000001-0.0000000035 3 8 T2 AA 0.0000000000-0.0000000001 7 4 36 10 T2 AB 0.0000000000 0.0000000002 7 7 10 8 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0379805 a.u. The AB contribution to the correlation energy is: -0.2608056 a.u. The total correlation energy is -0.336766632053 a.u. Convergence information after 15 iterations: Largest element of residual vector : -0.35433219E-08. Largest element of DIIS residual : 0.88139505E-09. Largest T1 amplitudes for spin case AA: i a i a i a ----------------------------------------------------------------------------- [ 4 20 ] 0.03989 [ 2 8 ]-0.03539 [ 7 26 ] 0.03528 [ 7 27 ]-0.03274 [ 3 8 ]-0.02633 [ 4 22 ] 0.01473 [ 7 30 ] 0.01359 [ 7 29 ]-0.01304 [ 4 21 ] 0.01187 [ 3 11 ] 0.01098 [ 3 9 ] 0.00797 [ 2 11 ] 0.00750 [ 6 27 ] 0.00652 [ 3 16 ] 0.00627 [ 7 25 ] 0.00499 ----------------------------------------------------------------------------- Norm of T1AA vector ( 76 symmetry allowed elements): 0.0842526931. ----------------------------------------------------------------------------- Largest T2 amplitudes for spin case AB: _ _ _ _ _ _ i j a b i j a b i j a b ----------------------------------------------------------------------------- [ 7 7 8 8]-0.15020 [ 4 4 36 36]-0.10276 [ 7 4 8 36]-0.09642 [ 4 7 36 8]-0.09642 [ 4 4 37 36]-0.04475 [ 4 4 36 37]-0.04475 [ 7 7 11 8] 0.04139 [ 7 7 8 11] 0.04139 [ 7 4 8 37]-0.04019 [ 4 7 37 8]-0.04019 [ 7 3 8 27]-0.03999 [ 3 7 27 8]-0.03999 [ 4 3 36 27]-0.03468 [ 3 4 27 36]-0.03468 [ 4 4 37 37]-0.03243 ----------------------------------------------------------------------------- Norm of T2AB vector ( 14747 symmetry allowed elements): 0.3670232740. ----------------------------------------------------------------------------- W(mnij) AB contribution = 0.0000238651 a.u. W(abef) AB contribution = 0.0000188226 a.u. W(mbej) AB contribution = 0.0002553476 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 7 24 T2 AA 0.0000000000-0.0000000001 6 4 36 8 T2 AB 0.0000000000 0.0000000001 7 6 8 8 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0379805 a.u. The AB contribution to the correlation energy is: -0.2608056 a.u. The total correlation energy is -0.336766632094 a.u. Convergence information after 16 iterations: Largest element of residual vector : -0.31495025E-09. Largest element of DIIS residual : -0.32809079E-09. W(mnij) AB contribution = 0.0000238651 a.u. W(abef) AB contribution = 0.0000188226 a.u. W(mbej) AB contribution = 0.0002553476 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 2 8 T2 AA 0.0000000000 0.0000000000 6 4 36 8 T2 AB 0.0000000000 0.0000000000 7 6 8 8 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0379805 a.u. The AB contribution to the correlation energy is: -0.2608056 a.u. The total correlation energy is -0.336766632062 a.u. Convergence information after 17 iterations: Largest element of residual vector : 0.13237607E-09. Largest element of DIIS residual : -0.65146521E-10. W(mnij) AB contribution = 0.0000238651 a.u. W(abef) AB contribution = 0.0000188226 a.u. W(mbej) AB contribution = 0.0002553476 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 7 24 T2 AA 0.0000000000 0.0000000000 7 4 36 8 T2 AB 0.0000000000 0.0000000000 2 7 25 8 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0379805 a.u. The AB contribution to the correlation energy is: -0.2608056 a.u. The total correlation energy is -0.336766632055 a.u. Convergence information after 18 iterations: Largest element of residual vector : -0.34345640E-10. Largest element of DIIS residual : -0.22200140E-10. Amplitude equations converged in 18iterations. The AA contribution to the correlation energy is: -0.0379805 a.u. The AB contribution to the correlation energy is: -0.2608056 a.u. The total correlation energy is -0.336766632052 a.u. The CC iterations have converged. Summary of iterative solution of CC equations ----------------------------------------------------------- Correlation Total Iteration Energy Energy ----------------------------------------------------------- 0 -0.326398097628 -77.052426858155 DIIS 1 -0.326127810937 -77.052156571464 DIIS 2 -0.333816333492 -77.059845094019 DIIS 3 -0.335014595060 -77.061043355587 DIIS 4 -0.336678699619 -77.062707460146 DIIS 5 -0.336752207436 -77.062780967963 DIIS 6 -0.336765091432 -77.062793851959 DIIS 7 -0.336767384037 -77.062796144565 DIIS 8 -0.336766021847 -77.062794782374 DIIS 9 -0.336766528294 -77.062795288822 DIIS 10 -0.336766450468 -77.062795210996 DIIS 11 -0.336766574935 -77.062795335462 DIIS 12 -0.336766608799 -77.062795369326 DIIS 13 -0.336766628015 -77.062795388543 DIIS 14 -0.336766631677 -77.062795392204 DIIS 15 -0.336766632053 -77.062795392581 DIIS 16 -0.336766632094 -77.062795392621 DIIS 17 -0.336766632062 -77.062795392589 DIIS 18 -0.336766632052 -77.062795392580 DIIS ----------------------------------------------------------- A miracle has come to pass. The CC iterations have converged. @CHECKOUT-I, Total execution time : 0.8600 seconds. in runit xvcc 0 GETMEM: Allocated 24 MB of memory in. Hbar is calculated for a CC2 wave function. @hbarijka: xnorm( 1 ) = 0.899690939459813 @hbarijka: xnorm( 4 ) = 3.62393800405134 Calculation of Hbar completed. @CHECKOUT-I, Total execution time : 0.1100 seconds. in runit xlambda 0 GETMEM: Allocated 24 MB of memory in. EOMEE-CC2 excitation energies will be evaluated. @SETMET-I, Maximum overlap method used for root searches. @PARSEINP-I, Input particle-hole excitations used as initial guesses. @PARSEINP-I, Starting vectors supplied for 1 roots. ----------------------------------------------------------------------- Root Element I J A B Spin Case Weight ----------------------------------------------------------------------- 1 1 4 0 8 0 AA 1.0000 Guess vectors transform as symmetry 2. ----------------------------------------------------------------------- @SETMET-I, VPROP property integrals are used. @SETMET-I, A total of 1 final states will be studied. Summary of active alpha molecular orbitals: ------------------------------------------------------------------------------ Orbital Symm. Eigenvalue ------------------------------------------------------------------------------ 1 1 -11.3091 1.737 0.086 0.032 0.302 0.000 0.000 2 1 -1.0021 1.957 0.942 0.814 -0.245 0.000 0.000 3 1 -0.5857 5.079 1.089 0.562 -1.259 0.000 0.000 4 2 -0.3794 2.112 0.897 2.561 0.178 0.000 0.000 5 3 -11.3079 1.738 0.086 0.032 0.302 0.000 0.000 6 3 -0.7657 5.614 1.231 0.704 -1.422 0.000 0.000 7 3 -0.4161 2.625 2.602 0.898 1.181 0.000 0.000 8 1 0.0255 5.124 3.010 1.008 1.566 0.000 0.000 9 1 0.3357 5.227 8.180 2.085 -0.080 0.000 0.000 10 1 0.4174 12.397 2.399 2.115 -0.595 0.000 0.000 11 1 0.5380 5.833 5.843 2.137 1.957 0.000 0.000 12 1 0.7498 3.831 1.551 3.227 0.122 0.000 0.000 13 1 1.2315 7.177 4.126 0.992 -3.439 0.000 0.000 14 1 1.4663 6.324 2.235 0.802 -1.657 0.000 0.000 15 1 1.7924 3.925 1.765 1.185 -0.799 0.000 0.000 16 1 2.1195 4.621 1.653 0.647 -0.520 0.000 0.000 17 1 2.4128 6.003 2.015 0.398 -2.255 0.000 0.000 18 1 2.9468 4.709 2.036 0.474 -1.098 0.000 0.000 19 1 23.8012 1.791 0.147 0.098 0.285 0.000 0.000 20 2 0.4799 3.212 2.227 6.614 0.202 0.000 0.000 21 2 1.2856 5.074 1.268 1.217 -1.746 0.000 0.000 22 2 1.5713 3.346 1.135 1.131 0.137 0.000 0.000 23 2 2.2137 4.231 1.635 1.203 -1.381 0.000 0.000 24 3 0.2577 16.140 3.327 2.522 0.926 0.000 0.000 25 3 0.3669 9.841 3.952 1.887 -1.546 0.000 0.000 26 3 0.4615 2.283 7.273 2.942 0.021 0.000 0.000 27 3 0.7330 3.377 1.065 0.812 0.166 0.000 0.000 28 3 1.0542 7.235 2.593 2.307 -0.419 0.000 0.000 29 3 1.1683 7.301 3.567 1.290 -1.958 0.000 0.000 30 3 1.4756 5.496 1.821 0.898 -0.930 0.000 0.000 31 3 1.8580 5.720 2.013 0.534 -1.819 0.000 0.000 32 3 2.1112 5.598 2.324 0.900 -1.944 0.000 0.000 33 3 2.5547 4.099 1.129 0.525 0.006 0.000 0.000 34 3 2.8943 5.481 2.054 0.540 -2.194 0.000 0.000 35 3 24.1349 1.832 0.149 0.086 0.303 0.000 0.000 36 4 0.1261 4.770 1.307 3.545 0.534 0.000 0.000 37 4 0.5811 5.822 1.784 5.018 0.789 0.000 0.000 38 4 1.3071 4.299 1.618 1.196 -1.272 0.000 0.000 39 4 1.9029 4.801 1.722 1.377 -1.653 0.000 0.000 40 4 2.3356 3.649 0.753 1.171 0.132 0.000 0.000 ------------------------------------------------------------------------------ @DOEOMEE-I, Excitation energies computed by the EOMEE-CC2/CC2-LR method. @DOEOMEE-I, right-hand eigenvectors will be computed. Beginning symmetry block 2. 1 roots requested. @DOEOMEE-I, Matrix dimension for diagonalization: 11973 ________________________________________________________________________ Subspace Eigenvalue Iteration Dimension (a.u.) (eV) Overlap Residual ________________________________________________________________________ @NEWGES-I, Using user-supplied guess. newges 1 1 0.2089727D+00 0.5686481D+01 .000000D+00 .223167D+00 2 2 0.1411092D+00 0.3839806D+01 .973738D+00 .659232D-01 3 3 0.1391735D+00 0.3787134D+01 .998707D+00 .208574D-01 4 4 0.1389007D+00 0.3779710D+01 .999768D+00 .428965D-02 L-O-C-K-I-N-G O-N R-O-O-T 5 5 0.1389186D+00 0.3780196D+01 .999990D+00 .136358D-02 6 6 0.1389100D+00 0.3779963D+01 .999998D+00 .420261D-03 7 7 0.1389081D+00 0.3779913D+01 .100000D+01 .987979D-04 8 8 0.1389082D+00 0.3779914D+01 .100000D+01 .332215D-04 9 9 0.1389081D+00 0.3779912D+01 .100000D+01 .802960D-05 10 10 0.1389081D+00 0.3779912D+01 .100000D+01 .244057D-05 11 11 0.1389081D+00 0.3779912D+01 .100000D+01 .653819D-06 12 12 0.1389081D+00 0.3779912D+01 .100000D+01 .118336D-06 13 13 0.1389081D+00 0.3779912D+01 .100000D+01 .227798D-07 14 14 0.1389081D+00 0.3779912D+01 .100000D+01 .423599D-08 15 15 0.1389081D+00 0.3779912D+01 .100000D+01 .100497D-08 16 16 0.1389081D+00 0.3779912D+01 .100000D+01 .222655D-09 17 17 0.1389081D+00 0.3779912D+01 .100000D+01 .663950D-10 Converged eigenvalue: 0.138908126088486 a.u. Total EOMEE-CC2 electronic energy -76.923887266491304 a.u. 4 0 8 0 -0.6879084901 AA 4 0 11 0 0.0845653227 AA 7 0 36 0 0.0608929059 AA 4 0 12 0 -0.0286492066 AA 4 0 10 0 -0.0230629328 AA 7 4 8 27 -0.0217542378 ABAB 4 7 27 8 -0.0217542378 ABAB 7 4 8 26 0.0194972465 ABAB 4 7 26 8 0.0194972465 ABAB 4 4 36 26 0.0184718109 ABAB 4 4 26 36 0.0184718109 ABAB 7 4 8 30 0.0182984946 ABAB 4 7 30 8 0.0182984946 ABAB 7 0 37 0 0.0156128493 AA 4 4 20 11 -0.0155612780 ABAB 4 4 11 20 -0.0155612780 ABAB 7 4 8 29 -0.0153879540 ABAB 4 7 29 8 -0.0153879540 ABAB 4 4 22 8 0.0153351953 ABAB 4 4 8 22 0.0153351953 ABAB 4 4 36 27 -0.0146651941 ABAB 4 4 27 36 -0.0146651941 ABAB 6 2 36 8 -0.0142932225 ABAB 2 6 8 36 -0.0142932225 ABAB 7 4 26 11 -0.0135226476 ABAB 4 7 11 26 -0.0135226476 ABAB 7 4 8 25 0.0134094396 ABAB 4 7 25 8 0.0134094396 ABAB 4 2 12 8 0.0129877236 ABAB 2 4 8 12 0.0129877236 ABAB Eigenvector is saved on CCRE_2_1 @RNORM-I, Processing right-hand wavefunction. lenc2ab 11934 18 1 0.1389081D+00 0.3779912D+01 .000000D+00 .336550D-01 19 2 0.1389081D+00 0.3779912D+01 .999676D+00 .184693D-01 20 3 0.1389081D+00 0.3779912D+01 .999988D+00 .633143D-02 21 4 0.1389081D+00 0.3779912D+01 .999998D+00 .172904D-02 22 5 0.1389081D+00 0.3779912D+01 .999998D+00 .367862D-03 23 6 0.1389081D+00 0.3779912D+01 .100000D+01 .152793D-03 24 7 0.1389081D+00 0.3779912D+01 .100000D+01 .300489D-04 25 8 0.1389081D+00 0.3779912D+01 .100000D+01 .767433D-05 26 9 0.1389081D+00 0.3779912D+01 .100000D+01 .277264D-05 27 10 0.1389081D+00 0.3779912D+01 .100000D+01 .642930D-06 28 11 0.1389081D+00 0.3779912D+01 .100000D+01 .866668D-07 29 12 0.1389081D+00 0.3779912D+01 .100000D+01 .207544D-07 30 13 0.1389081D+00 0.3779912D+01 .100000D+01 .504450D-08 31 14 0.1389081D+00 0.3779912D+01 .100000D+01 .106878D-08 32 15 0.1389081D+00 0.3779912D+01 .100000D+01 .237373D-09 33 16 0.1389081D+00 0.3779912D+01 .100000D+01 .670029D-10 Converged eigenvalue: 0.138908126088514 a.u. Total EOMEE-CC2 electronic energy -76.923887266491277 a.u. 4 0 8 0 -0.6886160068 AA 4 0 11 0 0.0725019440 AA 7 0 36 0 0.0687893737 AA 4 0 12 0 -0.0238867896 AA 7 4 8 27 -0.0213401852 ABAB 4 7 27 8 -0.0213401852 ABAB 7 4 8 26 0.0203196675 ABAB 4 7 26 8 0.0203196675 ABAB 4 4 36 26 0.0199323771 ABAB 4 4 26 36 0.0199323771 ABAB 4 0 10 0 -0.0197301685 AA 7 4 8 30 0.0178724307 ABAB 4 7 30 8 0.0178724307 ABAB 7 0 37 0 0.0168673855 AA 4 4 20 11 -0.0164915393 ABAB 4 4 11 20 -0.0164915393 ABAB 7 4 8 29 -0.0149462747 ABAB 4 7 29 8 -0.0149462747 ABAB 6 0 36 0 0.0147842581 AA 4 4 22 8 0.0146208006 ABAB 4 4 8 22 0.0146208006 ABAB 7 4 26 11 -0.0144395000 ABAB 4 7 11 26 -0.0144395000 ABAB 6 2 36 8 -0.0143244567 ABAB 2 6 8 36 -0.0143244567 ABAB 4 4 36 27 -0.0137775990 ABAB 4 4 27 36 -0.0137775990 ABAB 7 4 8 25 0.0137589776 ABAB 4 7 25 8 0.0137589776 ABAB 4 2 12 8 0.0134454577 ABAB Eigenvector is saved on CCLE_2_1 lenc2ab 11934 <0|PSI> = 0.0000000 = 0.9698674 = 0.0301326 1.00000000000000 should be one One-density contributions to E = 0.468497707837589 Sum of reference state and one-density contributions to E = -76.2575310526897 @CALCXI-I, Norm of xi amplitudes: 1.3891752264. @CLCZETA2-I, Using DIIS algorithm to solve ZETA equations. Convergence criterion : .10000D-09. Maximum subspace dimension : 5. Maximum number of iterations : 50. ----------------------------------------------------------------------- R E S I D U A L ----------------------------------------------------------------------- Subspace Current DIIS Iteration Dimension Iterate Extrapolant ----------------------------------------------------------------------- RMS Max RMS Max ----------------------------------------------------------------------- 1 1 0.4528509E-010.9610379E-02 0.4528509E-010.9610379E-02 2 2 0.1505893E-010.2601490E-02 0.1486088E-010.2541963E-02 3 3 0.5673241E-020.1175993E-02 0.3051426E-020.8886870E-03 4 4 0.1872620E-020.5090150E-03 0.1172126E-020.2383235E-03 5 5 0.5419106E-030.1563546E-03 0.2749418E-030.1154312E-03 6 5 0.1720782E-030.2476872E-04 0.1148538E-030.2651311E-04 7 5 0.6163252E-040.1421990E-04 0.2416785E-040.1010237E-04 8 5 0.1704904E-040.3057008E-05 0.1126145E-040.3043454E-05 9 5 0.6935740E-050.1386072E-05 0.2398166E-050.8784528E-06 10 5 0.1603773E-050.3720403E-06 0.9685267E-060.1567450E-06 11 5 0.4283749E-060.8595546E-07 0.2020611E-060.5160334E-07 12 5 0.9848975E-070.1693207E-07 0.5726474E-070.1126168E-07 13 5 0.2836363E-070.3502380E-08 0.1700918E-070.1982579E-08 14 5 0.7535096E-080.9823444E-09 0.2902013E-080.8500383E-09 15 5 0.1408988E-080.2087248E-09 0.9695833E-090.1329621E-09 16 5 0.4605451E-090.7504446E-10 0.2623228E-090.4448809E-10 @CLCZETA2-I, Zeta equations have converged. Most recent DIIS extrapolant used as solution vector. ----------------------------------------------------------------------- norm of zeta amplitudes 0.210433809090437 One-density contributions to E = 0.676211218062248 Sum of reference state and one-density contributions to E = -76.0498175424651 ------------------------------------------------------------------------ Excited state properties ------------------------------------------------------------------------ Dipole moment 0.000000000000 0.000000000000 0.000000000000 Second moment of charge distribution : XX : 43.905382 YY : 15.062651 ZZ : 9.247382 XY : 0.000000 YZ : 0.000000 YZ : 0.000000 Spherical average : 22.738472 ------------------------------------------------------------------------ Response Excited state properties ------------------------------------------------------------------------ Dipole moment 0.000000000000 0.000000000000 0.000000000000 Second moment of charge distribution : XX : 43.842739 YY : 14.973762 ZZ : 9.167026 XY : 0.000000 YZ : 0.000000 YZ : 0.000000 Spherical average : 22.661176 Total one-electron energy 0.6762112181 a.u. in tpdaibj out of tpdaibj @CHECKOUT-I, Total execution time : 1.0300 seconds. in runit xvee 0 GETMEM: Allocated 24 MB of memory in. EOM-CC2 density and intermediates are calculated. The iterative expansion of D(ai) converged after 13 iterations. ---------------------------------------------------------------------- Natural orbital occupation numbers ---------------------------------------------------------------------- 1.99951 1.99950 1.97920 1.97179 1.96046 1.93618 0.99649 0.98425 0.03755 0.02480 0.01673 0.01592 0.01300 0.01014 0.00767 0.00742 0.00619 0.00511 0.00454 0.00363 0.00343 0.00248 0.00242 0.00179 0.00178 0.00120 0.00105 0.00103 0.00064 0.00061 0.00058 0.00053 0.00051 0.00048 0.00041 0.00031 0.00028 0.00016 0.00015 0.00009 Trace of density matrix : 14.0000000000. ---------------------------------------------------------------------- Density calculation successfully completed. @CHECKOUT-I, Total execution time : 0.1400 seconds. in runit xdens 0 GETMEM: Allocated 24 MB of memory in. CC2 MO gammas will be sorted to Mulliken order. @CHECKOUT-I, Total execution time : 0.0600 seconds. in runit xanti 0 GETMEM: Allocated 24 MB of memory in. CC2 MO gammas will be transformed to the AO basis. @CHECKOUT-I, Total execution time : 0.0300 seconds. in runit xbcktrn 0 GETMEM: Allocated 24 MB of memory in. One- and two-electron integral derivatives are calculated for RHF-CC/MBPT gradients and dipole moments. Spherical gaussians are used. 2 types of atoms 2 symmetry operations Reflection in the XY-plane Rotation about the Z-axis 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 1 CGTO's of s type 1 CGTO's of p type 1 CGTO's of d type Atomic type number 2 -------------------- 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 coordinates ------------------------------------ 0 1 2 3 C #1 x 1 0 7 0 C #1 y 2 0 8 0 C #1 z 0 5 0 11 H #2 x 3 0 9 0 H #2 y 4 0 10 0 H #2 z 0 6 0 12 Cartesian Coordinates --------------------- Total number of coordinates: 12 1 C #1 1 x 1.3056705543 2 y 0.2312413387 3 z 0.0000000000 4 C #1 2 x -1.3056705543 5 y -0.2312413387 6 z 0.0000000000 7 H #2 1 x 2.6625821008 8 y -1.3501815850 9 z 0.0000000000 10 H #2 2 x -2.6625821008 11 y 1.3501815850 12 z 0.0000000000 Symmetry Coordinates -------------------- Number of coordinates in each symmetry: 4 2 4 2 Symmetry 1 1 C #1 x 1 - 4 2 C #1 y 2 - 5 3 H #2 x 7 - 10 4 H #2 y 8 - 11 Symmetry 2 5 C #1 z 3 + 6 6 H #2 z 9 + 12 Symmetry 3 7 C #1 x 1 + 4 8 C #1 y 2 + 5 9 H #2 x 7 + 10 10 H #2 y 8 + 11 Symmetry 4 11 C #1 z 3 - 6 12 H #2 z 9 - 12 Symmmetry Orbitals ------------------ Number of orbitals in each symmetry: 16 5 16 5 Symmetry 1 1 C #1 s 1 + 2 2 C #1 s 3 + 4 3 C #1 s 5 + 6 4 C #1 s 7 + 8 5 C #1 x 9 - 10 6 C #1 x 11 - 12 7 C #1 y 13 - 14 8 C #1 y 15 - 16 9 C #1 xx 21 + 22 10 C #1 xy 23 + 24 11 C #1 yy 27 + 28 12 C #1 zz 31 + 32 13 H #2 s 33 + 34 14 H #2 s 35 + 36 15 H #2 x 37 - 38 16 H #2 y 39 - 40 Symmetry 2 17 C #1 z 17 + 18 18 C #1 z 19 + 20 19 C #1 xz 25 - 26 20 C #1 yz 29 - 30 21 H #2 z 41 + 42 Symmetry 3 22 C #1 s 1 - 2 23 C #1 s 3 - 4 24 C #1 s 5 - 6 25 C #1 s 7 - 8 26 C #1 x 9 + 10 27 C #1 x 11 + 12 28 C #1 y 13 + 14 29 C #1 y 15 + 16 30 C #1 xx 21 - 22 31 C #1 xy 23 - 24 32 C #1 yy 27 - 28 33 C #1 zz 31 - 32 34 H #2 s 33 - 34 35 H #2 s 35 - 36 36 H #2 x 37 + 38 37 H #2 y 39 + 40 Symmetry 4 38 C #1 z 17 - 18 39 C #1 z 19 - 20 40 C #1 xz 25 + 26 41 C #1 yz 29 + 30 42 H #2 z 41 - 42 Translational redundant coordinates are : ----------------------------------------- perturbation 1 in 3 (x-translation) perturbation number: 7 perturbation 2 in 3 (y-translation) perturbation number: 8 perturbation 1 in 2 (z-translation) perturbation number: 5 relation for x-direction : 1 = - ( 3 ) relation for y-direction : 2 = - ( 4 ) relation for z-direction : 1 = - ( 2 ) 4 2 4 2 Translational invariance is used. Nuclear repulsion gradient -------------------------- C #1 x -8.9603910427 C #1 y -3.6911328003 H #2 x -2.5290888989 H #2 y 2.3143398455 C #1 1 -4.4801955214 -1.8455664001 0.0000000000 C #1 2 4.4801955214 1.8455664001 0.0000000000 H #2 1 -1.2645444494 1.1571699228 0.0000000000 H #2 2 1.2645444494 -1.1571699228 0.0000000000 Kinetic energy integral gradient -------------------------------- C #1 x -0.7626669527 C #1 y -0.8473408078 H #2 x -0.5596671922 H #2 y 0.6128050298 C #1 1 -0.3813334764 -0.4236704039 0.0000000000 C #1 2 0.3813334764 0.4236704039 0.0000000000 H #2 1 -0.2798335961 0.3064025149 0.0000000000 H #2 2 0.2798335961 -0.3064025149 0.0000000000 Nuclear attraction integral gradient ------------------------------------ C #1 x 20.2668122549 C #1 y 10.4499334997 H #2 x 6.6782414723 H #2 y -6.5671703884 C #1 1 10.1334061274 5.2249667498 0.0000000000 C #1 2 -10.1334061274 -5.2249667498 0.0000000000 H #2 1 3.3391207362 -3.2835851942 0.0000000000 H #2 2 -3.3391207362 3.2835851942 0.0000000000 Reorthonormalization gradient ----------------------------- C #1 x -0.3337410976 C #1 y -0.5350279327 H #2 x -0.2927038150 H #2 y 0.3633984097 C #1 1 -0.1668705488 -0.2675139663 0.0000000000 C #1 2 0.1668705488 0.2675139663 0.0000000000 H #2 1 -0.1463519075 0.1816992049 0.0000000000 H #2 2 0.1463519075 -0.1816992049 0.0000000000 Electronic contributions to dipole moment ----------------------------------------- All components zero by symmetry Conversion factor used: 1 Debye = 2.54177000 a.u. Evaluation of 1e integral derivatives required 0.02 seconds. Sort of Gammas required for CC/MBPT gradients. Sort performed in core. Sort of Gammas required 0.02 seconds. Two-electron integral gradient ------------------------------ C #1 x -10.2086097316 C #1 y -5.3766710071 H #2 x -3.2972241114 H #2 y 3.2770906254 C #1 1 -5.1043048658 -2.6883355036 0.0000000000 C #1 2 5.1043048658 2.6883355036 0.0000000000 H #2 1 -1.6486120557 1.6385453127 0.0000000000 H #2 2 1.6486120557 -1.6385453127 0.0000000000 Evaluation of 2e integral derivatives required 0.63 seconds. Molecular gradient ------------------ C #1 x 0.0014034302 C #1 y -0.0002390481 H #2 x -0.0004425452 H #2 y 0.0004635221 C #1 1 0.0007017151 -0.0001195241 0.0000000000 C #1 2 -0.0007017151 0.0001195241 0.0000000000 H #2 1 -0.0002212726 0.0002317610 0.0000000000 H #2 2 0.0002212726 -0.0002317610 0.0000000000 Molecular gradient norm 0.156E-02 Total dipole moment ------------------- All components zero by symmetry Conversion factor used: 1 Debye = 2.54177000 a.u. cpu in psphcrt 0.00000000000000D+000 cpu in intexp 2.99999862909317D-002 cpu in dfock 0.00000000000000D+000 cpu in drsym2 0.00000000000000D+000 cpu in dplunk 0.00000000000000D+000 @CHECKOUT-I, Total execution time : 0.6500 seconds. in runit xvdint 0 @GTFLGS-W, Keyword ZETA_CONV not known and is ignored. JODA beginning optimization cycle # 5. Retrieving information from last optimization cycle. Internal coordinate forces and energy gradients (atomic units): R dV/dR R dV/dR R dV/dR [RCC ] 2.65198 0.0004927 [RCH ] 2.08377 -0.0003200 [A ] 2.10465 -0.0000354 [RCH ] 2.08377 -0.0003200 [A ] 2.10465 -0.0000354 [D180 ] 3.14159 0.0000000 Hessian from cycle 4 read. BFGS update using last two gradients and previous step. Optimization cycle 5. Updating structure with Newton-Raphson step. @EFOL-I, Current internal coordinate Hessian written to FCMINT. There are 3 independent internal coordinates which will be optimized. Hessian matrix in totally symmetric symmetry coordinates: RCC RCH A RCC 0.545082 0.020888 0.062243 RCH 0.020888 0.450027 0.118362 A 0.062243 0.118362 0.246562 The eigenvectors of the Hessian matrix: 1 2 3 RCC 0.134301 0.509710 0.849799 RCH 0.396165 -0.813672 0.425431 A -0.908304 -0.279524 0.311206 The eigenvalues of the Hessian matrix: 0.18573 0.47760 0.57833 Gradients along Hessian eigenvectors: -0.00007 0.00063 0.00021 There are 0 negative eigenvalues. Summary of Optimization Cycle: The maximum unscaled step is: 0.00120. Scale factor set to: 1.00000. Forces are in hartree/bohr and hartree/radian. Parameter values are in Angstroms and degrees. -------------------------------------------------------------------------- Parameter dV/dR Step Rold Rnew -------------------------------------------------------------------------- RCC 0.0004926536 -0.0004955237 1.4033665561 1.4028710323 RCH -0.0003199772 0.0003997119 1.1026846349 1.1030843467 A -0.0000354463 -0.0029614271 120.5874001384 120.5844387113 -------------------------------------------------------------------------- Minimum force: 0.000035446 / RMS force: 0.000339779 Updating structure... Rotational constants (in cm-1): 1.0010644580 1.0910724136 12.1348585978 Rotational constants (in MHz): 30011.1616511333 32709.5326550867 363793.9596173385 ---------------------------------------------------------------- Z-matrix Atomic Coordinates (in bohr) Symbol Number X Y Z ---------------------------------------------------------------- C 6 1.30516868 0.23139021 0.00000000 C 6 -1.30516868 -0.23139021 0.00000000 H 1 2.66276973 -1.35043636 0.00000000 H 1 -2.66276973 1.35043636 0.00000000 ---------------------------------------------------------------- Interatomic distance matrix (Angstroms) C C H H [ 1] [ 2] [ 3] [ 4] C [ 1] 0.00000 C [ 2] 1.40287 0.00000 H [ 3] 1.10308 2.18165 0.00000 H [ 4] 2.18165 1.10308 3.15986 0.00000 Rotational constants (in cm-1): 12.1348585978 1.0910724136 1.0010644580 Rotational constants (in MHz): 363793.9596173384 32709.5326550867 30011.1616511333 @GTFLGS-W, Keyword ZETA_CONV not known and is ignored. There are 40 basis functions. in runit xjoda 0 Serial version of molecule started ------------------------------------------------------------------- input from MOL file ------------------------------------------------------------------- INTGRL 1 0 1 0 0 0 0 0 0 *** ACES2 Program System (Release V0.1) *** Acetylene, CCSD/DZP excited-state geometry optimization 2 2 Z XY 0.10E-08 0 0 9999.00 3.00 6.00000000 1 3 1 1 1 C #1 1.305168678408 0.231390213500 0.000000000000 9 4 4232.6098633000 0.0020290000 0.0000000000 0.000000000 0.0000000000 634.8820190000 0.0155350000 0.0000000000 0.000000000 0.0000000000 146.0970001000 0.0754110000 0.0000000000 0.000000000 0.0000000000 42.4973984000 0.2571210000 0.0000000000 0.000000000 0.0000000000 14.1892004000 0.5965550000 0.0000000000 0.000000000 0.0000000000 1.9665999000 0.2425170000 0.0000000000 0.000000000 0.0000000000 5.1476998000 0.0000000000 1.0000000000 0.000000000 0.0000000000 0.4962000000 0.0000000000 0.0000000000 1.000000000 0.0000000000 0.1533000000 0.0000000000 0.0000000000 0.000000000 1.0000000000 5 2 18.1557007000 0.0185340000 0.0000000000 3.9863999000 0.1154420000 0.0000000000 1.1429000000 0.3862060000 0.0000000000 0.3594000000 0.6400890000 0.0000000000 0.1146000000 0.0000000000 1.0000000000 1 1 0.6540000000 1.0000000000 1.00000000 1 2 1 1 H #2 2.662769728366 -1.350436359501 0.000000000000 4 2 19.2406000000 0.0328280000 0.0000000000 2.8992000000 0.2312080000 0.0000000000 0.6534000000 0.8172380000 0.0000000000 0.1776000000 0.0000000000 1.0000000000 1 1 0.7000000000 1.0000000000 FINISH ------------------------------------------------------------------- One- and two-electron integrals over symmetry-adapted AOs are calculated. Spherical harmonics are used. Integrals less than 0.10E-13 are neglected. Nuclear repulsion energy : 22.4144326341 a.u. required memory for a1 array 4030356 words required memory for a2 array 2092470 words GETMEM: Allocated 30 MB of memory in. @MOLECU-I, One electron integrals required 0.03000 seconds. @TWOEL-I, 14760 integrals of symmetry type I I I I @TWOEL-I, 37150 integrals of symmetry type I J I J @TWOEL-I, 21825 integrals of symmetry type I I J J @TWOEL-I, 16875 integrals of symmetry type I J K L @TWOEL-I, Total number of 2-e integrals 90610. @MOLECU-I, Two electron integrals required 0.31000 seconds. @CHECKOUT-I, Total execution time : 0.3400 seconds. in runit xvmol 0 GETMEM: Allocated 24 MB of memory in. @CHECKOUT-I, Total execution time : 0.0100 seconds. in runit xvmol2ja 0 scf called There are 40 functions in the AO basis. There are 4 irreducible representations. Irrep # of functions 1 15 2 5 3 15 4 5 Parameters for SCF calculation: SCF reference function: RHF Maximum number of iterations: 150 Full symmetry point group: C2h Computational point group: C2h Initial density matrix: MOREAD SCF convergence tolerance: 10**(-10) DIIS convergence acceleration: ON Latest start for DIIS: 8 DIIS order: 6 Alpha population by irrep: 3 1 3 0 Beta population by irrep: 3 1 3 0 Memory information: 123813 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. norm,i 1 2.00011905519318 norm,i 2 2.00000002786376 norm,i 3 2.34976062801180 norm,i 4 3.16701466924632 norm,i 5 2.66359670426623 norm,i 6 1.70701737053394 norm,i 7 1.69018706401947 norm,i 8 0.695797632856695 norm,i 9 26.9612461871546 norm,i 10 1.40293349756617 norm,i 11 8.85261471311549 norm,i 12 2.00001166292292 norm,i 13 2.08432194950407 norm,i 14 2.00014340865080 norm,i 15 2.00003123535394 norm,i 16 1.99988094480682 norm,i 17 1.02985488589622 norm,i 18 3.30420236714331 norm,i 19 2.59706650243383 norm,i 20 -1.29462856553068 norm,i 21 -0.158360415609924 norm,i 22 -8.43607685068793D-003 norm,i 23 2.34976062801180 norm,i 24 -2.23353100880889D-002 norm,i 25 1.70701737053394 norm,i 26 -0.928813774328474 norm,i 27 -1.58448612464717D-002 norm,i 28 -9.46423285662514D-002 norm,i 29 0.147977278176954 norm,i 30 -0.267952048069559 norm,i 31 0.152698585377715 norm,i 32 8.43607685068793D-003 norm,i 33 0.00000000000000D+000 norm,i 34 0.00000000000000D+000 norm,i 35 0.00000000000000D+000 norm,i 36 0.00000000000000D+000 norm,i 37 0.00000000000000D+000 norm,i 38 0.00000000000000D+000 norm,i 39 0.00000000000000D+000 norm,i 40 0.00000000000000D+000 -------------------------------------------------------------------- Iteration Total Energy Largest Density Difference -------------------------------------------------------------------- processed 14760 ao basis integrals from 25 buffers. processed 21825 ao basis integrals from 37 buffers. processed 37150 ao basis integrals from 62 buffers. 0 -76.7262091779 0.0000000000D+00 current occupation vector 3 1 3 0 3 1 3 0 processed 14760 ao basis integrals from 25 buffers. processed 21825 ao basis integrals from 37 buffers. processed 37150 ao basis integrals from 62 buffers. 1 -76.7261733223 0.9051998754D-04 largest error matrix element: 0.9275812570D-04 norm of error vector: 0.3658227191D-03 current occupation vector 3 1 3 0 3 1 3 0 processed 14760 ao basis integrals from 25 buffers. processed 21825 ao basis integrals from 37 buffers. processed 37150 ao basis integrals from 62 buffers. 2 -76.7261733585 0.6131662521D-04 largest error matrix element: -0.5611384705D-04 norm of error vector: 0.1563151716D-03 current occupation vector 3 1 3 0 3 1 3 0 processed 14760 ao basis integrals from 25 buffers. processed 21825 ao basis integrals from 37 buffers. processed 37150 ao basis integrals from 62 buffers. 3 -76.7261733659 0.2514478139D-04 largest error matrix element: -0.3499245053D-04 norm of error vector: 0.7545138112D-04 current occupation vector 3 1 3 0 3 1 3 0 processed 14760 ao basis integrals from 25 buffers. processed 21825 ao basis integrals from 37 buffers. processed 37150 ao basis integrals from 62 buffers. 4 -76.7261733699 0.2868287926D-04 largest error matrix element: -0.8797506478D-05 norm of error vector: 0.2165539723D-04 current occupation vector 3 1 3 0 3 1 3 0 sum over diagonal and offdiagdiagonal of C(T)*S*C for irrep 1 1.37667655053519D-014 -2.82766558639198D-015 reorthoganalization of MOs is carried out sum over diagonal and offdiagdiagonal of C(T)*S*C for irrep 1 3.33066907387547D-016 -2.01830667443499D-016 sum over diagonal and offdiagdiagonal of C(T)*S*C for irrep 2 -4.10782519111308D-015 -2.96669266369319D-016 reorthoganalization of MOs is carried out sum over diagonal and offdiagdiagonal of C(T)*S*C for irrep 2 1.11022302462516D-015 1.48757726141813D-016 sum over diagonal and offdiagdiagonal of C(T)*S*C for irrep 3 -8.10462807976364D-015 2.91049156715659D-014 reorthoganalization of MOs is carried out sum over diagonal and offdiagdiagonal of C(T)*S*C for irrep 3 5.55111512312578D-016 -8.85452869094340D-016 sum over diagonal and offdiagdiagonal of C(T)*S*C for irrep 4 -3.33066907387547D-016 -2.95976464886870D-015 reorthoganalization of MOs is carried out sum over diagonal and offdiagdiagonal of C(T)*S*C for irrep 4 3.33066907387547D-016 -1.24805725506050D-016 processed 14760 ao basis integrals from 25 buffers. processed 21825 ao basis integrals from 37 buffers. processed 37150 ao basis integrals from 62 buffers. 5 -76.7261733702 0.8738294003D-05 largest error matrix element: 0.1014358864D-05 norm of error vector: 0.4202353116D-05 current occupation vector 3 1 3 0 3 1 3 0 processed 14760 ao basis integrals from 25 buffers. processed 21825 ao basis integrals from 37 buffers. processed 37150 ao basis integrals from 62 buffers. 6 -76.7261733702 0.1733791741D-05 largest error matrix element: 0.1792931460D-06 norm of error vector: 0.5461136856D-06 current occupation vector 3 1 3 0 3 1 3 0 processed 14760 ao basis integrals from 25 buffers. processed 21825 ao basis integrals from 37 buffers. processed 37150 ao basis integrals from 62 buffers. 7 -76.7261733702 0.1992495474D-06 largest error matrix element: 0.2043742637D-07 norm of error vector: 0.7334569063D-07 current occupation vector 3 1 3 0 3 1 3 0 processed 14760 ao basis integrals from 25 buffers. processed 21825 ao basis integrals from 37 buffers. processed 37150 ao basis integrals from 62 buffers. 8 -76.7261733702 0.2254711207D-07 largest error matrix element: -0.2672717221D-08 norm of error vector: 0.8700116985D-08 current occupation vector 3 1 3 0 3 1 3 0 processed 14760 ao basis integrals from 25 buffers. processed 21825 ao basis integrals from 37 buffers. processed 37150 ao basis integrals from 62 buffers. 9 -76.7261733702 0.2586179160D-08 largest error matrix element: 0.5325905141D-09 norm of error vector: 0.1498039571D-08 current occupation vector 3 1 3 0 3 1 3 0 sum over diagonal and offdiagdiagonal of C(T)*S*C for irrep 1 1.53210777398272D-014 -1.28804301129194D-016 reorthoganalization of MOs is carried out sum over diagonal and offdiagdiagonal of C(T)*S*C for irrep 1 6.66133814775094D-016 1.16187988663999D-015 sum over diagonal and offdiagdiagonal of C(T)*S*C for irrep 2 -3.33066907387547D-016 -2.23649711184255D-015 reorthoganalization of MOs is carried out sum over diagonal and offdiagdiagonal of C(T)*S*C for irrep 2 0.00000000000000D+000 4.32084635405101D-016 sum over diagonal and offdiagdiagonal of C(T)*S*C for irrep 3 -1.22124532708767D-014 3.36196724293636D-014 reorthoganalization of MOs is carried out sum over diagonal and offdiagdiagonal of C(T)*S*C for irrep 3 6.66133814775094D-016 -1.18538433107237D-015 sum over diagonal and offdiagdiagonal of C(T)*S*C for irrep 4 2.22044604925031D-016 -6.97546005154240D-016 reorthoganalization of MOs is carried out sum over diagonal and offdiagdiagonal of C(T)*S*C for irrep 4 -7.77156117237610D-016 1.40712196927208D-016 processed 14760 ao basis integrals from 25 buffers. processed 21825 ao basis integrals from 37 buffers. processed 37150 ao basis integrals from 62 buffers. 10 -76.7261733702 0.5225572752D-09 largest error matrix element: -0.9567564370D-10 norm of error vector: 0.2627862318D-09 current occupation vector 3 1 3 0 3 1 3 0 SCF has converged. processed 14760 ao basis integrals from 25 buffers. processed 21825 ao basis integrals from 37 buffers. processed 37150 ao basis integrals from 62 buffers. E(SCF)= -76.7261733702 0.9745315666D-10 Eigenvector printing suppressed. @PUTMOS-I, Writing converged MOs to NEWMOS. @PUTMOS-I, Symmetry 1 Full 3 Partial 3 @PUTMOS-I, Symmetry 2 Full 1 Partial 1 @PUTMOS-I, Symmetry 3 Full 3 Partial 3 @PUTMOS-I, Symmetry 4 Full 1 Partial 1 @PUTMOS-I, NEWMOS already exists and will be deleted. @PRJDEN-I, Analyzing reference function density. Trace of projected alpha density matrix = 1.000000000 Alpha part of wavefunction is symmetric. ORBITAL EIGENVALUES (ALPHA) (1H = 27.2116080 eV) MO # E(hartree) E(eV) FULLSYM COMPSYM ---- -------------------- -------------------- ------- --------- 1 1 -11.3090186179 -307.7365814938 Ag Ag (1) 2 21 -11.3078180143 -307.7039111392 Bu Bu (3) 3 2 -1.0022386054 -27.2725240522 Ag Ag (1) 4 22 -0.7654680863 -20.8296175002 Bu Bu (3) 5 3 -0.5856126027 -15.9354605840 Ag Ag (1) 6 23 -0.4161064121 -11.3229245718 Bu Bu (3) 7 16 -0.3795131937 -10.3271642570 Au Au (2) +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ 8 4 0.0255710341 0.6958289550 Ag Ag (1) 9 36 0.1262511457 3.4354966856 Bg Bg (4) 10 24 0.2577020275 7.0124865518 Bu Bu (3) 11 5 0.3356317424 9.1330794065 Ag Ag (1) 12 25 0.3667258196 9.9791992455 Bu Bu (3) 13 6 0.4173430448 11.3565753356 Ag Ag (1) 14 26 0.4615441517 12.5593585301 Bu Bu (3) 15 17 0.4798960595 13.0587434510 Au Au (2) 16 7 0.5380353701 14.6408075823 Ag Ag (1) 17 37 0.5811930866 15.8151984445 Bg Bg (4) 18 27 0.7335181794 19.9602091584 Bu Bu (3) 19 8 0.7498401609 20.4043565201 Ag Ag (1) 20 28 1.0542382540 28.6875181076 Bu Bu (3) 21 29 1.1682898976 31.7910467249 Bu Bu (3) 22 9 1.2312884417 33.5053384094 Ag Ag (1) 23 18 1.2856808404 34.9854430424 Au Au (2) 24 38 1.3070315361 35.5664298042 Bg Bg (4) 25 10 1.4662702418 39.8995710406 Ag Ag (1) 26 30 1.4755991917 40.1534267704 Bu Bu (3) 27 19 1.5713927658 42.7601239583 Au Au (2) 28 11 1.7923336490 48.7722806622 Ag Ag (1) 29 31 1.8580329878 50.5600653162 Bu Bu (3) 30 39 1.9027072000 51.7757224651 Bg Bg (4) 31 32 2.1109762355 57.4430578189 Bu Bu (3) 32 12 2.1195835834 57.6772775958 Ag Ag (1) 33 20 2.2136218278 60.2362094395 Au Au (2) 34 40 2.3358592761 63.5624869642 Bg Bg (4) 35 13 2.4124539845 65.6467521442 Ag Ag (1) 36 33 2.5549726883 69.5249152444 Bu Bu (3) 37 34 2.8937088031 78.7424696166 Bu Bu (3) 38 14 2.9463233854 80.1741970039 Ag Ag (1) 39 15 23.8010161979 647.6639227792 Ag Ag (1) 40 35 24.1353346863 656.7612664332 Bu Bu (3) VSCF finished. @CHECKOUT-I, Total execution time : 0.0800 seconds. in runit xvscf 0 scf called here for findif GETMEM: Allocated 24 MB of memory in. Full RHF integral transformation Transformation of IIII integrals : 1 pass through the AO integral file was required. 14760 AO integrals were read. 14760 MO integrals were written to HF2. Transformation of IIJJ integrals : 1 pass through the AO integral file was required. 21825 AO integrals were read. 21825 MO integrals were written to HF2. Transformation of IJIJ integrals : 1 pass through the AO integral file was required. 37150 AO integrals were read. 37150 MO integrals were written to HF2. Transformation of IJKL integrals : 1 pass through the AO integral file was required. 16875 AO integrals were read. 16875 MO integrals were written to HF2. Summary of active molecular orbitals: ------------------------------------------------------------------------ Index Eigenvalue Symmetry Index Eigenvalue Symmetry ------------------------------------------------------------------------ 1 -11.3090186 1 21 1.2856808 2 2 -1.0022386 1 22 1.5713928 2 3 -0.5856126 1 23 2.2136218 2 4 -0.3795132 2 24 0.2577020 3 5 -11.3078180 3 25 0.3667258 3 6 -0.7654681 3 26 0.4615442 3 7 -0.4161064 3 27 0.7335182 3 8 0.0255710 1 28 1.0542383 3 9 0.3356317 1 29 1.1682899 3 10 0.4173430 1 30 1.4755992 3 11 0.5380354 1 31 1.8580330 3 12 0.7498402 1 32 2.1109762 3 13 1.2312884 1 33 2.5549727 3 14 1.4662702 1 34 2.8937088 3 15 1.7923336 1 35 24.1353347 3 16 2.1195836 1 36 0.1262511 4 17 2.4124540 1 37 0.5811931 4 18 2.9463234 1 38 1.3070315 4 19 23.8010162 1 39 1.9027072 4 20 0.4798961 2 40 2.3358593 4 ------------------------------------------------------------------------ @CHECKOUT-I, Total execution time : 0.0700 seconds. in runit xvtran 0 GETMEM: Allocated 24 MB of memory in. @GMOIAA-I, Processing MO integrals for spin case AA. @GMOIAA-I, Generation of integral list completed. TYPE NUMBER ---- -------- PPPP 41773 PPPH 34808 PPHH 7489 PHPH 4477 PHHH 1915 HHHH 148 TOTAL 90610 @FORMT2-I, Second-order MBPT correlation energies: ---------------------------------------------- E(SCF) = -76.726173370237 a.u. E2(AA) = -0.036526824148 a.u. E2(AB) = -0.253299686889 a.u. E2(TOT) = -0.326353335186 a.u. Total MBPT(2) energy = -77.052526705423 a.u. ---------------------------------------------- Largest T2 amplitudes for spin case AB: _ _ _ _ _ _ i j a b i j a b i j a b ----------------------------------------------------------------------------- [ 7 7 8 8]-0.13701 [ 4 4 36 36]-0.09874 [ 7 4 8 36]-0.08989 [ 4 7 36 8]-0.08989 [ 4 4 37 36]-0.04072 [ 4 4 36 37]-0.04072 [ 7 3 8 27]-0.03659 [ 3 7 27 8]-0.03659 [ 7 7 11 8] 0.03598 [ 7 7 8 11] 0.03598 [ 7 4 8 37]-0.03536 [ 4 7 37 8]-0.03536 [ 4 3 36 27]-0.03266 [ 3 4 27 36]-0.03266 [ 4 4 20 20]-0.03213 ----------------------------------------------------------------------------- Norm of T2AB vector ( 14747 symmetry allowed elements): 0.3491219147. ----------------------------------------------------------------------------- @CHECKOUT-I, Total execution time : 0.0400 seconds. in runit xintprc 0 GETMEM: Allocated 24 MB of memory in. Property integrals will be calculated. -------------------------------------------------------------- Property evaluated at Property type X Y Z -------------------------------------------------------------- Dipole moment ---- ---- ---- Quadrupole moment ---- ---- ---- Octopole moment ---- ---- ---- Relativisitic corr. ---- ---- ---- Second moment 0.0000000 0.0000000 0.0000000 Electron density 1.3051687 0.2313902 0.0000000 Electron density -1.3051687 -0.2313902 0.0000000 Electron density 2.6627697 -1.3504364 0.0000000 Electron density -2.6627697 1.3504364 0.0000000 Field gradient 1.3051687 0.2313902 0.0000000 Field gradient -1.3051687 -0.2313902 0.0000000 Field gradient 2.6627697 -1.3504364 0.0000000 Field gradient -2.6627697 1.3504364 0.0000000 Potential 1.3051687 0.2313902 0.0000000 Potential -1.3051687 -0.2313902 0.0000000 Potential 2.6627697 -1.3504364 0.0000000 Potential -2.6627697 1.3504364 0.0000000 -------------------------------------------------------------- @CHECKOUT-I, Total execution time : 0.2400 seconds. in runit xvprop 0 GETMEM: Allocated 24 MB of memory in. CC2 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 ----------------------------------------------------------------------------- [ 7 7 8 8]-0.13701 [ 4 4 36 36]-0.09874 [ 7 4 8 36]-0.08989 [ 4 7 36 8]-0.08989 [ 4 4 37 36]-0.04072 [ 4 4 36 37]-0.04072 [ 7 3 8 27]-0.03659 [ 3 7 27 8]-0.03659 [ 7 7 11 8] 0.03598 [ 7 7 8 11] 0.03598 [ 7 4 8 37]-0.03536 [ 4 7 37 8]-0.03536 [ 4 3 36 27]-0.03266 [ 3 4 27 36]-0.03266 [ 4 4 20 20]-0.03213 ----------------------------------------------------------------------------- Norm of T2AB vector ( 14747 symmetry allowed elements): 0.3491219147. ----------------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0365268 a.u. The AB contribution to the correlation energy is: -0.2532997 a.u. The total correlation energy is -0.326353335186 a.u. W(mnij) AB contribution = 0.0000000000 a.u. W(abef) AB contribution = 0.0000000000 a.u. W(mbej) AB contribution = 0.0000000000 a.u. After 1 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0007710949 0.0307361501 4 20 T2 AA 0.0000000000 0.0000000000 4 3 36 27 T2 AB 0.0000000000 0.0000000000 1 1 8 8 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0365129 a.u. The AB contribution to the correlation energy is: -0.2530575 a.u. The total correlation energy is -0.326083397583 a.u. Convergence information after 1 iterations: Largest element of residual vector : 0.30736150E-01. Largest element of DIIS residual : 0.30736150E-01. W(mnij) AB contribution = 0.0000053287 a.u. W(abef) AB contribution = 0.0000042092 a.u. W(mbej) AB contribution = 0.0001259147 a.u. After 2 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0001515071-0.0053153720 2 8 T2 AA 0.0000023641 0.0035274567 7 4 36 8 T2 AB 0.0000013242-0.0087823281 7 7 8 8 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0375444 a.u. The AB contribution to the correlation energy is: -0.2586692 a.u. The total correlation energy is -0.333758010681 a.u. Convergence information after 2 iterations: Largest element of residual vector : -0.87823281E-02. Largest element of DIIS residual : -0.89194652E-02. W(mnij) AB contribution = 0.0000101572 a.u. W(abef) AB contribution = 0.0000080813 a.u. W(mbej) AB contribution = 0.0001652130 a.u. After 3 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0001220506-0.0047351654 2 8 T2 AA 0.0000003773 0.0005401355 7 4 36 8 T2 AB 0.0000002188-0.0016163715 7 7 8 8 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0377192 a.u. The AB contribution to the correlation energy is: -0.2595152 a.u. The total correlation energy is -0.334953616263 a.u. Convergence information after 3 iterations: Largest element of residual vector : -0.47351654E-02. Largest element of DIIS residual : -0.22644554E-02. W(mnij) AB contribution = 0.0000216610 a.u. W(abef) AB contribution = 0.0000171518 a.u. W(mbej) AB contribution = 0.0002396351 a.u. After 4 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000221453-0.0013438078 3 8 T2 AA 0.0000000929-0.0000668360 6 4 36 8 T2 AB 0.0000000555-0.0002492221 7 7 8 8 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0379516 a.u. The AB contribution to the correlation energy is: -0.2607093 a.u. The total correlation energy is -0.336612493456 a.u. Convergence information after 4 iterations: Largest element of residual vector : -0.13438078E-02. Largest element of DIIS residual : -0.92712298E-03. W(mnij) AB contribution = 0.0000231142 a.u. W(abef) AB contribution = 0.0000182593 a.u. W(mbej) AB contribution = 0.0002488153 a.u. After 5 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000085043-0.0005802544 3 8 T2 AA 0.0000000395-0.0000544794 6 4 36 8 T2 AB 0.0000000194 0.0000710313 7 6 8 8 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0379656 a.u. The AB contribution to the correlation energy is: -0.2607545 a.u. The total correlation energy is -0.336685655015 a.u. Convergence information after 5 iterations: Largest element of residual vector : -0.58025444E-03. Largest element of DIIS residual : -0.33055618E-03. Largest T1 amplitudes for spin case AA: i a i a i a ----------------------------------------------------------------------------- [ 4 20 ] 0.03988 [ 2 8 ]-0.03540 [ 7 26 ] 0.03531 [ 7 27 ]-0.03272 [ 3 8 ]-0.02561 [ 4 22 ] 0.01473 [ 7 30 ] 0.01360 [ 7 29 ]-0.01303 [ 4 21 ] 0.01183 [ 3 11 ] 0.01085 [ 3 9 ] 0.00800 [ 2 11 ] 0.00750 [ 6 27 ] 0.00652 [ 3 16 ] 0.00625 [ 7 25 ] 0.00496 ----------------------------------------------------------------------------- Norm of T1AA vector ( 76 symmetry allowed elements): 0.0840115849. ----------------------------------------------------------------------------- Largest T2 amplitudes for spin case AB: _ _ _ _ _ _ i j a b i j a b i j a b ----------------------------------------------------------------------------- [ 7 7 8 8]-0.15014 [ 4 4 36 36]-0.10266 [ 7 4 8 36]-0.09635 [ 4 7 36 8]-0.09635 [ 4 4 37 36]-0.04474 [ 4 4 36 37]-0.04474 [ 7 7 11 8] 0.04139 [ 7 7 8 11] 0.04139 [ 7 4 8 37]-0.04019 [ 4 7 37 8]-0.04019 [ 7 3 8 27]-0.03994 [ 3 7 27 8]-0.03994 [ 4 3 36 27]-0.03463 [ 3 4 27 36]-0.03463 [ 4 4 37 37]-0.03244 ----------------------------------------------------------------------------- Norm of T2AB vector ( 14747 symmetry allowed elements): 0.3669196030. ----------------------------------------------------------------------------- W(mnij) AB contribution = 0.0000235583 a.u. W(abef) AB contribution = 0.0000185847 a.u. W(mbej) AB contribution = 0.0002521500 a.u. After 6 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000033214-0.0002323927 3 8 T2 AA 0.0000000134-0.0000190686 6 4 36 8 T2 AB 0.0000000067 0.0000271256 7 6 8 8 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0379689 a.u. The AB contribution to the correlation energy is: -0.2607607 a.u. The total correlation energy is -0.336698460764 a.u. Convergence information after 6 iterations: Largest element of residual vector : -0.23239273E-03. Largest element of DIIS residual : -0.11375410E-03. W(mnij) AB contribution = 0.0000236966 a.u. W(abef) AB contribution = 0.0000186858 a.u. W(mbej) AB contribution = 0.0002536998 a.u. After 7 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000008119-0.0000479568 3 8 T2 AA 0.0000000075-0.0000104534 6 4 36 8 T2 AB 0.0000000039 0.0000176255 7 6 8 8 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0379702 a.u. The AB contribution to the correlation energy is: -0.2607602 a.u. The total correlation energy is -0.336700746347 a.u. Convergence information after 7 iterations: Largest element of residual vector : -0.47956762E-04. Largest element of DIIS residual : 0.16463171E-04. W(mnij) AB contribution = 0.0000237037 a.u. W(abef) AB contribution = 0.0000186906 a.u. W(mbej) AB contribution = 0.0002540331 a.u. After 8 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000002624-0.0000139895 3 8 T2 AA 0.0000000007-0.0000008835 6 4 36 8 T2 AB 0.0000000005 0.0000022408 7 7 8 8 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0379704 a.u. The AB contribution to the correlation energy is: -0.2607586 a.u. The total correlation energy is -0.336699390217 a.u. Convergence information after 8 iterations: Largest element of residual vector : -0.13989503E-04. Largest element of DIIS residual : 0.62816996E-05. W(mnij) AB contribution = 0.0000237154 a.u. W(abef) AB contribution = 0.0000186999 a.u. W(mbej) AB contribution = 0.0002541785 a.u. After 9 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000624 0.0000021932 2 8 T2 AA 0.0000000005-0.0000005271 6 4 36 8 T2 AB 0.0000000002 0.0000008496 7 6 8 8 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0379706 a.u. The AB contribution to the correlation energy is: -0.2607588 a.u. The total correlation energy is -0.336699894578 a.u. Convergence information after 9 iterations: Largest element of residual vector : 0.21932175E-05. Largest element of DIIS residual : 0.19310015E-05. W(mnij) AB contribution = 0.0000237139 a.u. W(abef) AB contribution = 0.0000186991 a.u. W(mbej) AB contribution = 0.0002541782 a.u. After 10 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000268-0.0000014253 3 8 T2 AA 0.0000000001 0.0000000844 7 3 24 8 T2 AB 0.0000000001 0.0000001180 7 6 8 8 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0379706 a.u. The AB contribution to the correlation energy is: -0.2607587 a.u. The total correlation energy is -0.336699817324 a.u. Convergence information after 10 iterations: Largest element of residual vector : -0.14253026E-05. Largest element of DIIS residual : -0.45899184E-06. Largest T1 amplitudes for spin case AA: i a i a i a ----------------------------------------------------------------------------- [ 4 20 ] 0.03984 [ 2 8 ]-0.03535 [ 7 26 ] 0.03528 [ 7 27 ]-0.03266 [ 3 8 ]-0.02618 [ 4 22 ] 0.01473 [ 7 30 ] 0.01359 [ 7 29 ]-0.01303 [ 4 21 ] 0.01186 [ 3 11 ] 0.01096 [ 3 9 ] 0.00797 [ 2 11 ] 0.00750 [ 6 27 ] 0.00651 [ 3 16 ] 0.00626 [ 7 25 ] 0.00496 ----------------------------------------------------------------------------- Norm of T1AA vector ( 76 symmetry allowed elements): 0.0841227998. ----------------------------------------------------------------------------- Largest T2 amplitudes for spin case AB: _ _ _ _ _ _ i j a b i j a b i j a b ----------------------------------------------------------------------------- [ 7 7 8 8]-0.15012 [ 4 4 36 36]-0.10267 [ 7 4 8 36]-0.09635 [ 4 7 36 8]-0.09635 [ 4 4 37 36]-0.04474 [ 4 4 36 37]-0.04474 [ 7 7 11 8] 0.04139 [ 7 7 8 11] 0.04139 [ 7 4 8 37]-0.04019 [ 4 7 37 8]-0.04019 [ 7 3 8 27]-0.03996 [ 3 7 27 8]-0.03996 [ 4 3 36 27]-0.03465 [ 3 4 27 36]-0.03465 [ 4 4 37 37]-0.03243 ----------------------------------------------------------------------------- Norm of T2AB vector ( 14747 symmetry allowed elements): 0.3669073556. ----------------------------------------------------------------------------- W(mnij) AB contribution = 0.0000237157 a.u. W(abef) AB contribution = 0.0000187006 a.u. W(mbej) AB contribution = 0.0002541951 a.u. After 11 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000066-0.0000002788 3 8 T2 AA 0.0000000000 0.0000000238 7 2 27 8 T2 AB 0.0000000000-0.0000001036 7 7 8 8 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0379706 a.u. The AB contribution to the correlation energy is: -0.2607587 a.u. The total correlation energy is -0.336699941513 a.u. Convergence information after 11 iterations: Largest element of residual vector : -0.27883377E-06. Largest element of DIIS residual : -0.18790179E-06. W(mnij) AB contribution = 0.0000237161 a.u. W(abef) AB contribution = 0.0000187010 a.u. W(mbej) AB contribution = 0.0002541982 a.u. After 12 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000027-0.0000001598 3 8 T2 AA 0.0000000000 0.0000000075 7 6 9 8 T2 AB 0.0000000000-0.0000000178 7 7 8 8 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0379706 a.u. The AB contribution to the correlation energy is: -0.2607588 a.u. The total correlation energy is -0.336699975253 a.u. Convergence information after 12 iterations: Largest element of residual vector : -0.15977277E-06. Largest element of DIIS residual : -0.40202443E-07. W(mnij) AB contribution = 0.0000237164 a.u. W(abef) AB contribution = 0.0000187012 a.u. W(mbej) AB contribution = 0.0002541999 a.u. After 13 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000009-0.0000000616 3 8 T2 AA 0.0000000000-0.0000000016 4 3 36 24 T2 AB 0.0000000000-0.0000000037 7 7 8 8 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0379706 a.u. The AB contribution to the correlation energy is: -0.2607588 a.u. The total correlation energy is -0.336699994469 a.u. Convergence information after 13 iterations: Largest element of residual vector : -0.61552875E-07. Largest element of DIIS residual : -0.19969483E-07. W(mnij) AB contribution = 0.0000237164 a.u. W(abef) AB contribution = 0.0000187012 a.u. W(mbej) AB contribution = 0.0002542003 a.u. After 14 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000002-0.0000000156 3 8 T2 AA 0.0000000000-0.0000000014 6 4 36 8 T2 AB 0.0000000000 0.0000000022 7 7 8 8 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0379706 a.u. The AB contribution to the correlation energy is: -0.2607588 a.u. The total correlation energy is -0.336699998123 a.u. Convergence information after 14 iterations: Largest element of residual vector : -0.15594657E-07. Largest element of DIIS residual : -0.22848044E-08. W(mnij) AB contribution = 0.0000237165 a.u. W(abef) AB contribution = 0.0000187012 a.u. W(mbej) AB contribution = 0.0002542005 a.u. After 15 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000001-0.0000000036 3 8 T2 AA 0.0000000000-0.0000000001 7 4 36 10 T2 AB 0.0000000000 0.0000000002 7 7 10 8 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0379706 a.u. The AB contribution to the correlation energy is: -0.2607588 a.u. The total correlation energy is -0.336699998501 a.u. Convergence information after 15 iterations: Largest element of residual vector : -0.35626307E-08. Largest element of DIIS residual : 0.88199944E-09. Largest T1 amplitudes for spin case AA: i a i a i a ----------------------------------------------------------------------------- [ 4 20 ] 0.03984 [ 2 8 ]-0.03535 [ 7 26 ] 0.03528 [ 7 27 ]-0.03266 [ 3 8 ]-0.02618 [ 4 22 ] 0.01473 [ 7 30 ] 0.01359 [ 7 29 ]-0.01303 [ 4 21 ] 0.01186 [ 3 11 ] 0.01096 [ 3 9 ] 0.00797 [ 2 11 ] 0.00750 [ 6 27 ] 0.00651 [ 3 16 ] 0.00626 [ 7 25 ] 0.00496 ----------------------------------------------------------------------------- Norm of T1AA vector ( 76 symmetry allowed elements): 0.0841234443. ----------------------------------------------------------------------------- Largest T2 amplitudes for spin case AB: _ _ _ _ _ _ i j a b i j a b i j a b ----------------------------------------------------------------------------- [ 7 7 8 8]-0.15012 [ 4 4 36 36]-0.10267 [ 7 4 8 36]-0.09635 [ 4 7 36 8]-0.09635 [ 4 4 37 36]-0.04474 [ 4 4 36 37]-0.04474 [ 7 7 11 8] 0.04139 [ 7 7 8 11] 0.04139 [ 7 4 8 37]-0.04019 [ 4 7 37 8]-0.04019 [ 7 3 8 27]-0.03996 [ 3 7 27 8]-0.03996 [ 4 3 36 27]-0.03465 [ 3 4 27 36]-0.03465 [ 4 4 37 37]-0.03243 ----------------------------------------------------------------------------- Norm of T2AB vector ( 14747 symmetry allowed elements): 0.3669075717. ----------------------------------------------------------------------------- W(mnij) AB contribution = 0.0000237165 a.u. W(abef) AB contribution = 0.0000187012 a.u. W(mbej) AB contribution = 0.0002542005 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 7 24 T2 AA 0.0000000000-0.0000000001 6 4 36 8 T2 AB 0.0000000000 0.0000000001 7 6 8 8 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0379706 a.u. The AB contribution to the correlation energy is: -0.2607588 a.u. The total correlation energy is -0.336699998541 a.u. Convergence information after 16 iterations: Largest element of residual vector : -0.31541302E-09. Largest element of DIIS residual : -0.32843209E-09. W(mnij) AB contribution = 0.0000237165 a.u. W(abef) AB contribution = 0.0000187012 a.u. W(mbej) AB contribution = 0.0002542005 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 2 8 T2 AA 0.0000000000 0.0000000000 6 4 36 8 T2 AB 0.0000000000 0.0000000000 7 6 8 8 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0379706 a.u. The AB contribution to the correlation energy is: -0.2607588 a.u. The total correlation energy is -0.336699998509 a.u. Convergence information after 17 iterations: Largest element of residual vector : 0.13237694E-09. Largest element of DIIS residual : -0.65256982E-10. W(mnij) AB contribution = 0.0000237165 a.u. W(abef) AB contribution = 0.0000187012 a.u. W(mbej) AB contribution = 0.0002542005 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 7 24 T2 AA 0.0000000000 0.0000000000 7 4 36 8 T2 AB 0.0000000000 0.0000000000 2 7 25 8 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0379706 a.u. The AB contribution to the correlation energy is: -0.2607588 a.u. The total correlation energy is -0.336699998502 a.u. Convergence information after 18 iterations: Largest element of residual vector : -0.34352452E-10. Largest element of DIIS residual : -0.22235854E-10. Amplitude equations converged in 18iterations. The AA contribution to the correlation energy is: -0.0379706 a.u. The AB contribution to the correlation energy is: -0.2607588 a.u. The total correlation energy is -0.336699998499 a.u. The CC iterations have converged. Summary of iterative solution of CC equations ----------------------------------------------------------- Correlation Total Iteration Energy Energy ----------------------------------------------------------- 0 -0.326353335186 -77.052526705423 DIIS 1 -0.326083397583 -77.052256767820 DIIS 2 -0.333758010681 -77.059931380918 DIIS 3 -0.334953616263 -77.061126986499 DIIS 4 -0.336612493456 -77.062785863693 DIIS 5 -0.336685655015 -77.062859025252 DIIS 6 -0.336698460764 -77.062871831001 DIIS 7 -0.336700746347 -77.062874116583 DIIS 8 -0.336699390217 -77.062872760453 DIIS 9 -0.336699894578 -77.062873264815 DIIS 10 -0.336699817324 -77.062873187561 DIIS 11 -0.336699941513 -77.062873311749 DIIS 12 -0.336699975253 -77.062873345489 DIIS 13 -0.336699994469 -77.062873364705 DIIS 14 -0.336699998123 -77.062873368360 DIIS 15 -0.336699998501 -77.062873368737 DIIS 16 -0.336699998541 -77.062873368777 DIIS 17 -0.336699998509 -77.062873368745 DIIS 18 -0.336699998499 -77.062873368736 DIIS ----------------------------------------------------------- A miracle has come to pass. The CC iterations have converged. @CHECKOUT-I, Total execution time : 0.8400 seconds. in runit xvcc 0 GETMEM: Allocated 24 MB of memory in. Hbar is calculated for a CC2 wave function. @hbarijka: xnorm( 1 ) = 0.899717150651809 @hbarijka: xnorm( 4 ) = 3.62397393364622 Calculation of Hbar completed. @CHECKOUT-I, Total execution time : 0.0900 seconds. in runit xlambda 0 GETMEM: Allocated 24 MB of memory in. EOMEE-CC2 excitation energies will be evaluated. @SETMET-I, Maximum overlap method used for root searches. @PARSEINP-I, Input particle-hole excitations used as initial guesses. @PARSEINP-I, Starting vectors supplied for 1 roots. ----------------------------------------------------------------------- Root Element I J A B Spin Case Weight ----------------------------------------------------------------------- 1 1 4 0 8 0 AA 1.0000 Guess vectors transform as symmetry 2. ----------------------------------------------------------------------- @SETMET-I, VPROP property integrals are used. @SETMET-I, A total of 1 final states will be studied. Summary of active alpha molecular orbitals: ------------------------------------------------------------------------------ Orbital Symm. Eigenvalue ------------------------------------------------------------------------------ 1 1 -11.3090 1.736 0.086 0.032 0.302 0.000 0.000 2 1 -1.0022 1.954 0.941 0.814 -0.244 0.000 0.000 3 1 -0.5856 5.081 1.089 0.562 -1.260 0.000 0.000 4 2 -0.3795 2.111 0.897 2.561 0.178 0.000 0.000 5 3 -11.3078 1.736 0.086 0.032 0.302 0.000 0.000 6 3 -0.7655 5.613 1.231 0.704 -1.422 0.000 0.000 7 3 -0.4161 2.624 2.602 0.898 1.181 0.000 0.000 8 1 0.0256 5.123 3.012 1.008 1.564 0.000 0.000 9 1 0.3356 5.226 8.180 2.083 -0.083 0.000 0.000 10 1 0.4173 12.394 2.399 2.116 -0.589 0.000 0.000 11 1 0.5380 5.831 5.843 2.136 1.956 0.000 0.000 12 1 0.7498 3.831 1.551 3.227 0.123 0.000 0.000 13 1 1.2313 7.179 4.127 0.992 -3.441 0.000 0.000 14 1 1.4663 6.324 2.236 0.803 -1.657 0.000 0.000 15 1 1.7923 3.927 1.767 1.185 -0.802 0.000 0.000 16 1 2.1196 4.618 1.651 0.648 -0.518 0.000 0.000 17 1 2.4125 6.003 2.016 0.398 -2.257 0.000 0.000 18 1 2.9463 4.707 2.036 0.474 -1.096 0.000 0.000 19 1 23.8010 1.790 0.147 0.098 0.285 0.000 0.000 20 2 0.4799 3.211 2.227 6.614 0.202 0.000 0.000 21 2 1.2857 5.076 1.269 1.217 -1.748 0.000 0.000 22 2 1.5714 3.345 1.135 1.131 0.137 0.000 0.000 23 2 2.2136 4.229 1.635 1.203 -1.381 0.000 0.000 24 3 0.2577 16.134 3.329 2.521 0.922 0.000 0.000 25 3 0.3667 9.845 3.951 1.887 -1.541 0.000 0.000 26 3 0.4615 2.282 7.274 2.944 0.022 0.000 0.000 27 3 0.7335 3.375 1.065 0.812 0.165 0.000 0.000 28 3 1.0542 7.239 2.595 2.306 -0.425 0.000 0.000 29 3 1.1683 7.300 3.566 1.291 -1.954 0.000 0.000 30 3 1.4756 5.497 1.821 0.898 -0.931 0.000 0.000 31 3 1.8580 5.719 2.014 0.533 -1.820 0.000 0.000 32 3 2.1110 5.598 2.325 0.900 -1.945 0.000 0.000 33 3 2.5550 4.097 1.128 0.526 0.006 0.000 0.000 34 3 2.8937 5.479 2.054 0.540 -2.192 0.000 0.000 35 3 24.1353 1.831 0.149 0.086 0.303 0.000 0.000 36 4 0.1263 4.770 1.307 3.546 0.535 0.000 0.000 37 4 0.5812 5.819 1.784 5.017 0.790 0.000 0.000 38 4 1.3070 4.299 1.618 1.197 -1.273 0.000 0.000 39 4 1.9027 4.802 1.722 1.377 -1.655 0.000 0.000 40 4 2.3359 3.647 0.753 1.171 0.134 0.000 0.000 ------------------------------------------------------------------------------ @DOEOMEE-I, Excitation energies computed by the EOMEE-CC2/CC2-LR method. @DOEOMEE-I, right-hand eigenvectors will be computed. Beginning symmetry block 2. 1 roots requested. @DOEOMEE-I, Matrix dimension for diagonalization: 11973 ________________________________________________________________________ Subspace Eigenvalue Iteration Dimension (a.u.) (eV) Overlap Residual ________________________________________________________________________ @NEWGES-I, Using user-supplied guess. newges 1 1 0.2090542D+00 0.5688700D+01 .000000D+00 .223181D+00 2 2 0.1411865D+00 0.3841910D+01 .973739D+00 .658967D-01 3 3 0.1392507D+00 0.3789235D+01 .998707D+00 .208492D-01 4 4 0.1389781D+00 0.3781817D+01 .999768D+00 .429100D-02 L-O-C-K-I-N-G O-N R-O-O-T 5 5 0.1389960D+00 0.3782303D+01 .999990D+00 .136354D-02 6 6 0.1389874D+00 0.3782069D+01 .999998D+00 .420000D-03 7 7 0.1389856D+00 0.3782020D+01 .100000D+01 .987083D-04 8 8 0.1389856D+00 0.3782021D+01 .100000D+01 .331942D-04 9 9 0.1389855D+00 0.3782019D+01 .100000D+01 .802168D-05 10 10 0.1389855D+00 0.3782019D+01 .100000D+01 .244193D-05 11 11 0.1389856D+00 0.3782019D+01 .100000D+01 .653803D-06 12 12 0.1389855D+00 0.3782019D+01 .100000D+01 .118279D-06 13 13 0.1389856D+00 0.3782019D+01 .100000D+01 .227577D-07 14 14 0.1389856D+00 0.3782019D+01 .100000D+01 .423405D-08 15 15 0.1389856D+00 0.3782019D+01 .100000D+01 .999480D-09 16 16 0.1389856D+00 0.3782019D+01 .100000D+01 .220842D-09 17 17 0.1389856D+00 0.3782019D+01 .100000D+01 .660967D-10 Converged eigenvalue: 0.138985550494459 a.u. Total EOMEE-CC2 electronic energy -76.923887818241407 a.u. 4 0 8 0 0.6879105022 AA 4 0 11 0 -0.0845589640 AA 7 0 36 0 -0.0608756849 AA 4 0 12 0 0.0286660271 AA 4 0 10 0 0.0230704816 AA 7 4 8 27 0.0217206032 ABAB 4 7 27 8 0.0217206032 ABAB 7 4 8 26 -0.0194991132 ABAB 4 7 26 8 -0.0194991132 ABAB 4 4 36 26 -0.0184701920 ABAB 4 4 26 36 -0.0184701920 ABAB 7 4 8 30 -0.0182947184 ABAB 4 7 30 8 -0.0182947184 ABAB 7 0 37 0 -0.0156178271 AA 4 4 20 11 0.0155577145 ABAB 4 4 11 20 0.0155577145 ABAB 7 4 8 29 0.0153900988 ABAB 4 7 29 8 0.0153900988 ABAB 4 4 22 8 -0.0153389497 ABAB 4 4 8 22 -0.0153389497 ABAB 4 4 36 27 0.0146307417 ABAB 4 4 27 36 0.0146307417 ABAB 6 2 36 8 0.0142917697 ABAB 2 6 8 36 0.0142917697 ABAB 7 4 26 11 0.0135143154 ABAB 4 7 11 26 0.0135143154 ABAB 7 4 8 25 -0.0134032441 ABAB 4 7 25 8 -0.0134032441 ABAB 4 2 12 8 -0.0129868429 ABAB 2 4 8 12 -0.0129868429 ABAB Eigenvector is saved on CCRE_2_1 @RNORM-I, Processing right-hand wavefunction. lenc2ab 11934 18 1 0.1389856D+00 0.3782019D+01 .000000D+00 .336227D-01 19 2 0.1389856D+00 0.3782019D+01 .999676D+00 .184480D-01 20 3 0.1389856D+00 0.3782019D+01 .999988D+00 .632398D-02 21 4 0.1389856D+00 0.3782019D+01 .999998D+00 .172613D-02 22 5 0.1389856D+00 0.3782019D+01 .999998D+00 .367401D-03 23 6 0.1389856D+00 0.3782019D+01 .100000D+01 .152519D-03 24 7 0.1389856D+00 0.3782019D+01 .100000D+01 .300118D-04 25 8 0.1389856D+00 0.3782019D+01 .100000D+01 .766019D-05 26 9 0.1389856D+00 0.3782019D+01 .100000D+01 .277078D-05 27 10 0.1389856D+00 0.3782019D+01 .100000D+01 .641535D-06 28 11 0.1389856D+00 0.3782019D+01 .100000D+01 .863971D-07 29 12 0.1389856D+00 0.3782019D+01 .100000D+01 .206262D-07 30 13 0.1389856D+00 0.3782019D+01 .100000D+01 .502600D-08 31 14 0.1389856D+00 0.3782019D+01 .100000D+01 .106632D-08 32 15 0.1389856D+00 0.3782019D+01 .100000D+01 .237487D-09 33 16 0.1389856D+00 0.3782019D+01 .100000D+01 .690789D-10 Converged eigenvalue: 0.138985550494487 a.u. Total EOMEE-CC2 electronic energy -76.923887818241380 a.u. 4 0 8 0 0.6886188017 AA 4 0 11 0 -0.0725043382 AA 7 0 36 0 -0.0687593779 AA 4 0 12 0 0.0239029412 AA 7 4 8 27 0.0213093351 ABAB 4 7 27 8 0.0213093351 ABAB 7 4 8 26 -0.0203212125 ABAB 4 7 26 8 -0.0203212125 ABAB 4 4 36 26 -0.0199287227 ABAB 4 4 26 36 -0.0199287227 ABAB 4 0 10 0 0.0197371473 AA 7 4 8 30 -0.0178690618 ABAB 4 7 30 8 -0.0178690618 ABAB 7 0 37 0 -0.0168704771 AA 4 4 20 11 0.0164871566 ABAB 4 4 11 20 0.0164871566 ABAB 7 4 8 29 0.0149495196 ABAB 4 7 29 8 0.0149495196 ABAB 6 0 36 0 -0.0147982971 AA 4 4 22 8 -0.0146258849 ABAB 4 4 8 22 -0.0146258849 ABAB 7 4 26 11 0.0144301710 ABAB 4 7 11 26 0.0144301710 ABAB 6 2 36 8 0.0143229305 ABAB 2 6 8 36 0.0143229305 ABAB 7 4 8 25 -0.0137528629 ABAB 4 7 25 8 -0.0137528629 ABAB 4 4 36 27 0.0137459312 ABAB 4 4 27 36 0.0137459312 ABAB 4 2 12 8 -0.0134444104 ABAB Eigenvector is saved on CCLE_2_1 lenc2ab 11934 <0|PSI> = 0.0000000 = 0.9698729 = 0.0301271 1.00000000000000 should be one One-density contributions to E = 0.468636445810917 Sum of reference state and one-density contributions to E = -76.2575369244258 @CALCXI-I, Norm of xi amplitudes: 1.3891713639. @CLCZETA2-I, Using DIIS algorithm to solve ZETA equations. Convergence criterion : .10000D-09. Maximum subspace dimension : 5. Maximum number of iterations : 50. ----------------------------------------------------------------------- R E S I D U A L ----------------------------------------------------------------------- Subspace Current DIIS Iteration Dimension Iterate Extrapolant ----------------------------------------------------------------------- RMS Max RMS Max ----------------------------------------------------------------------- 1 1 0.4527697E-010.9606872E-02 0.4527697E-010.9606872E-02 2 2 0.1503757E-010.2598854E-02 0.1483834E-010.2538899E-02 3 3 0.5663881E-020.1173442E-02 0.3045324E-020.8850967E-03 4 4 0.1867277E-020.5074889E-03 0.1169519E-020.2376825E-03 5 5 0.5399742E-030.1557732E-03 0.2741359E-030.1150457E-03 6 5 0.1714868E-030.2465894E-04 0.1144632E-030.2641090E-04 7 5 0.6142785E-040.1417345E-04 0.2409552E-040.1008573E-04 8 5 0.1700354E-040.3047423E-05 0.1123291E-040.3036921E-05 9 5 0.6917604E-050.1382352E-05 0.2391059E-050.8761624E-06 10 5 0.1602769E-050.3718076E-06 0.9660660E-060.1565578E-06 11 5 0.4275715E-060.8586419E-07 0.2018276E-060.5167924E-07 12 5 0.9859555E-070.1701601E-07 0.5715793E-070.1126366E-07 13 5 0.2839204E-070.3498336E-08 0.1708037E-070.1982707E-08 14 5 0.7585220E-080.9889474E-09 0.2909547E-080.8560114E-09 15 5 0.1415312E-080.2119743E-09 0.9747136E-090.1348205E-09 16 5 0.4633234E-090.7624211E-10 0.2632211E-090.4478565E-10 @CLCZETA2-I, Zeta equations have converged. Most recent DIIS extrapolant used as solution vector. ----------------------------------------------------------------------- norm of zeta amplitudes 0.210419147409559 One-density contributions to E = 0.676317412305513 Sum of reference state and one-density contributions to E = -76.0498559579312 ------------------------------------------------------------------------ Excited state properties ------------------------------------------------------------------------ Dipole moment 0.000000000000 0.000000000000 0.000000000000 Second moment of charge distribution : XX : 43.892840 YY : 15.064902 ZZ : 9.247207 XY : 0.000000 YZ : 0.000000 YZ : 0.000000 Spherical average : 22.734983 ------------------------------------------------------------------------ Response Excited state properties ------------------------------------------------------------------------ Dipole moment 0.000000000000 0.000000000000 0.000000000000 Second moment of charge distribution : XX : 43.829787 YY : 14.975934 ZZ : 9.166824 XY : 0.000000 YZ : 0.000000 YZ : 0.000000 Spherical average : 22.657515 Total one-electron energy 0.6763174123 a.u. in tpdaibj out of tpdaibj @CHECKOUT-I, Total execution time : 1.0500 seconds. in runit xvee 0 GETMEM: Allocated 24 MB of memory in. EOM-CC2 density and intermediates are calculated. The iterative expansion of D(ai) converged after 13 iterations. ---------------------------------------------------------------------- Natural orbital occupation numbers ---------------------------------------------------------------------- 1.99951 1.99950 1.97920 1.97178 1.96048 1.93621 0.99647 0.98427 0.03752 0.02478 0.01674 0.01593 0.01300 0.01014 0.00767 0.00742 0.00619 0.00511 0.00454 0.00362 0.00343 0.00248 0.00242 0.00179 0.00178 0.00120 0.00105 0.00103 0.00064 0.00061 0.00058 0.00053 0.00051 0.00048 0.00041 0.00031 0.00028 0.00016 0.00015 0.00009 Trace of density matrix : 14.0000000000. ---------------------------------------------------------------------- Density calculation successfully completed. @CHECKOUT-I, Total execution time : 0.1300 seconds. in runit xdens 0 GETMEM: Allocated 24 MB of memory in. CC2 MO gammas will be sorted to Mulliken order. @CHECKOUT-I, Total execution time : 0.0500 seconds. in runit xanti 0 GETMEM: Allocated 24 MB of memory in. CC2 MO gammas will be transformed to the AO basis. @CHECKOUT-I, Total execution time : 0.0300 seconds. in runit xbcktrn 0 GETMEM: Allocated 24 MB of memory in. One- and two-electron integral derivatives are calculated for RHF-CC/MBPT gradients and dipole moments. Spherical gaussians are used. 2 types of atoms 2 symmetry operations Reflection in the XY-plane Rotation about the Z-axis 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 1 CGTO's of s type 1 CGTO's of p type 1 CGTO's of d type Atomic type number 2 -------------------- 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 coordinates ------------------------------------ 0 1 2 3 C #1 x 1 0 7 0 C #1 y 2 0 8 0 C #1 z 0 5 0 11 H #2 x 3 0 9 0 H #2 y 4 0 10 0 H #2 z 0 6 0 12 Cartesian Coordinates --------------------- Total number of coordinates: 12 1 C #1 1 x 1.3051686784 2 y 0.2313902135 3 z 0.0000000000 4 C #1 2 x -1.3051686784 5 y -0.2313902135 6 z 0.0000000000 7 H #2 1 x 2.6627697284 8 y -1.3504363595 9 z 0.0000000000 10 H #2 2 x -2.6627697284 11 y 1.3504363595 12 z 0.0000000000 Symmetry Coordinates -------------------- Number of coordinates in each symmetry: 4 2 4 2 Symmetry 1 1 C #1 x 1 - 4 2 C #1 y 2 - 5 3 H #2 x 7 - 10 4 H #2 y 8 - 11 Symmetry 2 5 C #1 z 3 + 6 6 H #2 z 9 + 12 Symmetry 3 7 C #1 x 1 + 4 8 C #1 y 2 + 5 9 H #2 x 7 + 10 10 H #2 y 8 + 11 Symmetry 4 11 C #1 z 3 - 6 12 H #2 z 9 - 12 Symmmetry Orbitals ------------------ Number of orbitals in each symmetry: 16 5 16 5 Symmetry 1 1 C #1 s 1 + 2 2 C #1 s 3 + 4 3 C #1 s 5 + 6 4 C #1 s 7 + 8 5 C #1 x 9 - 10 6 C #1 x 11 - 12 7 C #1 y 13 - 14 8 C #1 y 15 - 16 9 C #1 xx 21 + 22 10 C #1 xy 23 + 24 11 C #1 yy 27 + 28 12 C #1 zz 31 + 32 13 H #2 s 33 + 34 14 H #2 s 35 + 36 15 H #2 x 37 - 38 16 H #2 y 39 - 40 Symmetry 2 17 C #1 z 17 + 18 18 C #1 z 19 + 20 19 C #1 xz 25 - 26 20 C #1 yz 29 - 30 21 H #2 z 41 + 42 Symmetry 3 22 C #1 s 1 - 2 23 C #1 s 3 - 4 24 C #1 s 5 - 6 25 C #1 s 7 - 8 26 C #1 x 9 + 10 27 C #1 x 11 + 12 28 C #1 y 13 + 14 29 C #1 y 15 + 16 30 C #1 xx 21 - 22 31 C #1 xy 23 - 24 32 C #1 yy 27 - 28 33 C #1 zz 31 - 32 34 H #2 s 33 - 34 35 H #2 s 35 - 36 36 H #2 x 37 + 38 37 H #2 y 39 + 40 Symmetry 4 38 C #1 z 17 - 18 39 C #1 z 19 - 20 40 C #1 xz 25 + 26 41 C #1 yz 29 + 30 42 H #2 z 41 - 42 Translational redundant coordinates are : ----------------------------------------- perturbation 1 in 3 (x-translation) perturbation number: 7 perturbation 2 in 3 (y-translation) perturbation number: 8 perturbation 1 in 2 (z-translation) perturbation number: 5 relation for x-direction : 1 = - ( 3 ) relation for y-direction : 2 = - ( 4 ) relation for z-direction : 1 = - ( 2 ) 4 2 4 2 Translational invariance is used. Nuclear repulsion gradient -------------------------- C #1 x -8.9683216108 C #1 y -3.6923752175 H #2 x -2.5281175875 H #2 y 2.3126492975 C #1 1 -4.4841608054 -1.8461876087 0.0000000000 C #1 2 4.4841608054 1.8461876087 0.0000000000 H #2 1 -1.2640587938 1.1563246488 0.0000000000 H #2 2 1.2640587938 -1.1563246488 0.0000000000 Kinetic energy integral gradient -------------------------------- C #1 x -0.7640700022 C #1 y -0.8473547073 H #2 x -0.5593535342 H #2 y 0.6123277711 C #1 1 -0.3820350011 -0.4236773537 0.0000000000 C #1 2 0.3820350011 0.4236773537 0.0000000000 H #2 1 -0.2796767671 0.3061638856 0.0000000000 H #2 2 0.2796767671 -0.3061638856 0.0000000000 Nuclear attraction integral gradient ------------------------------------ C #1 x 20.2782156970 C #1 y 10.4549059466 H #2 x 6.6773107501 H #2 y -6.5648665815 C #1 1 10.1391078485 5.2274529733 0.0000000000 C #1 2 -10.1391078485 -5.2274529733 0.0000000000 H #2 1 3.3386553751 -3.2824332907 0.0000000000 H #2 2 -3.3386553751 3.2824332907 0.0000000000 Reorthonormalization gradient ----------------------------- C #1 x -0.3338056098 C #1 y -0.5351837701 H #2 x -0.2927253594 H #2 y 0.3633412834 C #1 1 -0.1669028049 -0.2675918850 0.0000000000 C #1 2 0.1669028049 0.2675918850 0.0000000000 H #2 1 -0.1463626797 0.1816706417 0.0000000000 H #2 2 0.1463626797 -0.1816706417 0.0000000000 Electronic contributions to dipole moment ----------------------------------------- All components zero by symmetry Conversion factor used: 1 Debye = 2.54177000 a.u. Evaluation of 1e integral derivatives required 0.03 seconds. Sort of Gammas required for CC/MBPT gradients. Sort performed in core. Sort of Gammas required 0.03 seconds. Two-electron integral gradient ------------------------------ C #1 x -10.2117487836 C #1 y -5.3799125110 H #2 x -3.2972498024 H #2 y 3.2766013162 C #1 1 -5.1058743918 -2.6899562555 0.0000000000 C #1 2 5.1058743918 2.6899562555 0.0000000000 H #2 1 -1.6486249012 1.6383006581 0.0000000000 H #2 2 1.6486249012 -1.6383006581 0.0000000000 Evaluation of 2e integral derivatives required 0.63 seconds. Molecular gradient ------------------ C #1 x 0.0002696907 C #1 y 0.0000797408 H #2 x -0.0001355334 H #2 y 0.0000530868 C #1 1 0.0001348453 0.0000398704 0.0000000000 C #1 2 -0.0001348453 -0.0000398704 0.0000000000 H #2 1 -0.0000677667 0.0000265434 0.0000000000 H #2 2 0.0000677667 -0.0000265434 0.0000000000 Molecular gradient norm 0.317E-03 Total dipole moment ------------------- All components zero by symmetry Conversion factor used: 1 Debye = 2.54177000 a.u. cpu in psphcrt 9.99999046325684D-003 cpu in intexp 3.00001055002213D-002 cpu in dfock 0.00000000000000D+000 cpu in drsym2 0.00000000000000D+000 cpu in dplunk 0.00000000000000D+000 @CHECKOUT-I, Total execution time : 0.6600 seconds. in runit xvdint 0 @GTFLGS-W, Keyword ZETA_CONV not known and is ignored. JODA beginning optimization cycle # 6. Retrieving information from last optimization cycle. Internal coordinate forces and energy gradients (atomic units): R dV/dR R dV/dR R dV/dR [RCC ] 2.65104 0.0000776 [RCH ] 2.08453 -0.0000643 [A ] 2.10460 -0.0000712 [RCH ] 2.08453 -0.0000643 [A ] 2.10460 -0.0000712 [D180 ] 3.14159 0.0000000 Hessian from cycle 5 read. BFGS update using last two gradients and previous step. Optimization cycle 6. Updating structure with Newton-Raphson step. @EFOL-I, Current internal coordinate Hessian written to FCMINT. There are 3 independent internal coordinates which will be optimized. Hessian matrix in totally symmetric symmetry coordinates: RCC RCH A RCC 0.508381 0.065038 0.115408 RCH 0.065038 0.400378 0.070799 A 0.115408 0.070799 0.247168 The eigenvectors of the Hessian matrix: 1 2 3 RCC 0.293848 0.470451 0.832063 RCH 0.225478 -0.880044 0.417951 A -0.928877 -0.064798 0.364676 The eigenvalues of the Hessian matrix: 0.19347 0.37082 0.59163 Gradients along Hessian eigenvectors: 0.00010 0.00012 -0.00001 There are 0 negative eigenvalues. Summary of Optimization Cycle: The maximum unscaled step is: 0.00047. Scale factor set to: 1.00000. Forces are in hartree/bohr and hartree/radian. Parameter values are in Angstroms and degrees. -------------------------------------------------------------------------- Parameter dV/dR Step Rold Rnew -------------------------------------------------------------------------- RCC 0.0000776423 -0.0001520917 1.4028710323 1.4027189407 RCH -0.0000642770 0.0000701582 1.1030843467 1.1031545049 A -0.0000711598 0.0197565440 120.5844387113 120.6041952553 -------------------------------------------------------------------------- Minimum force: 0.000064277 / RMS force: 0.000071236 Updating structure... Rotational constants (in cm-1): 1.0011600942 1.0911436318 12.1401035142 Rotational constants (in MHz): 30014.0287528399 32711.6677226515 363951.1982767498 ---------------------------------------------------------------- Z-matrix Atomic Coordinates (in bohr) Symbol Number X Y Z ---------------------------------------------------------------- C 6 1.30502226 0.23139286 0.00000000 C 6 -1.30502226 -0.23139286 0.00000000 H 1 2.66328866 -1.35003721 0.00000000 H 1 -2.66328866 1.35003721 0.00000000 ---------------------------------------------------------------- Interatomic distance matrix (Angstroms) C C H H [ 1] [ 2] [ 3] [ 4] C [ 1] 0.00000 C [ 2] 1.40272 0.00000 H [ 3] 1.10315 2.18178 0.00000 H [ 4] 2.18178 1.10315 3.16016 0.00000 Rotational constants (in cm-1): 12.1401035142 1.0911436318 1.0011600942 Rotational constants (in MHz): 363951.1982767495 32711.6677226515 30014.0287528399 @GTFLGS-W, Keyword ZETA_CONV not known and is ignored. There are 40 basis functions. in runit xjoda 0 Serial version of molecule started ------------------------------------------------------------------- input from MOL file ------------------------------------------------------------------- INTGRL 1 0 1 0 0 0 0 0 0 *** ACES2 Program System (Release V0.1) *** Acetylene, CCSD/DZP excited-state geometry optimization 2 2 Z XY 0.10E-08 0 0 9999.00 3.00 6.00000000 1 3 1 1 1 C #1 1.305022262135 0.231392860092 0.000000000000 9 4 4232.6098633000 0.0020290000 0.0000000000 0.000000000 0.0000000000 634.8820190000 0.0155350000 0.0000000000 0.000000000 0.0000000000 146.0970001000 0.0754110000 0.0000000000 0.000000000 0.0000000000 42.4973984000 0.2571210000 0.0000000000 0.000000000 0.0000000000 14.1892004000 0.5965550000 0.0000000000 0.000000000 0.0000000000 1.9665999000 0.2425170000 0.0000000000 0.000000000 0.0000000000 5.1476998000 0.0000000000 1.0000000000 0.000000000 0.0000000000 0.4962000000 0.0000000000 0.0000000000 1.000000000 0.0000000000 0.1533000000 0.0000000000 0.0000000000 0.000000000 1.0000000000 5 2 18.1557007000 0.0185340000 0.0000000000 3.9863999000 0.1154420000 0.0000000000 1.1429000000 0.3862060000 0.0000000000 0.3594000000 0.6400890000 0.0000000000 0.1146000000 0.0000000000 1.0000000000 1 1 0.6540000000 1.0000000000 1.00000000 1 2 1 1 H #2 2.663288659056 -1.350037208900 0.000000000000 4 2 19.2406000000 0.0328280000 0.0000000000 2.8992000000 0.2312080000 0.0000000000 0.6534000000 0.8172380000 0.0000000000 0.1776000000 0.0000000000 1.0000000000 1 1 0.7000000000 1.0000000000 FINISH ------------------------------------------------------------------- One- and two-electron integrals over symmetry-adapted AOs are calculated. Spherical harmonics are used. Integrals less than 0.10E-13 are neglected. Nuclear repulsion energy : 22.4153469303 a.u. required memory for a1 array 4030356 words required memory for a2 array 2092470 words GETMEM: Allocated 30 MB of memory in. @MOLECU-I, One electron integrals required 0.03000 seconds. @TWOEL-I, 14760 integrals of symmetry type I I I I @TWOEL-I, 37150 integrals of symmetry type I J I J @TWOEL-I, 21825 integrals of symmetry type I I J J @TWOEL-I, 16875 integrals of symmetry type I J K L @TWOEL-I, Total number of 2-e integrals 90610. @MOLECU-I, Two electron integrals required 0.32000 seconds. @CHECKOUT-I, Total execution time : 0.3500 seconds. in runit xvmol 0 GETMEM: Allocated 24 MB of memory in. @CHECKOUT-I, Total execution time : 0.0100 seconds. in runit xvmol2ja 0 scf called There are 40 functions in the AO basis. There are 4 irreducible representations. Irrep # of functions 1 15 2 5 3 15 4 5 Parameters for SCF calculation: SCF reference function: RHF Maximum number of iterations: 150 Full symmetry point group: C2h Computational point group: C2h Initial density matrix: MOREAD SCF convergence tolerance: 10**(-10) DIIS convergence acceleration: ON Latest start for DIIS: 8 DIIS order: 6 Alpha population by irrep: 3 1 3 0 Beta population by irrep: 3 1 3 0 Memory information: 123813 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. norm,i 1 2.00011923575208 norm,i 2 2.00000002797326 norm,i 3 2.34989288155906 norm,i 4 3.16715098353641 norm,i 5 2.66362065975604 norm,i 6 1.70675753717836 norm,i 7 1.69008676671963 norm,i 8 0.695684503939377 norm,i 9 26.9616822236800 norm,i 10 1.40281093607030 norm,i 11 8.85210089608116 norm,i 12 2.00001163725135 norm,i 13 2.08427146818405 norm,i 14 2.00014312928415 norm,i 15 2.00003113881103 norm,i 16 1.99988076424792 norm,i 17 1.02988544737295 norm,i 18 3.30431549606062 norm,i 19 2.59718906392970 norm,i 20 -1.29456682991414 norm,i 21 -0.158838052784062 norm,i 22 -8.42553041339129D-003 norm,i 23 2.34989288155906 norm,i 24 -2.23475435573605D-002 norm,i 25 1.70675753717836 norm,i 26 -0.929011707169136 norm,i 27 -1.58330310576007D-002 norm,i 28 -9.45217336677611D-002 norm,i 29 0.147968575427149 norm,i 30 -0.266923129971132 norm,i 31 0.152810238846585 norm,i 32 8.42553041339129D-003 norm,i 33 0.00000000000000D+000 norm,i 34 0.00000000000000D+000 norm,i 35 0.00000000000000D+000 norm,i 36 0.00000000000000D+000 norm,i 37 0.00000000000000D+000 norm,i 38 0.00000000000000D+000 norm,i 39 0.00000000000000D+000 norm,i 40 0.00000000000000D+000 -------------------------------------------------------------------- Iteration Total Energy Largest Density Difference -------------------------------------------------------------------- processed 14760 ao basis integrals from 25 buffers. processed 21825 ao basis integrals from 37 buffers. processed 37150 ao basis integrals from 62 buffers. 0 -76.7263834775 0.0000000000D+00 current occupation vector 3 1 3 0 3 1 3 0 processed 14760 ao basis integrals from 25 buffers. processed 21825 ao basis integrals from 37 buffers. processed 37150 ao basis integrals from 62 buffers. 1 -76.7262641749 0.4516515471D-04 largest error matrix element: 0.4217700501D-04 norm of error vector: 0.1608828060D-03 current occupation vector 3 1 3 0 3 1 3 0 processed 14760 ao basis integrals from 25 buffers. processed 21825 ao basis integrals from 37 buffers. processed 37150 ao basis integrals from 62 buffers. 2 -76.7262641817 0.3020628840D-04 largest error matrix element: -0.2180622107D-04 norm of error vector: 0.7134213817D-04 current occupation vector 3 1 3 0 3 1 3 0 processed 14760 ao basis integrals from 25 buffers. processed 21825 ao basis integrals from 37 buffers. processed 37150 ao basis integrals from 62 buffers. 3 -76.7262641830 0.9428844394D-05 largest error matrix element: 0.1384197752D-04 norm of error vector: 0.3085442891D-04 current occupation vector 3 1 3 0 3 1 3 0 processed 14760 ao basis integrals from 25 buffers. processed 21825 ao basis integrals from 37 buffers. processed 37150 ao basis integrals from 62 buffers. 4 -76.7262641836 0.1133016206D-04 largest error matrix element: 0.3288680159D-05 norm of error vector: 0.8219507607D-05 current occupation vector 3 1 3 0 3 1 3 0 sum over diagonal and offdiagdiagonal of C(T)*S*C for irrep 1 -4.21884749357560D-014 1.66641693401084D-014 reorthoganalization of MOs is carried out sum over diagonal and offdiagdiagonal of C(T)*S*C for irrep 1 4.44089209850063D-016 8.84458408728787D-016 sum over diagonal and offdiagdiagonal of C(T)*S*C for irrep 2 -1.33226762955019D-015 2.36621872540688D-015 reorthoganalization of MOs is carried out sum over diagonal and offdiagdiagonal of C(T)*S*C for irrep 2 -4.44089209850063D-016 -2.28322707250962D-016 sum over diagonal and offdiagdiagonal of C(T)*S*C for irrep 3 -2.04281036531029D-014 -1.32001204208704D-014 reorthoganalization of MOs is carried out sum over diagonal and offdiagdiagonal of C(T)*S*C for irrep 3 -8.88178419700125D-016 9.64864421408901D-016 sum over diagonal and offdiagdiagonal of C(T)*S*C for irrep 4 -7.77156117237610D-016 3.09492597419476D-015 reorthoganalization of MOs is carried out sum over diagonal and offdiagdiagonal of C(T)*S*C for irrep 4 -3.33066907387547D-016 2.09774842993130D-016 processed 14760 ao basis integrals from 25 buffers. processed 21825 ao basis integrals from 37 buffers. processed 37150 ao basis integrals from 62 buffers. 5 -76.7262641837 0.3740775713D-05 largest error matrix element: -0.3359867314D-06 norm of error vector: 0.1348256445D-05 current occupation vector 3 1 3 0 3 1 3 0 processed 14760 ao basis integrals from 25 buffers. processed 21825 ao basis integrals from 37 buffers. processed 37150 ao basis integrals from 62 buffers. 6 -76.7262641837 0.5286644303D-06 largest error matrix element: -0.4209332608D-07 norm of error vector: 0.1704053777D-06 current occupation vector 3 1 3 0 3 1 3 0 processed 14760 ao basis integrals from 25 buffers. processed 21825 ao basis integrals from 37 buffers. processed 37150 ao basis integrals from 62 buffers. 7 -76.7262641837 0.1414745066D-06 largest error matrix element: 0.6733930965D-08 norm of error vector: 0.2549076533D-07 current occupation vector 3 1 3 0 3 1 3 0 processed 14760 ao basis integrals from 25 buffers. processed 21825 ao basis integrals from 37 buffers. processed 37150 ao basis integrals from 62 buffers. 8 -76.7262641837 0.1380016090D-07 largest error matrix element: -0.8587470433D-09 norm of error vector: 0.3606642060D-08 current occupation vector 3 1 3 0 3 1 3 0 processed 14760 ao basis integrals from 25 buffers. processed 21825 ao basis integrals from 37 buffers. processed 37150 ao basis integrals from 62 buffers. 9 -76.7262641837 0.1152941631D-08 largest error matrix element: -0.1447513364D-09 norm of error vector: 0.5285372767D-09 current occupation vector 3 1 3 0 3 1 3 0 sum over diagonal and offdiagdiagonal of C(T)*S*C for irrep 1 -4.20774526332934D-014 7.50425211352457D-015 reorthoganalization of MOs is carried out sum over diagonal and offdiagdiagonal of C(T)*S*C for irrep 1 1.11022302462516D-016 3.33192859904674D-016 sum over diagonal and offdiagdiagonal of C(T)*S*C for irrep 2 -6.66133814775094D-016 2.55700156771025D-015 reorthoganalization of MOs is carried out sum over diagonal and offdiagdiagonal of C(T)*S*C for irrep 2 -1.11022302462516D-016 -8.28203404836837D-017 sum over diagonal and offdiagdiagonal of C(T)*S*C for irrep 3 -1.89848137210902D-014 -1.74650842532251D-014 reorthoganalization of MOs is carried out sum over diagonal and offdiagdiagonal of C(T)*S*C for irrep 3 -6.66133814775094D-016 7.43403054502745D-016 sum over diagonal and offdiagdiagonal of C(T)*S*C for irrep 4 -2.33146835171283D-015 1.86456295946971D-015 reorthoganalization of MOs is carried out sum over diagonal and offdiagdiagonal of C(T)*S*C for irrep 4 -2.22044604925031D-016 1.20585952946617D-016 processed 14760 ao basis integrals from 25 buffers. processed 21825 ao basis integrals from 37 buffers. processed 37150 ao basis integrals from 62 buffers. 10 -76.7262641837 0.1917901948D-09 largest error matrix element: -0.2614632442D-10 norm of error vector: 0.1036560331D-09 current occupation vector 3 1 3 0 3 1 3 0 SCF has converged. processed 14760 ao basis integrals from 25 buffers. processed 21825 ao basis integrals from 37 buffers. processed 37150 ao basis integrals from 62 buffers. E(SCF)= -76.7262641837 0.5088879318D-10 Eigenvector printing suppressed. @PUTMOS-I, Writing converged MOs to NEWMOS. @PUTMOS-I, Symmetry 1 Full 3 Partial 3 @PUTMOS-I, Symmetry 2 Full 1 Partial 1 @PUTMOS-I, Symmetry 3 Full 3 Partial 3 @PUTMOS-I, Symmetry 4 Full 1 Partial 1 @PUTMOS-I, NEWMOS already exists and will be deleted. @PRJDEN-I, Analyzing reference function density. Trace of projected alpha density matrix = 1.000000000 Alpha part of wavefunction is symmetric. ORBITAL EIGENVALUES (ALPHA) (1H = 27.2116080 eV) MO # E(hartree) E(eV) FULLSYM COMPSYM ---- -------------------- -------------------- ------- --------- 1 1 -11.3089920964 -307.7358598027 Ag Ag (1) 2 21 -11.3077906252 -307.7031658403 Bu Bu (3) 3 2 -1.0022544698 -27.2729557474 Ag Ag (1) 4 22 -0.7654349950 -20.8287170333 Bu Bu (3) 5 3 -0.5856556858 -15.9366329447 Ag Ag (1) 6 23 -0.4160898325 -11.3224734137 Bu Bu (3) 7 16 -0.3795352221 -10.3277636867 Au Au (2) +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ 8 4 0.0256334723 0.6975280007 Ag Ag (1) 9 36 0.1262894398 3.4365387308 Bg Bg (4) 10 24 0.2576933638 7.0122508010 Bu Bu (3) 11 5 0.3357044929 9.1350590637 Ag Ag (1) 12 25 0.3666781930 9.9779032507 Bu Bu (3) 13 6 0.4173066263 11.3555843301 Ag Ag (1) 14 26 0.4615685697 12.5600229850 Bu Bu (3) 15 17 0.4798826753 13.0583792459 Au Au (2) 16 7 0.5380789652 14.6419938737 Ag Ag (1) 17 37 0.5812207101 15.8159501258 Bg Bg (4) 18 27 0.7336354703 19.9634008339 Bu Bu (3) 19 8 0.7498152585 20.4036788857 Ag Ag (1) 20 28 1.0542239680 28.6871293613 Bu Bu (3) 21 29 1.1683563512 31.7928550343 Bu Bu (3) 22 9 1.2313171317 33.5061191118 Ag Ag (1) 23 18 1.2856496268 34.9845936692 Au Au (2) 24 38 1.3070669490 35.5673934461 Bg Bg (4) 25 10 1.4661893774 39.8973705925 Ag Ag (1) 26 30 1.4757598421 40.1577983248 Bu Bu (3) 27 19 1.5715211478 42.7636174384 Au Au (2) 28 11 1.7922554429 48.7701525483 Ag Ag (1) 29 31 1.8578643711 50.5554769833 Bu Bu (3) 30 39 1.9025328288 51.7709775435 Bg Bg (4) 31 32 2.1109442275 57.4421868298 Bu Bu (3) 32 12 2.1197582685 57.6820310569 Ag Ag (1) 33 20 2.2135879212 60.2352867840 Au Au (2) 34 40 2.3360655733 63.5681006441 Bg Bg (4) 35 13 2.4122322041 65.6407171421 Ag Ag (1) 36 33 2.5552554827 69.5326105361 Bu Bu (3) 37 34 2.8935520721 78.7382047144 Bu Bu (3) 38 14 2.9465004316 80.1790147163 Ag Ag (1) 39 15 23.8009668288 647.6625793669 Ag Ag (1) 40 35 24.1355337339 656.7666828390 Bu Bu (3) VSCF finished. @CHECKOUT-I, Total execution time : 0.0700 seconds. in runit xvscf 0 scf called here for findif GETMEM: Allocated 24 MB of memory in. Full RHF integral transformation Transformation of IIII integrals : 1 pass through the AO integral file was required. 14760 AO integrals were read. 14760 MO integrals were written to HF2. Transformation of IIJJ integrals : 1 pass through the AO integral file was required. 21825 AO integrals were read. 21825 MO integrals were written to HF2. Transformation of IJIJ integrals : 1 pass through the AO integral file was required. 37150 AO integrals were read. 37150 MO integrals were written to HF2. Transformation of IJKL integrals : 1 pass through the AO integral file was required. 16875 AO integrals were read. 16875 MO integrals were written to HF2. Summary of active molecular orbitals: ------------------------------------------------------------------------ Index Eigenvalue Symmetry Index Eigenvalue Symmetry ------------------------------------------------------------------------ 1 -11.3089921 1 21 1.2856496 2 2 -1.0022545 1 22 1.5715211 2 3 -0.5856557 1 23 2.2135879 2 4 -0.3795352 2 24 0.2576934 3 5 -11.3077906 3 25 0.3666782 3 6 -0.7654350 3 26 0.4615686 3 7 -0.4160898 3 27 0.7336355 3 8 0.0256335 1 28 1.0542240 3 9 0.3357045 1 29 1.1683564 3 10 0.4173066 1 30 1.4757598 3 11 0.5380790 1 31 1.8578644 3 12 0.7498153 1 32 2.1109442 3 13 1.2313171 1 33 2.5552555 3 14 1.4661894 1 34 2.8935521 3 15 1.7922554 1 35 24.1355337 3 16 2.1197583 1 36 0.1262894 4 17 2.4122322 1 37 0.5812207 4 18 2.9465004 1 38 1.3070669 4 19 23.8009668 1 39 1.9025328 4 20 0.4798827 2 40 2.3360656 4 ------------------------------------------------------------------------ @CHECKOUT-I, Total execution time : 0.0700 seconds. in runit xvtran 0 GETMEM: Allocated 24 MB of memory in. @GMOIAA-I, Processing MO integrals for spin case AA. @GMOIAA-I, Generation of integral list completed. TYPE NUMBER ---- -------- PPPP 41773 PPPH 34808 PPHH 7489 PHPH 4477 PHHH 1915 HHHH 148 TOTAL 90610 @FORMT2-I, Second-order MBPT correlation energies: ---------------------------------------------- E(SCF) = -76.726264183660 a.u. E2(AA) = -0.036523617136 a.u. E2(AB) = -0.253281180689 a.u. E2(TOT) = -0.326328414961 a.u. Total MBPT(2) energy = -77.052592598621 a.u. ---------------------------------------------- Largest T2 amplitudes for spin case AB: _ _ _ _ _ _ i j a b i j a b i j a b ----------------------------------------------------------------------------- [ 7 7 8 8]-0.13698 [ 4 4 36 36]-0.09872 [ 7 4 8 36]-0.08987 [ 4 7 36 8]-0.08987 [ 4 4 37 36]-0.04072 [ 4 4 36 37]-0.04072 [ 7 3 8 27]-0.03658 [ 3 7 27 8]-0.03658 [ 7 7 11 8] 0.03599 [ 7 7 8 11] 0.03599 [ 7 4 8 37]-0.03536 [ 4 7 37 8]-0.03536 [ 4 3 36 27]-0.03265 [ 3 4 27 36]-0.03265 [ 4 4 20 20]-0.03213 ----------------------------------------------------------------------------- Norm of T2AB vector ( 14747 symmetry allowed elements): 0.3490841554. ----------------------------------------------------------------------------- @CHECKOUT-I, Total execution time : 0.0400 seconds. in runit xintprc 0 GETMEM: Allocated 24 MB of memory in. Property integrals will be calculated. -------------------------------------------------------------- Property evaluated at Property type X Y Z -------------------------------------------------------------- Dipole moment ---- ---- ---- Quadrupole moment ---- ---- ---- Octopole moment ---- ---- ---- Relativisitic corr. ---- ---- ---- Second moment 0.0000000 0.0000000 0.0000000 Electron density 1.3050223 0.2313929 0.0000000 Electron density -1.3050223 -0.2313929 0.0000000 Electron density 2.6632887 -1.3500372 0.0000000 Electron density -2.6632887 1.3500372 0.0000000 Field gradient 1.3050223 0.2313929 0.0000000 Field gradient -1.3050223 -0.2313929 0.0000000 Field gradient 2.6632887 -1.3500372 0.0000000 Field gradient -2.6632887 1.3500372 0.0000000 Potential 1.3050223 0.2313929 0.0000000 Potential -1.3050223 -0.2313929 0.0000000 Potential 2.6632887 -1.3500372 0.0000000 Potential -2.6632887 1.3500372 0.0000000 -------------------------------------------------------------- @CHECKOUT-I, Total execution time : 0.2400 seconds. in runit xvprop 0 GETMEM: Allocated 24 MB of memory in. CC2 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 ----------------------------------------------------------------------------- [ 7 7 8 8]-0.13698 [ 4 4 36 36]-0.09872 [ 7 4 8 36]-0.08987 [ 4 7 36 8]-0.08987 [ 4 4 37 36]-0.04072 [ 4 4 36 37]-0.04072 [ 7 3 8 27]-0.03658 [ 3 7 27 8]-0.03658 [ 7 7 11 8] 0.03599 [ 7 7 8 11] 0.03599 [ 7 4 8 37]-0.03536 [ 4 7 37 8]-0.03536 [ 4 3 36 27]-0.03265 [ 3 4 27 36]-0.03265 [ 4 4 20 20]-0.03213 ----------------------------------------------------------------------------- Norm of T2AB vector ( 14747 symmetry allowed elements): 0.3490841554. ----------------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0365236 a.u. The AB contribution to the correlation energy is: -0.2532812 a.u. The total correlation energy is -0.326328414961 a.u. W(mnij) AB contribution = 0.0000000000 a.u. W(abef) AB contribution = 0.0000000000 a.u. W(mbej) AB contribution = 0.0000000000 a.u. After 1 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0007707860 0.0307251173 4 20 T2 AA 0.0000000000 0.0000000000 7 4 36 8 T2 AB 0.0000000000 0.0000000000 1 1 8 8 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0365097 a.u. The AB contribution to the correlation energy is: -0.2530392 a.u. The total correlation energy is -0.326058590469 a.u. Convergence information after 1 iterations: Largest element of residual vector : 0.30725117E-01. Largest element of DIIS residual : 0.30725117E-01. W(mnij) AB contribution = 0.0000053200 a.u. W(abef) AB contribution = 0.0000042021 a.u. W(mbej) AB contribution = 0.0001257968 a.u. After 2 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0001514123-0.0053121633 2 8 T2 AA 0.0000023627 0.0035248200 7 4 36 8 T2 AB 0.0000013234-0.0087753110 7 7 8 8 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0375404 a.u. The AB contribution to the correlation energy is: -0.2586472 a.u. The total correlation energy is -0.333728034792 a.u. Convergence information after 2 iterations: Largest element of residual vector : -0.87753110E-02. Largest element of DIIS residual : -0.89126620E-02. W(mnij) AB contribution = 0.0000101395 a.u. W(abef) AB contribution = 0.0000080666 a.u. W(mbej) AB contribution = 0.0001650239 a.u. After 3 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0001219436-0.0047317365 2 8 T2 AA 0.0000003769 0.0005395739 7 4 36 8 T2 AB 0.0000002186-0.0016146283 7 7 8 8 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0377150 a.u. The AB contribution to the correlation energy is: -0.2594926 a.u. The total correlation energy is -0.334922725196 a.u. Convergence information after 3 iterations: Largest element of residual vector : -0.47317365E-02. Largest element of DIIS residual : -0.22593836E-02. W(mnij) AB contribution = 0.0000216141 a.u. W(abef) AB contribution = 0.0000171134 a.u. W(mbej) AB contribution = 0.0002392913 a.u. After 4 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000221089-0.0013408778 3 8 T2 AA 0.0000000927-0.0000665829 6 4 36 8 T2 AB 0.0000000554-0.0002489613 7 7 8 8 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0379471 a.u. The AB contribution to the correlation energy is: -0.2606853 a.u. The total correlation energy is -0.336579583339 a.u. Convergence information after 4 iterations: Largest element of residual vector : -0.13408778E-02. Largest element of DIIS residual : -0.92565873E-03. W(mnij) AB contribution = 0.0000230617 a.u. W(abef) AB contribution = 0.0000182165 a.u. W(mbej) AB contribution = 0.0002484367 a.u. After 5 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000084891-0.0005790580 3 8 T2 AA 0.0000000394-0.0000543723 6 4 36 8 T2 AB 0.0000000194 0.0000708635 7 6 8 8 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0379610 a.u. The AB contribution to the correlation energy is: -0.2607305 a.u. The total correlation energy is -0.336652599771 a.u. Convergence information after 5 iterations: Largest element of residual vector : -0.57905797E-03. Largest element of DIIS residual : -0.33010952E-03. Largest T1 amplitudes for spin case AA: i a i a i a ----------------------------------------------------------------------------- [ 4 20 ] 0.03986 [ 2 8 ]-0.03537 [ 7 26 ] 0.03531 [ 7 27 ]-0.03270 [ 3 8 ]-0.02555 [ 4 22 ] 0.01472 [ 7 30 ] 0.01359 [ 7 29 ]-0.01303 [ 4 21 ] 0.01183 [ 3 11 ] 0.01084 [ 3 9 ] 0.00800 [ 2 11 ] 0.00750 [ 6 27 ] 0.00652 [ 3 16 ] 0.00625 [ 7 25 ] 0.00495 ----------------------------------------------------------------------------- Norm of T1AA vector ( 76 symmetry allowed elements): 0.0839646016. ----------------------------------------------------------------------------- Largest T2 amplitudes for spin case AB: _ _ _ _ _ _ i j a b i j a b i j a b ----------------------------------------------------------------------------- [ 7 7 8 8]-0.15010 [ 4 4 36 36]-0.10264 [ 7 4 8 36]-0.09632 [ 4 7 36 8]-0.09632 [ 4 4 37 36]-0.04474 [ 4 4 36 37]-0.04474 [ 7 7 11 8] 0.04139 [ 7 7 8 11] 0.04139 [ 7 4 8 37]-0.04019 [ 4 7 37 8]-0.04019 [ 7 3 8 27]-0.03993 [ 3 7 27 8]-0.03993 [ 4 3 36 27]-0.03462 [ 3 4 27 36]-0.03462 [ 4 4 37 37]-0.03244 ----------------------------------------------------------------------------- Norm of T2AB vector ( 14747 symmetry allowed elements): 0.3668670871. ----------------------------------------------------------------------------- W(mnij) AB contribution = 0.0000235038 a.u. W(abef) AB contribution = 0.0000185405 a.u. W(mbej) AB contribution = 0.0002517586 a.u. After 6 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000033165-0.0002320840 3 8 T2 AA 0.0000000134-0.0000190287 6 4 36 8 T2 AB 0.0000000067 0.0000270577 7 6 8 8 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0379644 a.u. The AB contribution to the correlation energy is: -0.2607366 a.u. The total correlation energy is -0.336665374488 a.u. Convergence information after 6 iterations: Largest element of residual vector : -0.23208405E-03. Largest element of DIIS residual : -0.11374908E-03. W(mnij) AB contribution = 0.0000236415 a.u. W(abef) AB contribution = 0.0000186411 a.u. W(mbej) AB contribution = 0.0002533036 a.u. After 7 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000008112-0.0000479494 3 8 T2 AA 0.0000000075-0.0000104434 6 4 36 8 T2 AB 0.0000000039 0.0000176045 7 6 8 8 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0379657 a.u. The AB contribution to the correlation energy is: -0.2607362 a.u. The total correlation energy is -0.336667655990 a.u. Convergence information after 7 iterations: Largest element of residual vector : -0.47949406E-04. Largest element of DIIS residual : 0.16439891E-04. W(mnij) AB contribution = 0.0000236486 a.u. W(abef) AB contribution = 0.0000186458 a.u. W(mbej) AB contribution = 0.0002536366 a.u. After 8 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000002622-0.0000139832 3 8 T2 AA 0.0000000007-0.0000008827 6 4 36 8 T2 AB 0.0000000005 0.0000022359 7 7 8 8 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0379659 a.u. The AB contribution to the correlation energy is: -0.2607346 a.u. The total correlation energy is -0.336666303034 a.u. Convergence information after 8 iterations: Largest element of residual vector : -0.13983224E-04. Largest element of DIIS residual : 0.62751706E-05. W(mnij) AB contribution = 0.0000236602 a.u. W(abef) AB contribution = 0.0000186551 a.u. W(mbej) AB contribution = 0.0002537817 a.u. After 9 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000623 0.0000021915 2 8 T2 AA 0.0000000005-0.0000005266 6 4 36 8 T2 AB 0.0000000002 0.0000008489 7 6 8 8 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0379660 a.u. The AB contribution to the correlation energy is: -0.2607347 a.u. The total correlation energy is -0.336666806278 a.u. Convergence information after 9 iterations: Largest element of residual vector : 0.21914769E-05. Largest element of DIIS residual : 0.19297278E-05. W(mnij) AB contribution = 0.0000236587 a.u. W(abef) AB contribution = 0.0000186543 a.u. W(mbej) AB contribution = 0.0002537814 a.u. After 10 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000267-0.0000014232 3 8 T2 AA 0.0000000001 0.0000000844 7 3 24 8 T2 AB 0.0000000001 0.0000001179 7 6 8 8 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0379660 a.u. The AB contribution to the correlation energy is: -0.2607346 a.u. The total correlation energy is -0.336666729309 a.u. Convergence information after 10 iterations: Largest element of residual vector : -0.14231995E-05. Largest element of DIIS residual : -0.45846877E-06. Largest T1 amplitudes for spin case AA: i a i a i a ----------------------------------------------------------------------------- [ 4 20 ] 0.03982 [ 2 8 ]-0.03533 [ 7 26 ] 0.03528 [ 7 27 ]-0.03263 [ 3 8 ]-0.02613 [ 4 22 ] 0.01473 [ 7 30 ] 0.01358 [ 7 29 ]-0.01302 [ 4 21 ] 0.01187 [ 3 11 ] 0.01095 [ 3 9 ] 0.00797 [ 2 11 ] 0.00749 [ 6 27 ] 0.00651 [ 3 16 ] 0.00626 [ 7 25 ] 0.00495 ----------------------------------------------------------------------------- Norm of T1AA vector ( 76 symmetry allowed elements): 0.0840754823. ----------------------------------------------------------------------------- Largest T2 amplitudes for spin case AB: _ _ _ _ _ _ i j a b i j a b i j a b ----------------------------------------------------------------------------- [ 7 7 8 8]-0.15008 [ 4 4 36 36]-0.10264 [ 7 4 8 36]-0.09632 [ 4 7 36 8]-0.09632 [ 4 4 37 36]-0.04473 [ 4 4 36 37]-0.04473 [ 7 7 11 8] 0.04139 [ 7 7 8 11] 0.04139 [ 7 4 8 37]-0.04018 [ 4 7 37 8]-0.04018 [ 7 3 8 27]-0.03994 [ 3 7 27 8]-0.03994 [ 4 3 36 27]-0.03463 [ 3 4 27 36]-0.03463 [ 4 4 37 37]-0.03243 ----------------------------------------------------------------------------- Norm of T2AB vector ( 14747 symmetry allowed elements): 0.3668548812. ----------------------------------------------------------------------------- W(mnij) AB contribution = 0.0000236605 a.u. W(abef) AB contribution = 0.0000186558 a.u. W(mbej) AB contribution = 0.0002537983 a.u. After 11 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000066-0.0000002784 3 8 T2 AA 0.0000000000 0.0000000238 7 2 27 8 T2 AB 0.0000000000-0.0000001035 7 7 8 8 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0379661 a.u. The AB contribution to the correlation energy is: -0.2607347 a.u. The total correlation energy is -0.336666853307 a.u. Convergence information after 11 iterations: Largest element of residual vector : -0.27838657E-06. Largest element of DIIS residual : -0.18779570E-06. W(mnij) AB contribution = 0.0000236609 a.u. W(abef) AB contribution = 0.0000186562 a.u. W(mbej) AB contribution = 0.0002538014 a.u. After 12 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000027-0.0000001595 3 8 T2 AA 0.0000000000 0.0000000075 7 6 9 8 T2 AB 0.0000000000-0.0000000178 7 7 8 8 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0379661 a.u. The AB contribution to the correlation energy is: -0.2607347 a.u. The total correlation energy is -0.336666886978 a.u. Convergence information after 12 iterations: Largest element of residual vector : -0.15949316E-06. Largest element of DIIS residual : -0.40186787E-07. W(mnij) AB contribution = 0.0000236612 a.u. W(abef) AB contribution = 0.0000186564 a.u. W(mbej) AB contribution = 0.0002538031 a.u. After 13 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000009-0.0000000615 3 8 T2 AA 0.0000000000-0.0000000016 4 3 36 24 T2 AB 0.0000000000-0.0000000037 7 7 8 8 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0379661 a.u. The AB contribution to the correlation energy is: -0.2607347 a.u. The total correlation energy is -0.336666906174 a.u. Convergence information after 13 iterations: Largest element of residual vector : -0.61526833E-07. Largest element of DIIS residual : -0.19992776E-07. W(mnij) AB contribution = 0.0000236613 a.u. W(abef) AB contribution = 0.0000186564 a.u. W(mbej) AB contribution = 0.0002538035 a.u. After 14 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000002-0.0000000156 3 8 T2 AA 0.0000000000-0.0000000014 6 4 36 8 T2 AB 0.0000000000 0.0000000022 7 7 8 8 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0379661 a.u. The AB contribution to the correlation energy is: -0.2607348 a.u. The total correlation energy is -0.336666909823 a.u. Convergence information after 14 iterations: Largest element of residual vector : -0.15609916E-07. Largest element of DIIS residual : -0.22856964E-08. W(mnij) AB contribution = 0.0000236613 a.u. W(abef) AB contribution = 0.0000186564 a.u. W(mbej) AB contribution = 0.0002538037 a.u. After 15 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000001-0.0000000036 3 8 T2 AA 0.0000000000-0.0000000001 7 4 36 10 T2 AB 0.0000000000 0.0000000002 7 7 10 8 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0379661 a.u. The AB contribution to the correlation energy is: -0.2607348 a.u. The total correlation energy is -0.336666910200 a.u. Convergence information after 15 iterations: Largest element of residual vector : -0.35662017E-08. Largest element of DIIS residual : 0.88194650E-09. Largest T1 amplitudes for spin case AA: i a i a i a ----------------------------------------------------------------------------- [ 4 20 ] 0.03982 [ 2 8 ]-0.03533 [ 7 26 ] 0.03528 [ 7 27 ]-0.03263 [ 3 8 ]-0.02613 [ 4 22 ] 0.01473 [ 7 30 ] 0.01358 [ 7 29 ]-0.01302 [ 4 21 ] 0.01187 [ 3 11 ] 0.01095 [ 3 9 ] 0.00797 [ 2 11 ] 0.00749 [ 6 27 ] 0.00651 [ 3 16 ] 0.00626 [ 7 25 ] 0.00495 ----------------------------------------------------------------------------- Norm of T1AA vector ( 76 symmetry allowed elements): 0.0840761257. ----------------------------------------------------------------------------- Largest T2 amplitudes for spin case AB: _ _ _ _ _ _ i j a b i j a b i j a b ----------------------------------------------------------------------------- [ 7 7 8 8]-0.15008 [ 4 4 36 36]-0.10264 [ 7 4 8 36]-0.09632 [ 4 7 36 8]-0.09632 [ 4 4 37 36]-0.04473 [ 4 4 36 37]-0.04473 [ 7 7 11 8] 0.04139 [ 7 7 8 11] 0.04139 [ 7 4 8 37]-0.04018 [ 4 7 37 8]-0.04018 [ 7 3 8 27]-0.03994 [ 3 7 27 8]-0.03994 [ 4 3 36 27]-0.03463 [ 3 4 27 36]-0.03463 [ 4 4 37 37]-0.03243 ----------------------------------------------------------------------------- Norm of T2AB vector ( 14747 symmetry allowed elements): 0.3668550970. ----------------------------------------------------------------------------- W(mnij) AB contribution = 0.0000236613 a.u. W(abef) AB contribution = 0.0000186564 a.u. W(mbej) AB contribution = 0.0002538037 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 7 24 T2 AA 0.0000000000-0.0000000001 6 4 36 8 T2 AB 0.0000000000 0.0000000001 7 6 8 8 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0379661 a.u. The AB contribution to the correlation energy is: -0.2607348 a.u. The total correlation energy is -0.336666910240 a.u. Convergence information after 16 iterations: Largest element of residual vector : -0.31546691E-09. Largest element of DIIS residual : -0.32849379E-09. W(mnij) AB contribution = 0.0000236613 a.u. W(abef) AB contribution = 0.0000186564 a.u. W(mbej) AB contribution = 0.0002538037 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 2 8 T2 AA 0.0000000000 0.0000000000 6 4 36 8 T2 AB 0.0000000000 0.0000000000 7 6 8 8 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0379661 a.u. The AB contribution to the correlation energy is: -0.2607348 a.u. The total correlation energy is -0.336666910208 a.u. Convergence information after 17 iterations: Largest element of residual vector : 0.13236319E-09. Largest element of DIIS residual : -0.65303786E-10. W(mnij) AB contribution = 0.0000236613 a.u. W(abef) AB contribution = 0.0000186564 a.u. W(mbej) AB contribution = 0.0002538037 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 7 24 T2 AA 0.0000000000 0.0000000000 7 4 36 8 T2 AB 0.0000000000 0.0000000000 7 2 8 25 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0379661 a.u. The AB contribution to the correlation energy is: -0.2607348 a.u. The total correlation energy is -0.336666910201 a.u. Convergence information after 18 iterations: Largest element of residual vector : -0.34359614E-10. Largest element of DIIS residual : -0.22252269E-10. Amplitude equations converged in 18iterations. The AA contribution to the correlation energy is: -0.0379661 a.u. The AB contribution to the correlation energy is: -0.2607348 a.u. The total correlation energy is -0.336666910198 a.u. The CC iterations have converged. Summary of iterative solution of CC equations ----------------------------------------------------------- Correlation Total Iteration Energy Energy ----------------------------------------------------------- 0 -0.326328414961 -77.052592598621 DIIS 1 -0.326058590469 -77.052322774129 DIIS 2 -0.333728034792 -77.059992218452 DIIS 3 -0.334922725196 -77.061186908857 DIIS 4 -0.336579583339 -77.062843767000 DIIS 5 -0.336652599771 -77.062916783432 DIIS 6 -0.336665374488 -77.062929558149 DIIS 7 -0.336667655990 -77.062931839651 DIIS 8 -0.336666303034 -77.062930486695 DIIS 9 -0.336666806278 -77.062930989938 DIIS 10 -0.336666729309 -77.062930912969 DIIS 11 -0.336666853307 -77.062931036967 DIIS 12 -0.336666886978 -77.062931070638 DIIS 13 -0.336666906174 -77.062931089834 DIIS 14 -0.336666909823 -77.062931093483 DIIS 15 -0.336666910200 -77.062931093860 DIIS 16 -0.336666910240 -77.062931093900 DIIS 17 -0.336666910208 -77.062931093868 DIIS 18 -0.336666910198 -77.062931093859 DIIS ----------------------------------------------------------- A miracle has come to pass. The CC iterations have converged. @CHECKOUT-I, Total execution time : 0.8200 seconds. in runit xvcc 0 GETMEM: Allocated 24 MB of memory in. Hbar is calculated for a CC2 wave function. @hbarijka: xnorm( 1 ) = 0.899729487768166 @hbarijka: xnorm( 4 ) = 3.62398786549805 Calculation of Hbar completed. @CHECKOUT-I, Total execution time : 0.1000 seconds. in runit xlambda 0 GETMEM: Allocated 24 MB of memory in. EOMEE-CC2 excitation energies will be evaluated. @SETMET-I, Maximum overlap method used for root searches. @PARSEINP-I, Input particle-hole excitations used as initial guesses. @PARSEINP-I, Starting vectors supplied for 1 roots. ----------------------------------------------------------------------- Root Element I J A B Spin Case Weight ----------------------------------------------------------------------- 1 1 4 0 8 0 AA 1.0000 Guess vectors transform as symmetry 2. ----------------------------------------------------------------------- @SETMET-I, VPROP property integrals are used. @SETMET-I, A total of 1 final states will be studied. Summary of active alpha molecular orbitals: ------------------------------------------------------------------------------ Orbital Symm. Eigenvalue ------------------------------------------------------------------------------ 1 1 -11.3090 1.735 0.086 0.032 0.302 0.000 0.000 2 1 -1.0023 1.953 0.941 0.814 -0.244 0.000 0.000 3 1 -0.5857 5.082 1.089 0.562 -1.259 0.000 0.000 4 2 -0.3795 2.110 0.897 2.561 0.178 0.000 0.000 5 3 -11.3078 1.736 0.086 0.032 0.302 0.000 0.000 6 3 -0.7654 5.614 1.231 0.704 -1.421 0.000 0.000 7 3 -0.4161 2.623 2.602 0.898 1.180 0.000 0.000 8 1 0.0256 5.123 3.012 1.008 1.564 0.000 0.000 9 1 0.3357 5.227 8.179 2.084 -0.084 0.000 0.000 10 1 0.4173 12.393 2.399 2.116 -0.587 0.000 0.000 11 1 0.5381 5.830 5.843 2.136 1.955 0.000 0.000 12 1 0.7498 3.832 1.551 3.227 0.123 0.000 0.000 13 1 1.2313 7.183 4.126 0.992 -3.441 0.000 0.000 14 1 1.4662 6.324 2.235 0.803 -1.656 0.000 0.000 15 1 1.7923 3.928 1.767 1.185 -0.803 0.000 0.000 16 1 2.1198 4.618 1.651 0.648 -0.517 0.000 0.000 17 1 2.4122 6.006 2.016 0.398 -2.258 0.000 0.000 18 1 2.9465 4.707 2.034 0.474 -1.095 0.000 0.000 19 1 23.8010 1.789 0.147 0.098 0.285 0.000 0.000 20 2 0.4799 3.211 2.227 6.615 0.202 0.000 0.000 21 2 1.2856 5.077 1.268 1.217 -1.748 0.000 0.000 22 2 1.5715 3.345 1.135 1.131 0.137 0.000 0.000 23 2 2.2136 4.230 1.634 1.203 -1.380 0.000 0.000 24 3 0.2577 16.132 3.329 2.521 0.920 0.000 0.000 25 3 0.3667 9.848 3.950 1.888 -1.536 0.000 0.000 26 3 0.4616 2.281 7.274 2.944 0.020 0.000 0.000 27 3 0.7336 3.374 1.066 0.812 0.165 0.000 0.000 28 3 1.0542 7.241 2.595 2.305 -0.428 0.000 0.000 29 3 1.1684 7.301 3.565 1.291 -1.951 0.000 0.000 30 3 1.4758 5.498 1.821 0.898 -0.931 0.000 0.000 31 3 1.8579 5.720 2.013 0.534 -1.819 0.000 0.000 32 3 2.1109 5.599 2.324 0.900 -1.944 0.000 0.000 33 3 2.5553 4.097 1.127 0.526 0.007 0.000 0.000 34 3 2.8936 5.481 2.053 0.540 -2.193 0.000 0.000 35 3 24.1355 1.830 0.149 0.086 0.303 0.000 0.000 36 4 0.1263 4.770 1.308 3.546 0.535 0.000 0.000 37 4 0.5812 5.819 1.784 5.016 0.790 0.000 0.000 38 4 1.3071 4.300 1.618 1.197 -1.272 0.000 0.000 39 4 1.9025 4.804 1.722 1.377 -1.655 0.000 0.000 40 4 2.3361 3.647 0.753 1.171 0.134 0.000 0.000 ------------------------------------------------------------------------------ @DOEOMEE-I, Excitation energies computed by the EOMEE-CC2/CC2-LR method. @DOEOMEE-I, right-hand eigenvectors will be computed. Beginning symmetry block 2. 1 roots requested. @DOEOMEE-I, Matrix dimension for diagonalization: 11973 ________________________________________________________________________ Subspace Eigenvalue Iteration Dimension (a.u.) (eV) Overlap Residual ________________________________________________________________________ @NEWGES-I, Using user-supplied guess. newges 1 1 0.2091121D+00 0.5690275D+01 .000000D+00 .223206D+00 2 2 0.1412447D+00 0.3843495D+01 .973735D+00 .659125D-01 3 3 0.1393084D+00 0.3790805D+01 .998707D+00 .208523D-01 4 4 0.1390358D+00 0.3783387D+01 .999768D+00 .429274D-02 L-O-C-K-I-N-G O-N R-O-O-T 5 5 0.1390537D+00 0.3783872D+01 .999990D+00 .136435D-02 6 6 0.1390451D+00 0.3783639D+01 .999998D+00 .420222D-03 7 7 0.1390432D+00 0.3783589D+01 .100000D+01 .987447D-04 8 8 0.1390433D+00 0.3783590D+01 .100000D+01 .332148D-04 9 9 0.1390432D+00 0.3783588D+01 .100000D+01 .802744D-05 10 10 0.1390432D+00 0.3783588D+01 .100000D+01 .244400D-05 11 11 0.1390432D+00 0.3783589D+01 .100000D+01 .654215D-06 12 12 0.1390432D+00 0.3783588D+01 .100000D+01 .118360D-06 13 13 0.1390432D+00 0.3783588D+01 .100000D+01 .227653D-07 14 14 0.1390432D+00 0.3783588D+01 .100000D+01 .423792D-08 15 15 0.1390432D+00 0.3783588D+01 .100000D+01 .999919D-09 16 16 0.1390432D+00 0.3783588D+01 .100000D+01 .220890D-09 17 17 0.1390432D+00 0.3783588D+01 .100000D+01 .661165D-10 Converged eigenvalue: 0.139043222832985 a.u. Total EOMEE-CC2 electronic energy -76.923887871025709 a.u. 4 0 8 0 0.6879086514 AA 4 0 11 0 -0.0845682506 AA 7 0 36 0 -0.0608896783 AA 4 0 12 0 0.0286700525 AA 4 0 10 0 0.0230663799 AA 7 4 8 27 0.0217091964 ABAB 4 7 27 8 0.0217091964 ABAB 7 4 8 26 -0.0194962611 ABAB 4 7 26 8 -0.0194962611 ABAB 4 4 36 26 -0.0184673623 ABAB 4 4 26 36 -0.0184673623 ABAB 7 4 8 30 -0.0182894308 ABAB 4 7 30 8 -0.0182894308 ABAB 7 0 37 0 -0.0156230366 AA 4 4 20 11 0.0155580229 ABAB 4 4 11 20 0.0155580229 ABAB 7 4 8 29 0.0153909249 ABAB 4 7 29 8 0.0153909249 ABAB 4 4 22 8 -0.0153370251 ABAB 4 4 8 22 -0.0153370251 ABAB 4 4 36 27 0.0146232858 ABAB 4 4 27 36 0.0146232858 ABAB 6 2 36 8 0.0142912432 ABAB 2 6 8 36 0.0142912432 ABAB 7 4 26 11 0.0135153134 ABAB 4 7 11 26 0.0135153134 ABAB 7 4 8 25 -0.0134056838 ABAB 4 7 25 8 -0.0134056838 ABAB 4 2 12 8 -0.0129847699 ABAB 2 4 8 12 -0.0129847699 ABAB Eigenvector is saved on CCRE_2_1 @RNORM-I, Processing right-hand wavefunction. lenc2ab 11934 18 1 0.1390432D+00 0.3783588D+01 .000000D+00 .336093D-01 19 2 0.1390432D+00 0.3783588D+01 .999677D+00 .184393D-01 20 3 0.1390432D+00 0.3783588D+01 .999988D+00 .632004D-02 21 4 0.1390432D+00 0.3783588D+01 .999998D+00 .172542D-02 22 5 0.1390432D+00 0.3783588D+01 .999998D+00 .367314D-03 23 6 0.1390432D+00 0.3783588D+01 .100000D+01 .152523D-03 24 7 0.1390432D+00 0.3783588D+01 .100000D+01 .300161D-04 25 8 0.1390432D+00 0.3783588D+01 .100000D+01 .766207D-05 26 9 0.1390432D+00 0.3783588D+01 .100000D+01 .277138D-05 27 10 0.1390432D+00 0.3783588D+01 .100000D+01 .641760D-06 28 11 0.1390432D+00 0.3783588D+01 .100000D+01 .864405D-07 29 12 0.1390432D+00 0.3783588D+01 .100000D+01 .207104D-07 30 13 0.1390432D+00 0.3783588D+01 .100000D+01 .503605D-08 31 14 0.1390432D+00 0.3783588D+01 .100000D+01 .106736D-08 32 15 0.1390432D+00 0.3783588D+01 .100000D+01 .238199D-09 33 16 0.1390432D+00 0.3783588D+01 .100000D+01 .723484D-10 Converged eigenvalue: 0.139043222833012 a.u. Total EOMEE-CC2 electronic energy -76.923887871025682 a.u. 4 0 8 0 0.6886171037 AA 4 0 11 0 -0.0725167188 AA 7 0 36 0 -0.0687688186 AA 4 0 12 0 0.0239076446 AA 7 4 8 27 0.0212993464 ABAB 4 7 27 8 0.0212993464 ABAB 7 4 8 26 -0.0203182663 ABAB 4 7 26 8 -0.0203182663 ABAB 4 4 36 26 -0.0199251624 ABAB 4 4 26 36 -0.0199251624 ABAB 4 0 10 0 0.0197348989 AA 7 4 8 30 -0.0178639917 ABAB 4 7 30 8 -0.0178639917 ABAB 7 0 37 0 -0.0168744208 AA 4 4 20 11 0.0164872488 ABAB 4 4 11 20 0.0164872488 ABAB 7 4 8 29 0.0149506774 ABAB 4 7 29 8 0.0149506774 ABAB 6 0 36 0 -0.0147989738 AA 4 4 22 8 -0.0146245751 ABAB 4 4 8 22 -0.0146245751 ABAB 7 4 26 11 0.0144309927 ABAB 4 7 11 26 0.0144309927 ABAB 6 2 36 8 0.0143222962 ABAB 2 6 8 36 0.0143222962 ABAB 7 4 8 25 -0.0137556220 ABAB 4 7 25 8 -0.0137556220 ABAB 4 4 36 27 0.0137400284 ABAB 4 4 27 36 0.0137400284 ABAB 4 2 12 8 -0.0134421124 ABAB Eigenvector is saved on CCLE_2_1 lenc2ab 11934 <0|PSI> = 0.0000000 = 0.9698755 = 0.0301245 1.00000000000000 should be one One-density contributions to E = 0.468719942061062 Sum of reference state and one-density contributions to E = -76.2575442415993 @CALCXI-I, Norm of xi amplitudes: 1.3891724936. @CLCZETA2-I, Using DIIS algorithm to solve ZETA equations. Convergence criterion : .10000D-09. Maximum subspace dimension : 5. Maximum number of iterations : 50. ----------------------------------------------------------------------- R E S I D U A L ----------------------------------------------------------------------- Subspace Current DIIS Iteration Dimension Iterate Extrapolant ----------------------------------------------------------------------- RMS Max RMS Max ----------------------------------------------------------------------- 1 1 0.4527241E-010.9602134E-02 0.4527241E-010.9602134E-02 2 2 0.1502998E-010.2598054E-02 0.1483018E-010.2537930E-02 3 3 0.5660427E-020.1172439E-02 0.3042986E-020.8844899E-03 4 4 0.1865103E-020.5068683E-03 0.1168321E-020.2373976E-03 5 5 0.5390879E-030.1555110E-03 0.2737666E-030.1148592E-03 6 5 0.1711905E-030.2461655E-04 0.1142637E-030.2635393E-04 7 5 0.6130829E-040.1414912E-04 0.2405659E-040.1007458E-04 8 5 0.1697453E-040.3041232E-05 0.1121614E-040.3030566E-05 9 5 0.6904288E-050.1379520E-05 0.2386571E-050.8749311E-06 10 5 0.1601863E-050.3715988E-06 0.9644088E-060.1564999E-06 11 5 0.4270436E-060.8580417E-07 0.2017690E-060.5173125E-07 12 5 0.9869182E-070.1706661E-07 0.5709545E-070.1127423E-07 13 5 0.2841203E-070.3497468E-08 0.1712982E-070.1983005E-08 14 5 0.7619856E-080.9929327E-09 0.2916298E-080.8600704E-09 15 5 0.1419940E-080.2141777E-09 0.9786165E-090.1359939E-09 16 5 0.4653855E-090.7701269E-10 0.2638750E-090.4496201E-10 @CLCZETA2-I, Zeta equations have converged. Most recent DIIS extrapolant used as solution vector. ----------------------------------------------------------------------- norm of zeta amplitudes 0.210410191034527 One-density contributions to E = 0.676386711998862 Sum of reference state and one-density contributions to E = -76.0498774716615 ------------------------------------------------------------------------ Excited state properties ------------------------------------------------------------------------ Dipole moment 0.000000000000 0.000000000000 0.000000000000 Second moment of charge distribution : XX : 43.892372 YY : 15.063723 ZZ : 9.247077 XY : 0.000000 YZ : 0.000000 YZ : 0.000000 Spherical average : 22.734390 ------------------------------------------------------------------------ Response Excited state properties ------------------------------------------------------------------------ Dipole moment 0.000000000000 0.000000000000 0.000000000000 Second moment of charge distribution : XX : 43.829259 YY : 14.974693 ZZ : 9.166691 XY : 0.000000 YZ : 0.000000 YZ : 0.000000 Spherical average : 22.656881 Total one-electron energy 0.6763867120 a.u. in tpdaibj out of tpdaibj @CHECKOUT-I, Total execution time : 1.1000 seconds. in runit xvee 0 GETMEM: Allocated 24 MB of memory in. EOM-CC2 density and intermediates are calculated. The iterative expansion of D(ai) converged after 13 iterations. ---------------------------------------------------------------------- Natural orbital occupation numbers ---------------------------------------------------------------------- 1.99951 1.99950 1.97920 1.97178 1.96049 1.93622 0.99646 0.98427 0.03752 0.02476 0.01674 0.01594 0.01300 0.01014 0.00767 0.00742 0.00619 0.00511 0.00454 0.00362 0.00343 0.00248 0.00242 0.00179 0.00178 0.00120 0.00105 0.00103 0.00064 0.00061 0.00058 0.00053 0.00051 0.00048 0.00041 0.00031 0.00028 0.00016 0.00015 0.00009 Trace of density matrix : 14.0000000000. ---------------------------------------------------------------------- Density calculation successfully completed. @CHECKOUT-I, Total execution time : 0.1400 seconds. in runit xdens 0 GETMEM: Allocated 24 MB of memory in. CC2 MO gammas will be sorted to Mulliken order. @CHECKOUT-I, Total execution time : 0.0600 seconds. in runit xanti 0 GETMEM: Allocated 24 MB of memory in. CC2 MO gammas will be transformed to the AO basis. @CHECKOUT-I, Total execution time : 0.0400 seconds. in runit xbcktrn 0 GETMEM: Allocated 24 MB of memory in. One- and two-electron integral derivatives are calculated for RHF-CC/MBPT gradients and dipole moments. Spherical gaussians are used. 2 types of atoms 2 symmetry operations Reflection in the XY-plane Rotation about the Z-axis 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 1 CGTO's of s type 1 CGTO's of p type 1 CGTO's of d type Atomic type number 2 -------------------- 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 coordinates ------------------------------------ 0 1 2 3 C #1 x 1 0 7 0 C #1 y 2 0 8 0 C #1 z 0 5 0 11 H #2 x 3 0 9 0 H #2 y 4 0 10 0 H #2 z 0 6 0 12 Cartesian Coordinates --------------------- Total number of coordinates: 12 1 C #1 1 x 1.3050222621 2 y 0.2313928601 3 z 0.0000000000 4 C #1 2 x -1.3050222621 5 y -0.2313928601 6 z 0.0000000000 7 H #2 1 x 2.6632886591 8 y -1.3500372089 9 z 0.0000000000 10 H #2 2 x -2.6632886591 11 y 1.3500372089 12 z 0.0000000000 Symmetry Coordinates -------------------- Number of coordinates in each symmetry: 4 2 4 2 Symmetry 1 1 C #1 x 1 - 4 2 C #1 y 2 - 5 3 H #2 x 7 - 10 4 H #2 y 8 - 11 Symmetry 2 5 C #1 z 3 + 6 6 H #2 z 9 + 12 Symmetry 3 7 C #1 x 1 + 4 8 C #1 y 2 + 5 9 H #2 x 7 + 10 10 H #2 y 8 + 11 Symmetry 4 11 C #1 z 3 - 6 12 H #2 z 9 - 12 Symmmetry Orbitals ------------------ Number of orbitals in each symmetry: 16 5 16 5 Symmetry 1 1 C #1 s 1 + 2 2 C #1 s 3 + 4 3 C #1 s 5 + 6 4 C #1 s 7 + 8 5 C #1 x 9 - 10 6 C #1 x 11 - 12 7 C #1 y 13 - 14 8 C #1 y 15 - 16 9 C #1 xx 21 + 22 10 C #1 xy 23 + 24 11 C #1 yy 27 + 28 12 C #1 zz 31 + 32 13 H #2 s 33 + 34 14 H #2 s 35 + 36 15 H #2 x 37 - 38 16 H #2 y 39 - 40 Symmetry 2 17 C #1 z 17 + 18 18 C #1 z 19 + 20 19 C #1 xz 25 - 26 20 C #1 yz 29 - 30 21 H #2 z 41 + 42 Symmetry 3 22 C #1 s 1 - 2 23 C #1 s 3 - 4 24 C #1 s 5 - 6 25 C #1 s 7 - 8 26 C #1 x 9 + 10 27 C #1 x 11 + 12 28 C #1 y 13 + 14 29 C #1 y 15 + 16 30 C #1 xx 21 - 22 31 C #1 xy 23 - 24 32 C #1 yy 27 - 28 33 C #1 zz 31 - 32 34 H #2 s 33 - 34 35 H #2 s 35 - 36 36 H #2 x 37 + 38 37 H #2 y 39 + 40 Symmetry 4 38 C #1 z 17 - 18 39 C #1 z 19 - 20 40 C #1 xz 25 + 26 41 C #1 yz 29 + 30 42 H #2 z 41 - 42 Translational redundant coordinates are : ----------------------------------------- perturbation 1 in 3 (x-translation) perturbation number: 7 perturbation 2 in 3 (y-translation) perturbation number: 8 perturbation 1 in 2 (z-translation) perturbation number: 5 relation for x-direction : 1 = - ( 3 ) relation for y-direction : 2 = - ( 4 ) relation for z-direction : 1 = - ( 2 ) 4 2 4 2 Translational invariance is used. Nuclear repulsion gradient -------------------------- C #1 x -8.9698734594 C #1 y -3.6921560374 H #2 x -2.5285917383 H #2 y 2.3116060144 C #1 1 -4.4849367297 -1.8460780187 0.0000000000 C #1 2 4.4849367297 1.8460780187 0.0000000000 H #2 1 -1.2642958691 1.1558030072 0.0000000000 H #2 2 1.2642958691 -1.1558030072 0.0000000000 Kinetic energy integral gradient -------------------------------- C #1 x -0.7642493781 C #1 y -0.8470215343 H #2 x -0.5595779496 H #2 y 0.6120043743 C #1 1 -0.3821246890 -0.4235107672 0.0000000000 C #1 2 0.3821246890 0.4235107672 0.0000000000 H #2 1 -0.2797889748 0.3060021871 0.0000000000 H #2 2 0.2797889748 -0.3060021871 0.0000000000 Nuclear attraction integral gradient ------------------------------------ C #1 x 20.2799509226 C #1 y 10.4527320503 H #2 x 6.6801045250 H #2 y -6.5620472158 C #1 1 10.1399754613 5.2263660252 0.0000000000 C #1 2 -10.1399754613 -5.2263660252 0.0000000000 H #2 1 3.3400522625 -3.2810236079 0.0000000000 H #2 2 -3.3400522625 3.2810236079 0.0000000000 Reorthonormalization gradient ----------------------------- C #1 x -0.3337254950 C #1 y -0.5350415413 H #2 x -0.2929235771 H #2 y 0.3632200189 C #1 1 -0.1668627475 -0.2675207707 0.0000000000 C #1 2 0.1668627475 0.2675207707 0.0000000000 H #2 1 -0.1464617886 0.1816100095 0.0000000000 H #2 2 0.1464617886 -0.1816100095 0.0000000000 Electronic contributions to dipole moment ----------------------------------------- All components zero by symmetry Conversion factor used: 1 Debye = 2.54177000 a.u. Evaluation of 1e integral derivatives required 0.03 seconds. Sort of Gammas required for CC/MBPT gradients. Sort performed in core. Sort of Gammas required 0.03 seconds. Two-electron integral gradient ------------------------------ C #1 x -10.2121036572 C #1 y -5.3784768973 H #2 x -3.2990437574 H #2 y 3.2752155288 C #1 1 -5.1060518286 -2.6892384486 0.0000000000 C #1 2 5.1060518286 2.6892384486 0.0000000000 H #2 1 -1.6495218787 1.6376077644 0.0000000000 H #2 2 1.6495218787 -1.6376077644 0.0000000000 Evaluation of 2e integral derivatives required 0.63 seconds. Molecular gradient ------------------ C #1 x -0.0000010671 C #1 y 0.0000360400 H #2 x -0.0000324974 H #2 y -0.0000012793 C #1 1 -0.0000005335 0.0000180200 0.0000000000 C #1 2 0.0000005335 -0.0000180200 0.0000000000 H #2 1 -0.0000162487 -0.0000006396 0.0000000000 H #2 2 0.0000162487 0.0000006396 0.0000000000 Molecular gradient norm 0.486E-04 Total dipole moment ------------------- All components zero by symmetry Conversion factor used: 1 Debye = 2.54177000 a.u. cpu in psphcrt 2.00000107288361D-002 cpu in intexp 6.99999928474426D-002 cpu in dfock 0.00000000000000D+000 cpu in drsym2 0.00000000000000D+000 cpu in dplunk 0.00000000000000D+000 @CHECKOUT-I, Total execution time : 0.6600 seconds. in runit xvdint 0 @GTFLGS-W, Keyword ZETA_CONV not known and is ignored. JODA beginning optimization cycle # 7. Retrieving information from last optimization cycle. Internal coordinate forces and energy gradients (atomic units): R dV/dR R dV/dR R dV/dR [RCC ] 2.65076 -0.0000135 [RCH ] 2.08466 -0.0000101 [A ] 2.10494 -0.0000266 [RCH ] 2.08466 -0.0000101 [A ] 2.10494 -0.0000266 [D180 ] 3.14159 0.0000000 Hessian from cycle 6 read. BFGS update using last two gradients and previous step. Optimization cycle 7. Updating structure with Newton-Raphson step. @EFOL-I, Current internal coordinate Hessian written to FCMINT. There are 3 independent internal coordinates which will be optimized. Hessian matrix in totally symmetric symmetry coordinates: RCC RCH A RCC 0.556675 0.046937 0.123168 RCH 0.046937 0.389253 0.035112 A 0.123168 0.035112 0.188422 The eigenvectors of the Hessian matrix: 1 2 3 RCC 0.279342 0.259417 0.924484 RCH 0.085312 -0.965710 0.245207 A -0.956394 -0.010373 0.291894 The eigenvalues of the Hessian matrix: 0.14932 0.37702 0.60801 Gradients along Hessian eigenvectors: 0.00003 0.00001 -0.00003 There are 0 negative eigenvalues. Summary of Optimization Cycle: The maximum unscaled step is: 0.00015. Scale factor set to: 1.00000. Forces are in hartree/bohr and hartree/radian. Parameter values are in Angstroms and degrees. -------------------------------------------------------------------------- Parameter dV/dR Step Rold Rnew -------------------------------------------------------------------------- RCC -0.0000134901 -0.0000128479 1.4027189407 1.4027060928 RCH -0.0000101017 0.0000076921 1.1031545049 1.1031621971 A -0.0000265650 0.0085657333 120.6041952553 120.6127609885 -------------------------------------------------------------------------- Minimum force: 0.000010102 / RMS force: 0.000018163 Updating structure... Rotational constants (in cm-1): 1.0011483432 1.0911087665 12.1426922376 Rotational constants (in MHz): 30013.6764670492 32710.6224874845 364028.8062631281 ---------------------------------------------------------------- Z-matrix Atomic Coordinates (in bohr) Symbol Number X Y Z ---------------------------------------------------------------- C 6 1.30501146 0.23138423 0.00000000 C 6 -1.30501146 -0.23138423 0.00000000 H 1 2.66351586 -1.34986056 0.00000000 H 1 -2.66351586 1.34986056 0.00000000 ---------------------------------------------------------------- Interatomic distance matrix (Angstroms) C C H H [ 1] [ 2] [ 3] [ 4] C [ 1] 0.00000 C [ 2] 1.40271 0.00000 H [ 3] 1.10316 2.18187 0.00000 H [ 4] 2.18187 1.10316 3.16029 0.00000 Rotational constants (in cm-1): 12.1426922376 1.0911087665 1.0011483432 Rotational constants (in MHz): 364028.8062631279 32710.6224874845 30013.6764670492 @GTFLGS-W, Keyword ZETA_CONV not known and is ignored. There are 40 basis functions. in runit xjoda 0 Serial version of molecule started ------------------------------------------------------------------- input from MOL file ------------------------------------------------------------------- INTGRL 1 0 1 0 0 0 0 0 0 *** ACES2 Program System (Release V0.1) *** Acetylene, CCSD/DZP excited-state geometry optimization 2 2 Z XY 0.10E-08 0 0 9999.00 3.00 6.00000000 1 3 1 1 1 C #1 1.305011462792 0.231384233852 0.000000000000 9 4 4232.6098633000 0.0020290000 0.0000000000 0.000000000 0.0000000000 634.8820190000 0.0155350000 0.0000000000 0.000000000 0.0000000000 146.0970001000 0.0754110000 0.0000000000 0.000000000 0.0000000000 42.4973984000 0.2571210000 0.0000000000 0.000000000 0.0000000000 14.1892004000 0.5965550000 0.0000000000 0.000000000 0.0000000000 1.9665999000 0.2425170000 0.0000000000 0.000000000 0.0000000000 5.1476998000 0.0000000000 1.0000000000 0.000000000 0.0000000000 0.4962000000 0.0000000000 0.0000000000 1.000000000 0.0000000000 0.1533000000 0.0000000000 0.0000000000 0.000000000 1.0000000000 5 2 18.1557007000 0.0185340000 0.0000000000 3.9863999000 0.1154420000 0.0000000000 1.1429000000 0.3862060000 0.0000000000 0.3594000000 0.6400890000 0.0000000000 0.1146000000 0.0000000000 1.0000000000 1 1 0.6540000000 1.0000000000 1.00000000 1 2 1 1 H #2 2.663515857193 -1.349860555534 0.000000000000 4 2 19.2406000000 0.0328280000 0.0000000000 2.8992000000 0.2312080000 0.0000000000 0.6534000000 0.8172380000 0.0000000000 0.1776000000 0.0000000000 1.0000000000 1 1 0.7000000000 1.0000000000 FINISH ------------------------------------------------------------------- One- and two-electron integrals over symmetry-adapted AOs are calculated. Spherical harmonics are used. Integrals less than 0.10E-13 are neglected. Nuclear repulsion energy : 22.4153094513 a.u. required memory for a1 array 4030356 words required memory for a2 array 2092470 words GETMEM: Allocated 30 MB of memory in. @MOLECU-I, One electron integrals required 0.02000 seconds. @TWOEL-I, 14760 integrals of symmetry type I I I I @TWOEL-I, 37150 integrals of symmetry type I J I J @TWOEL-I, 21825 integrals of symmetry type I I J J @TWOEL-I, 16875 integrals of symmetry type I J K L @TWOEL-I, Total number of 2-e integrals 90610. @MOLECU-I, Two electron integrals required 0.31000 seconds. @CHECKOUT-I, Total execution time : 0.3300 seconds. in runit xvmol 0 GETMEM: Allocated 24 MB of memory in. @CHECKOUT-I, Total execution time : 0.0100 seconds. in runit xvmol2ja 0 scf called There are 40 functions in the AO basis. There are 4 irreducible representations. Irrep # of functions 1 15 2 5 3 15 4 5 Parameters for SCF calculation: SCF reference function: RHF Maximum number of iterations: 150 Full symmetry point group: C2h Computational point group: C2h Initial density matrix: MOREAD SCF convergence tolerance: 10**(-10) DIIS convergence acceleration: ON Latest start for DIIS: 8 DIIS order: 6 Alpha population by irrep: 3 1 3 0 Beta population by irrep: 3 1 3 0 Memory information: 123813 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. norm,i 1 2.00011925101647 norm,i 2 2.00000002798252 norm,i 3 2.34990405525796 norm,i 4 3.16716249868378 norm,i 5 2.66362509800796 norm,i 6 1.70673809748812 norm,i 7 1.69007587586283 norm,i 8 0.695672437217768 norm,i 9 26.9617190600326 norm,i 10 1.40279129223776 norm,i 11 8.85209464849749 norm,i 12 2.00001162610336 norm,i 13 2.08424952118672 norm,i 14 2.00014300811079 norm,i 15 2.00003109673597 norm,i 16 1.99988074898353 norm,i 17 1.02988926607667 norm,i 18 3.30432756278223 norm,i 19 2.59720870776224 norm,i 20 -1.29458161438332 norm,i 21 -0.158998523823111 norm,i 22 -8.42092821114010D-003 norm,i 23 2.34990405525796 norm,i 24 -2.23477225052114D-002 norm,i 25 1.70673809748812 norm,i 26 -0.929028426414502 norm,i 27 -1.58315800124496D-002 norm,i 28 -9.45080408478881D-002 norm,i 29 0.147971375620949 norm,i 30 -0.266513092331965 norm,i 31 0.152873177680611 norm,i 32 8.42092821114010D-003 norm,i 33 0.00000000000000D+000 norm,i 34 0.00000000000000D+000 norm,i 35 0.00000000000000D+000 norm,i 36 0.00000000000000D+000 norm,i 37 0.00000000000000D+000 norm,i 38 0.00000000000000D+000 norm,i 39 0.00000000000000D+000 norm,i 40 0.00000000000000D+000 -------------------------------------------------------------------- Iteration Total Energy Largest Density Difference -------------------------------------------------------------------- processed 14760 ao basis integrals from 25 buffers. processed 21825 ao basis integrals from 37 buffers. processed 37150 ao basis integrals from 62 buffers. 0 -76.7263146319 0.0000000000D+00 current occupation vector 3 1 3 0 3 1 3 0 processed 14760 ao basis integrals from 25 buffers. processed 21825 ao basis integrals from 37 buffers. processed 37150 ao basis integrals from 62 buffers. 1 -76.7262865114 0.1398873479D-04 largest error matrix element: -0.8672228436D-05 norm of error vector: 0.3602656871D-04 current occupation vector 3 1 3 0 3 1 3 0 processed 14760 ao basis integrals from 25 buffers. processed 21825 ao basis integrals from 37 buffers. processed 37150 ao basis integrals from 62 buffers. 2 -76.7262865117 0.6588760858D-05 largest error matrix element: -0.4241639865D-05 norm of error vector: 0.1474643119D-04 current occupation vector 3 1 3 0 3 1 3 0 processed 14760 ao basis integrals from 25 buffers. processed 21825 ao basis integrals from 37 buffers. processed 37150 ao basis integrals from 62 buffers. 3 -76.7262865118 0.2064237004D-05 largest error matrix element: -0.2483100373D-05 norm of error vector: 0.5927941884D-05 current occupation vector 3 1 3 0 3 1 3 0 processed 14760 ao basis integrals from 25 buffers. processed 21825 ao basis integrals from 37 buffers. processed 37150 ao basis integrals from 62 buffers. 4 -76.7262865118 0.2122496309D-05 largest error matrix element: 0.8211442443D-06 norm of error vector: 0.1940828504D-05 current occupation vector 3 1 3 0 3 1 3 0 sum over diagonal and offdiagdiagonal of C(T)*S*C for irrep 1 2.03170813506404D-014 -2.63033294850540D-014 reorthoganalization of MOs is carried out sum over diagonal and offdiagdiagonal of C(T)*S*C for irrep 1 -5.55111512312578D-016 1.53493907712759D-016 sum over diagonal and offdiagdiagonal of C(T)*S*C for irrep 2 -7.77156117237610D-016 -2.72724068466914D-016 reorthoganalization of MOs is carried out sum over diagonal and offdiagdiagonal of C(T)*S*C for irrep 2 -3.33066907387547D-016 4.59833222998915D-016 sum over diagonal and offdiagdiagonal of C(T)*S*C for irrep 3 1.42108547152020D-014 1.12841170090143D-014 reorthoganalization of MOs is carried out sum over diagonal and offdiagdiagonal of C(T)*S*C for irrep 3 -8.88178419700125D-016 3.56113065869075D-016 sum over diagonal and offdiagdiagonal of C(T)*S*C for irrep 4 -2.44249065417534D-015 -5.64903014659491D-016 reorthoganalization of MOs is carried out sum over diagonal and offdiagdiagonal of C(T)*S*C for irrep 4 1.11022302462516D-016 -9.70433471570635D-017 processed 14760 ao basis integrals from 25 buffers. processed 21825 ao basis integrals from 37 buffers. processed 37150 ao basis integrals from 62 buffers. 5 -76.7262865118 0.9404988211D-06 largest error matrix element: 0.1428994353D-06 norm of error vector: 0.4333094127D-06 current occupation vector 3 1 3 0 3 1 3 0 processed 14760 ao basis integrals from 25 buffers. processed 21825 ao basis integrals from 37 buffers. processed 37150 ao basis integrals from 62 buffers. 6 -76.7262865118 0.1785744476D-06 largest error matrix element: 0.1470690533D-07 norm of error vector: 0.5621811622D-07 current occupation vector 3 1 3 0 3 1 3 0 processed 14760 ao basis integrals from 25 buffers. processed 21825 ao basis integrals from 37 buffers. processed 37150 ao basis integrals from 62 buffers. 7 -76.7262865118 0.3892525335D-07 largest error matrix element: -0.3191043020D-08 norm of error vector: 0.1012248189D-07 current occupation vector 3 1 3 0 3 1 3 0 processed 14760 ao basis integrals from 25 buffers. processed 21825 ao basis integrals from 37 buffers. processed 37150 ao basis integrals from 62 buffers. 8 -76.7262865118 0.6236112404D-08 largest error matrix element: -0.3602850935D-09 norm of error vector: 0.1463131310D-08 current occupation vector 3 1 3 0 3 1 3 0 processed 14760 ao basis integrals from 25 buffers. processed 21825 ao basis integrals from 37 buffers. processed 37150 ao basis integrals from 62 buffers. 9 -76.7262865118 0.4895698846D-09 largest error matrix element: -0.5807454448D-10 norm of error vector: 0.2226510726D-09 current occupation vector 3 1 3 0 3 1 3 0 sum over diagonal and offdiagdiagonal of C(T)*S*C for irrep 1 2.46469511466785D-014 -2.49903119175712D-014 reorthoganalization of MOs is carried out sum over diagonal and offdiagdiagonal of C(T)*S*C for irrep 1 -8.88178419700125D-016 -5.03878103078467D-016 sum over diagonal and offdiagdiagonal of C(T)*S*C for irrep 2 7.77156117237610D-016 -6.01611927050945D-016 reorthoganalization of MOs is carried out sum over diagonal and offdiagdiagonal of C(T)*S*C for irrep 2 -4.44089209850063D-016 -1.53773643497216D-016 sum over diagonal and offdiagdiagonal of C(T)*S*C for irrep 3 1.26565424807268D-014 1.38972606996727D-014 reorthoganalization of MOs is carried out sum over diagonal and offdiagdiagonal of C(T)*S*C for irrep 3 -6.66133814775094D-016 -3.15417140366026D-016 sum over diagonal and offdiagdiagonal of C(T)*S*C for irrep 4 -1.11022302462516D-016 -3.49918171269473D-015 reorthoganalization of MOs is carried out sum over diagonal and offdiagdiagonal of C(T)*S*C for irrep 4 2.22044604925031D-016 6.94780892567708D-017 SCF has converged. processed 14760 ao basis integrals from 25 buffers. processed 21825 ao basis integrals from 37 buffers. processed 37150 ao basis integrals from 62 buffers. E(SCF)= -76.7262865118 0.5980421713D-10 Eigenvector printing suppressed. @PUTMOS-I, Writing converged MOs to NEWMOS. @PUTMOS-I, Symmetry 1 Full 3 Partial 3 @PUTMOS-I, Symmetry 2 Full 1 Partial 1 @PUTMOS-I, Symmetry 3 Full 3 Partial 3 @PUTMOS-I, Symmetry 4 Full 1 Partial 1 @PUTMOS-I, NEWMOS already exists and will be deleted. @PRJDEN-I, Analyzing reference function density. Trace of projected alpha density matrix = 1.000000000 Alpha part of wavefunction is symmetric. ORBITAL EIGENVALUES (ALPHA) (1H = 27.2116080 eV) MO # E(hartree) E(eV) FULLSYM COMPSYM ---- -------------------- -------------------- ------- --------- 1 1 -11.3089902362 -307.7358091842 Ag Ag (1) 2 21 -11.3077886763 -307.7031128073 Bu Bu (3) 3 2 -1.0022496331 -27.2728241353 Ag Ag (1) 4 22 -0.7654358331 -20.8287398395 Bu Bu (3) 5 3 -0.5856773731 -15.9372230917 Ag Ag (1) 6 23 -0.4160794265 -11.3221902503 Bu Bu (3) 7 16 -0.3795356443 -10.3277751742 Au Au (2) +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ 8 4 0.0256534448 0.6980714847 Ag Ag (1) 9 36 0.1262923439 3.4366177557 Bg Bg (4) 10 24 0.2576870041 7.0120777426 Bu Bu (3) 11 5 0.3357404306 9.1360369881 Ag Ag (1) 12 25 0.3666670267 9.9775993976 Bu Bu (3) 13 6 0.4172955496 11.3552829146 Ag Ag (1) 14 26 0.4615751911 12.5602031631 Bu Bu (3) 15 17 0.4798825425 13.0583756335 Au Au (2) 16 7 0.5380912526 14.6423282330 Ag Ag (1) 17 37 0.5812233720 15.8160225580 Bg Bg (4) 18 27 0.7336323681 19.9633164162 Bu Bu (3) 19 8 0.7498022662 20.4033253450 Ag Ag (1) 20 28 1.0542067494 28.6866608159 Bu Bu (3) 21 29 1.1683811415 31.7935296184 Bu Bu (3) 22 9 1.2313370897 33.5066622011 Ag Ag (1) 23 18 1.2856264819 34.9839638605 Au Au (2) 24 38 1.3070893058 35.5680018097 Bg Bg (4) 25 10 1.4661513991 39.8963371406 Ag Ag (1) 26 30 1.4758227417 40.1595099255 Bu Bu (3) 27 19 1.5715602444 42.7646813185 Au Au (2) 28 11 1.7922253760 48.7693343784 Ag Ag (1) 29 31 1.8577816662 50.5532264504 Bu Bu (3) 30 39 1.9024682934 51.7692214314 Bg Bg (4) 31 32 2.1109348822 57.4419325292 Bu Bu (3) 32 12 2.1198136068 57.6835369019 Ag Ag (1) 33 20 2.2135699591 60.2347980065 Au Au (2) 34 40 2.3361210859 63.5696112313 Bg Bg (4) 35 13 2.4121480856 65.6384281440 Ag Ag (1) 36 33 2.5553351146 69.5347774477 Bu Bu (3) 37 34 2.8935072226 78.7369842860 Bu Bu (3) 38 14 2.9465912737 80.1814866759 Ag Ag (1) 39 15 23.8009592077 647.6623719832 Ag Ag (1) 40 35 24.1355630153 656.7674796316 Bu Bu (3) VSCF finished. @CHECKOUT-I, Total execution time : 0.0600 seconds. in runit xvscf 0 scf called here for findif GETMEM: Allocated 24 MB of memory in. Full RHF integral transformation Transformation of IIII integrals : 1 pass through the AO integral file was required. 14760 AO integrals were read. 14760 MO integrals were written to HF2. Transformation of IIJJ integrals : 1 pass through the AO integral file was required. 21825 AO integrals were read. 21825 MO integrals were written to HF2. Transformation of IJIJ integrals : 1 pass through the AO integral file was required. 37150 AO integrals were read. 37150 MO integrals were written to HF2. Transformation of IJKL integrals : 1 pass through the AO integral file was required. 16875 AO integrals were read. 16875 MO integrals were written to HF2. Summary of active molecular orbitals: ------------------------------------------------------------------------ Index Eigenvalue Symmetry Index Eigenvalue Symmetry ------------------------------------------------------------------------ 1 -11.3089902 1 21 1.2856265 2 2 -1.0022496 1 22 1.5715602 2 3 -0.5856774 1 23 2.2135700 2 4 -0.3795356 2 24 0.2576870 3 5 -11.3077887 3 25 0.3666670 3 6 -0.7654358 3 26 0.4615752 3 7 -0.4160794 3 27 0.7336324 3 8 0.0256534 1 28 1.0542067 3 9 0.3357404 1 29 1.1683811 3 10 0.4172955 1 30 1.4758227 3 11 0.5380913 1 31 1.8577817 3 12 0.7498023 1 32 2.1109349 3 13 1.2313371 1 33 2.5553351 3 14 1.4661514 1 34 2.8935072 3 15 1.7922254 1 35 24.1355630 3 16 2.1198136 1 36 0.1262923 4 17 2.4121481 1 37 0.5812234 4 18 2.9465913 1 38 1.3070893 4 19 23.8009592 1 39 1.9024683 4 20 0.4798825 2 40 2.3361211 4 ------------------------------------------------------------------------ @CHECKOUT-I, Total execution time : 0.0700 seconds. in runit xvtran 0 GETMEM: Allocated 24 MB of memory in. @GMOIAA-I, Processing MO integrals for spin case AA. @GMOIAA-I, Generation of integral list completed. TYPE NUMBER ---- -------- PPPP 41773 PPPH 34808 PPHH 7489 PHPH 4477 PHHH 1915 HHHH 148 TOTAL 90610 @FORMT2-I, Second-order MBPT correlation energies: ---------------------------------------------- E(SCF) = -76.726286511804 a.u. E2(AA) = -0.036522949021 a.u. E2(AB) = -0.253277213446 a.u. E2(TOT) = -0.326323111487 a.u. Total MBPT(2) energy = -77.052609623291 a.u. ---------------------------------------------- Largest T2 amplitudes for spin case AB: _ _ _ _ _ _ i j a b i j a b i j a b ----------------------------------------------------------------------------- [ 7 7 8 8]-0.13697 [ 4 4 36 36]-0.09871 [ 7 4 8 36]-0.08986 [ 4 7 36 8]-0.08986 [ 4 4 37 36]-0.04072 [ 4 4 36 37]-0.04072 [ 7 3 8 27]-0.03658 [ 3 7 27 8]-0.03658 [ 7 7 11 8] 0.03599 [ 7 7 8 11] 0.03599 [ 7 4 8 37]-0.03536 [ 4 7 37 8]-0.03536 [ 4 3 36 27]-0.03265 [ 3 4 27 36]-0.03265 [ 4 4 20 20]-0.03213 ----------------------------------------------------------------------------- Norm of T2AB vector ( 14747 symmetry allowed elements): 0.3490770012. ----------------------------------------------------------------------------- @CHECKOUT-I, Total execution time : 0.0500 seconds. in runit xintprc 0 GETMEM: Allocated 24 MB of memory in. Property integrals will be calculated. -------------------------------------------------------------- Property evaluated at Property type X Y Z -------------------------------------------------------------- Dipole moment ---- ---- ---- Quadrupole moment ---- ---- ---- Octopole moment ---- ---- ---- Relativisitic corr. ---- ---- ---- Second moment 0.0000000 0.0000000 0.0000000 Electron density 1.3050115 0.2313842 0.0000000 Electron density -1.3050115 -0.2313842 0.0000000 Electron density 2.6635159 -1.3498606 0.0000000 Electron density -2.6635159 1.3498606 0.0000000 Field gradient 1.3050115 0.2313842 0.0000000 Field gradient -1.3050115 -0.2313842 0.0000000 Field gradient 2.6635159 -1.3498606 0.0000000 Field gradient -2.6635159 1.3498606 0.0000000 Potential 1.3050115 0.2313842 0.0000000 Potential -1.3050115 -0.2313842 0.0000000 Potential 2.6635159 -1.3498606 0.0000000 Potential -2.6635159 1.3498606 0.0000000 -------------------------------------------------------------- @CHECKOUT-I, Total execution time : 0.2300 seconds. in runit xvprop 0 GETMEM: Allocated 24 MB of memory in. CC2 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 ----------------------------------------------------------------------------- [ 7 7 8 8]-0.13697 [ 4 4 36 36]-0.09871 [ 7 4 8 36]-0.08986 [ 4 7 36 8]-0.08986 [ 4 4 37 36]-0.04072 [ 4 4 36 37]-0.04072 [ 7 3 8 27]-0.03658 [ 3 7 27 8]-0.03658 [ 7 7 11 8] 0.03599 [ 7 7 8 11] 0.03599 [ 7 4 8 37]-0.03536 [ 4 7 37 8]-0.03536 [ 4 3 36 27]-0.03265 [ 3 4 27 36]-0.03265 [ 4 4 20 20]-0.03213 ----------------------------------------------------------------------------- Norm of T2AB vector ( 14747 symmetry allowed elements): 0.3490770012. ----------------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0365229 a.u. The AB contribution to the correlation energy is: -0.2532772 a.u. The total correlation energy is -0.326323111487 a.u. W(mnij) AB contribution = 0.0000000000 a.u. W(abef) AB contribution = 0.0000000000 a.u. W(mbej) AB contribution = 0.0000000000 a.u. After 1 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0007707448 0.0307242886 4 20 T2 AA 0.0000000000 0.0000000000 4 3 36 27 T2 AB 0.0000000000 0.0000000000 1 1 8 8 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0365090 a.u. The AB contribution to the correlation energy is: -0.2530352 a.u. The total correlation energy is -0.326053294253 a.u. Convergence information after 1 iterations: Largest element of residual vector : 0.30724289E-01. Largest element of DIIS residual : 0.30724289E-01. W(mnij) AB contribution = 0.0000053188 a.u. W(abef) AB contribution = 0.0000042011 a.u. W(mbej) AB contribution = 0.0001257847 a.u. After 2 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0001513984-0.0053114068 2 8 T2 AA 0.0000023625 0.0035244863 7 4 36 8 T2 AB 0.0000013232-0.0087739572 7 7 8 8 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0375396 a.u. The AB contribution to the correlation energy is: -0.2586427 a.u. The total correlation energy is -0.333721978461 a.u. Convergence information after 2 iterations: Largest element of residual vector : -0.87739572E-02. Largest element of DIIS residual : -0.89113749E-02. W(mnij) AB contribution = 0.0000101370 a.u. W(abef) AB contribution = 0.0000080646 a.u. W(mbej) AB contribution = 0.0001650026 a.u. After 3 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0001219259-0.0047309224 2 8 T2 AA 0.0000003769 0.0005394930 7 4 36 8 T2 AB 0.0000002185-0.0016142873 7 7 8 8 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0377142 a.u. The AB contribution to the correlation energy is: -0.2594880 a.u. The total correlation energy is -0.334916541898 a.u. Convergence information after 3 iterations: Largest element of residual vector : -0.47309224E-02. Largest element of DIIS residual : -0.22585174E-02. W(mnij) AB contribution = 0.0000216071 a.u. W(abef) AB contribution = 0.0000171078 a.u. W(mbej) AB contribution = 0.0002392484 a.u. After 4 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000221018-0.0013403106 3 8 T2 AA 0.0000000927-0.0000665430 6 4 36 8 T2 AB 0.0000000554-0.0002489118 7 7 8 8 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0379463 a.u. The AB contribution to the correlation energy is: -0.2606805 a.u. The total correlation energy is -0.336573073442 a.u. Convergence information after 4 iterations: Largest element of residual vector : -0.13403106E-02. Largest element of DIIS residual : -0.92531975E-03. W(mnij) AB contribution = 0.0000230537 a.u. W(abef) AB contribution = 0.0000182101 a.u. W(mbej) AB contribution = 0.0002483878 a.u. After 5 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000084859-0.0005788093 3 8 T2 AA 0.0000000394-0.0000543489 6 4 36 8 T2 AB 0.0000000193 0.0000708261 7 6 8 8 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0379602 a.u. The AB contribution to the correlation energy is: -0.2607257 a.u. The total correlation energy is -0.336646063234 a.u. Convergence information after 5 iterations: Largest element of residual vector : -0.57880933E-03. Largest element of DIIS residual : -0.33000234E-03. Largest T1 amplitudes for spin case AA: i a i a i a ----------------------------------------------------------------------------- [ 4 20 ] 0.03986 [ 2 8 ]-0.03537 [ 7 26 ] 0.03531 [ 7 27 ]-0.03270 [ 3 8 ]-0.02555 [ 4 22 ] 0.01472 [ 7 30 ] 0.01359 [ 7 29 ]-0.01303 [ 4 21 ] 0.01183 [ 3 11 ] 0.01084 [ 3 9 ] 0.00800 [ 2 11 ] 0.00750 [ 6 27 ] 0.00652 [ 3 16 ] 0.00625 [ 7 25 ] 0.00495 ----------------------------------------------------------------------------- Norm of T1AA vector ( 76 symmetry allowed elements): 0.0839576188. ----------------------------------------------------------------------------- Largest T2 amplitudes for spin case AB: _ _ _ _ _ _ i j a b i j a b i j a b ----------------------------------------------------------------------------- [ 7 7 8 8]-0.15009 [ 4 4 36 36]-0.10264 [ 7 4 8 36]-0.09632 [ 4 7 36 8]-0.09632 [ 4 4 37 36]-0.04474 [ 4 4 36 37]-0.04474 [ 7 7 11 8] 0.04139 [ 7 7 8 11] 0.04139 [ 7 4 8 37]-0.04019 [ 4 7 37 8]-0.04019 [ 7 3 8 27]-0.03992 [ 3 7 27 8]-0.03992 [ 4 3 36 27]-0.03461 [ 3 4 27 36]-0.03461 [ 4 4 37 37]-0.03244 ----------------------------------------------------------------------------- Norm of T2AB vector ( 14747 symmetry allowed elements): 0.3668575617. ----------------------------------------------------------------------------- W(mnij) AB contribution = 0.0000234954 a.u. W(abef) AB contribution = 0.0000185337 a.u. W(mbej) AB contribution = 0.0002517073 a.u. After 6 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000033153-0.0002319985 3 8 T2 AA 0.0000000134-0.0000190204 6 4 36 8 T2 AB 0.0000000067 0.0000270432 7 6 8 8 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0379635 a.u. The AB contribution to the correlation energy is: -0.2607318 a.u. The total correlation energy is -0.336658832446 a.u. Convergence information after 6 iterations: Largest element of residual vector : -0.23199849E-03. Largest element of DIIS residual : -0.11372801E-03. W(mnij) AB contribution = 0.0000236329 a.u. W(abef) AB contribution = 0.0000186343 a.u. W(mbej) AB contribution = 0.0002532512 a.u. After 7 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000008110-0.0000479420 3 8 T2 AA 0.0000000075-0.0000104401 6 4 36 8 T2 AB 0.0000000039 0.0000175979 7 6 8 8 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0379649 a.u. The AB contribution to the correlation energy is: -0.2607314 a.u. The total correlation energy is -0.336661112929 a.u. Convergence information after 7 iterations: Largest element of residual vector : -0.47941987E-04. Largest element of DIIS residual : 0.16434073E-04. W(mnij) AB contribution = 0.0000236401 a.u. W(abef) AB contribution = 0.0000186390 a.u. W(mbej) AB contribution = 0.0002535841 a.u. After 8 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000002621-0.0000139792 3 8 T2 AA 0.0000000007-0.0000008825 6 4 36 8 T2 AB 0.0000000005 0.0000022348 7 7 8 8 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0379650 a.u. The AB contribution to the correlation energy is: -0.2607297 a.u. The total correlation energy is -0.336659760706 a.u. Convergence information after 8 iterations: Largest element of residual vector : -0.13979229E-04. Largest element of DIIS residual : 0.62732689E-05. W(mnij) AB contribution = 0.0000236516 a.u. W(abef) AB contribution = 0.0000186483 a.u. W(mbej) AB contribution = 0.0002537291 a.u. After 9 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000623 0.0000021910 2 8 T2 AA 0.0000000005-0.0000005265 6 4 36 8 T2 AB 0.0000000002 0.0000008487 7 6 8 8 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0379652 a.u. The AB contribution to the correlation energy is: -0.2607299 a.u. The total correlation energy is -0.336660263687 a.u. Convergence information after 9 iterations: Largest element of residual vector : 0.21910186E-05. Largest element of DIIS residual : 0.19292653E-05. W(mnij) AB contribution = 0.0000236502 a.u. W(abef) AB contribution = 0.0000186475 a.u. W(mbej) AB contribution = 0.0002537288 a.u. After 10 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000267-0.0000014227 3 8 T2 AA 0.0000000001 0.0000000844 7 3 24 8 T2 AB 0.0000000001 0.0000001179 7 6 8 8 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0379652 a.u. The AB contribution to the correlation energy is: -0.2607298 a.u. The total correlation energy is -0.336660186782 a.u. Convergence information after 10 iterations: Largest element of residual vector : -0.14226587E-05. Largest element of DIIS residual : -0.45837759E-06. Largest T1 amplitudes for spin case AA: i a i a i a ----------------------------------------------------------------------------- [ 4 20 ] 0.03982 [ 2 8 ]-0.03532 [ 7 26 ] 0.03528 [ 7 27 ]-0.03263 [ 3 8 ]-0.02612 [ 4 22 ] 0.01473 [ 7 30 ] 0.01358 [ 7 29 ]-0.01302 [ 4 21 ] 0.01187 [ 3 11 ] 0.01095 [ 3 9 ] 0.00797 [ 2 11 ] 0.00749 [ 6 27 ] 0.00651 [ 3 16 ] 0.00626 [ 7 25 ] 0.00495 ----------------------------------------------------------------------------- Norm of T1AA vector ( 76 symmetry allowed elements): 0.0840684177. ----------------------------------------------------------------------------- Largest T2 amplitudes for spin case AB: _ _ _ _ _ _ i j a b i j a b i j a b ----------------------------------------------------------------------------- [ 7 7 8 8]-0.15007 [ 4 4 36 36]-0.10264 [ 7 4 8 36]-0.09632 [ 4 7 36 8]-0.09632 [ 4 4 37 36]-0.04473 [ 4 4 36 37]-0.04473 [ 7 7 11 8] 0.04139 [ 7 7 8 11] 0.04139 [ 7 4 8 37]-0.04018 [ 4 7 37 8]-0.04018 [ 7 3 8 27]-0.03994 [ 3 7 27 8]-0.03994 [ 4 3 36 27]-0.03463 [ 3 4 27 36]-0.03463 [ 4 4 37 37]-0.03243 ----------------------------------------------------------------------------- Norm of T2AB vector ( 14747 symmetry allowed elements): 0.3668453659. ----------------------------------------------------------------------------- W(mnij) AB contribution = 0.0000236520 a.u. W(abef) AB contribution = 0.0000186490 a.u. W(mbej) AB contribution = 0.0002537456 a.u. After 11 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000066-0.0000002782 3 8 T2 AA 0.0000000000 0.0000000238 7 2 27 8 T2 AB 0.0000000000-0.0000001034 7 7 8 8 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0379652 a.u. The AB contribution to the correlation energy is: -0.2607299 a.u. The total correlation energy is -0.336660310730 a.u. Convergence information after 11 iterations: Largest element of residual vector : -0.27824717E-06. Largest element of DIIS residual : -0.18774641E-06. W(mnij) AB contribution = 0.0000236524 a.u. W(abef) AB contribution = 0.0000186493 a.u. W(mbej) AB contribution = 0.0002537487 a.u. After 12 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000027-0.0000001594 3 8 T2 AA 0.0000000000 0.0000000075 7 6 9 8 T2 AB 0.0000000000-0.0000000178 7 7 8 8 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0379652 a.u. The AB contribution to the correlation energy is: -0.2607299 a.u. The total correlation energy is -0.336660344386 a.u. Convergence information after 12 iterations: Largest element of residual vector : -0.15941673E-06. Largest element of DIIS residual : -0.40182711E-07. W(mnij) AB contribution = 0.0000236527 a.u. W(abef) AB contribution = 0.0000186495 a.u. W(mbej) AB contribution = 0.0002537504 a.u. After 13 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000009-0.0000000615 3 8 T2 AA 0.0000000000-0.0000000016 4 3 36 24 T2 AB 0.0000000000-0.0000000037 7 7 8 8 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0379652 a.u. The AB contribution to the correlation energy is: -0.2607299 a.u. The total correlation energy is -0.336660363574 a.u. Convergence information after 13 iterations: Largest element of residual vector : -0.61511446E-07. Largest element of DIIS residual : -0.19993777E-07. W(mnij) AB contribution = 0.0000236527 a.u. W(abef) AB contribution = 0.0000186496 a.u. W(mbej) AB contribution = 0.0002537509 a.u. After 14 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000002-0.0000000156 3 8 T2 AA 0.0000000000-0.0000000014 6 4 36 8 T2 AB 0.0000000000 0.0000000022 7 7 8 8 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0379652 a.u. The AB contribution to the correlation energy is: -0.2607299 a.u. The total correlation energy is -0.336660367222 a.u. Convergence information after 14 iterations: Largest element of residual vector : -0.15609528E-07. Largest element of DIIS residual : -0.22856725E-08. W(mnij) AB contribution = 0.0000236527 a.u. W(abef) AB contribution = 0.0000186496 a.u. W(mbej) AB contribution = 0.0002537510 a.u. After 15 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000001-0.0000000036 3 8 T2 AA 0.0000000000-0.0000000001 7 4 36 10 T2 AB 0.0000000000 0.0000000002 7 7 10 8 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0379652 a.u. The AB contribution to the correlation energy is: -0.2607299 a.u. The total correlation energy is -0.336660367599 a.u. Convergence information after 15 iterations: Largest element of residual vector : -0.35659775E-08. Largest element of DIIS residual : 0.88188947E-09. Largest T1 amplitudes for spin case AA: i a i a i a ----------------------------------------------------------------------------- [ 4 20 ] 0.03982 [ 2 8 ]-0.03532 [ 7 26 ] 0.03528 [ 7 27 ]-0.03263 [ 3 8 ]-0.02612 [ 4 22 ] 0.01473 [ 7 30 ] 0.01358 [ 7 29 ]-0.01302 [ 4 21 ] 0.01187 [ 3 11 ] 0.01095 [ 3 9 ] 0.00797 [ 2 11 ] 0.00749 [ 6 27 ] 0.00651 [ 3 16 ] 0.00626 [ 7 25 ] 0.00495 ----------------------------------------------------------------------------- Norm of T1AA vector ( 76 symmetry allowed elements): 0.0840690608. ----------------------------------------------------------------------------- Largest T2 amplitudes for spin case AB: _ _ _ _ _ _ i j a b i j a b i j a b ----------------------------------------------------------------------------- [ 7 7 8 8]-0.15007 [ 4 4 36 36]-0.10264 [ 7 4 8 36]-0.09632 [ 4 7 36 8]-0.09632 [ 4 4 37 36]-0.04473 [ 4 4 36 37]-0.04473 [ 7 7 11 8] 0.04139 [ 7 7 8 11] 0.04139 [ 7 4 8 37]-0.04018 [ 4 7 37 8]-0.04018 [ 7 3 8 27]-0.03994 [ 3 7 27 8]-0.03994 [ 4 3 36 27]-0.03463 [ 3 4 27 36]-0.03463 [ 4 4 37 37]-0.03243 ----------------------------------------------------------------------------- Norm of T2AB vector ( 14747 symmetry allowed elements): 0.3668455816. ----------------------------------------------------------------------------- W(mnij) AB contribution = 0.0000236527 a.u. W(abef) AB contribution = 0.0000186496 a.u. W(mbej) AB contribution = 0.0002537510 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 7 24 T2 AA 0.0000000000-0.0000000001 6 4 36 8 T2 AB 0.0000000000 0.0000000001 7 6 8 8 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0379652 a.u. The AB contribution to the correlation energy is: -0.2607299 a.u. The total correlation energy is -0.336660367639 a.u. Convergence information after 16 iterations: Largest element of residual vector : -0.31546441E-09. Largest element of DIIS residual : -0.32850650E-09. W(mnij) AB contribution = 0.0000236527 a.u. W(abef) AB contribution = 0.0000186496 a.u. W(mbej) AB contribution = 0.0002537510 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 2 8 T2 AA 0.0000000000 0.0000000000 6 4 36 8 T2 AB 0.0000000000 0.0000000000 7 6 8 8 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0379652 a.u. The AB contribution to the correlation energy is: -0.2607299 a.u. The total correlation energy is -0.336660367607 a.u. Convergence information after 17 iterations: Largest element of residual vector : 0.13236186E-09. Largest element of DIIS residual : -0.65315981E-10. W(mnij) AB contribution = 0.0000236527 a.u. W(abef) AB contribution = 0.0000186496 a.u. W(mbej) AB contribution = 0.0002537510 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 7 24 T2 AA 0.0000000000 0.0000000000 7 4 36 8 T2 AB 0.0000000000 0.0000000000 2 7 25 8 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0379652 a.u. The AB contribution to the correlation energy is: -0.2607299 a.u. The total correlation energy is -0.336660367600 a.u. Convergence information after 18 iterations: Largest element of residual vector : -0.34365015E-10. Largest element of DIIS residual : -0.22257378E-10. Amplitude equations converged in 18iterations. The AA contribution to the correlation energy is: -0.0379652 a.u. The AB contribution to the correlation energy is: -0.2607299 a.u. The total correlation energy is -0.336660367597 a.u. The CC iterations have converged. Summary of iterative solution of CC equations ----------------------------------------------------------- Correlation Total Iteration Energy Energy ----------------------------------------------------------- 0 -0.326323111487 -77.052609623291 DIIS 1 -0.326053294253 -77.052339806057 DIIS 2 -0.333721978461 -77.060008490266 DIIS 3 -0.334916541898 -77.061203053703 DIIS 4 -0.336573073442 -77.062859585246 DIIS 5 -0.336646063234 -77.062932575038 DIIS 6 -0.336658832446 -77.062945344251 DIIS 7 -0.336661112929 -77.062947624733 DIIS 8 -0.336659760706 -77.062946272511 DIIS 9 -0.336660263687 -77.062946775491 DIIS 10 -0.336660186782 -77.062946698586 DIIS 11 -0.336660310730 -77.062946822534 DIIS 12 -0.336660344386 -77.062946856190 DIIS 13 -0.336660363574 -77.062946875378 DIIS 14 -0.336660367222 -77.062946879026 DIIS 15 -0.336660367599 -77.062946879403 DIIS 16 -0.336660367639 -77.062946879443 DIIS 17 -0.336660367607 -77.062946879411 DIIS 18 -0.336660367597 -77.062946879401 DIIS ----------------------------------------------------------- A miracle has come to pass. The CC iterations have converged. @CHECKOUT-I, Total execution time : 0.8100 seconds. in runit xvcc 0 GETMEM: Allocated 24 MB of memory in. Hbar is calculated for a CC2 wave function. @hbarijka: xnorm( 1 ) = 0.899730719343092 @hbarijka: xnorm( 4 ) = 3.62398661604670 Calculation of Hbar completed. @CHECKOUT-I, Total execution time : 0.0900 seconds. in runit xlambda 0 GETMEM: Allocated 24 MB of memory in. EOMEE-CC2 excitation energies will be evaluated. @SETMET-I, Maximum overlap method used for root searches. @PARSEINP-I, Input particle-hole excitations used as initial guesses. @PARSEINP-I, Starting vectors supplied for 1 roots. ----------------------------------------------------------------------- Root Element I J A B Spin Case Weight ----------------------------------------------------------------------- 1 1 4 0 8 0 AA 1.0000 Guess vectors transform as symmetry 2. ----------------------------------------------------------------------- @SETMET-I, VPROP property integrals are used. @SETMET-I, A total of 1 final states will be studied. Summary of active alpha molecular orbitals: ------------------------------------------------------------------------------ Orbital Symm. Eigenvalue ------------------------------------------------------------------------------ 1 1 -11.3090 1.735 0.086 0.032 0.302 0.000 0.000 2 1 -1.0022 1.953 0.941 0.814 -0.244 0.000 0.000 3 1 -0.5857 5.083 1.088 0.562 -1.259 0.000 0.000 4 2 -0.3795 2.110 0.897 2.561 0.178 0.000 0.000 5 3 -11.3078 1.736 0.086 0.032 0.302 0.000 0.000 6 3 -0.7654 5.615 1.231 0.704 -1.421 0.000 0.000 7 3 -0.4161 2.623 2.602 0.898 1.180 0.000 0.000 8 1 0.0257 5.123 3.012 1.008 1.564 0.000 0.000 9 1 0.3357 5.227 8.178 2.084 -0.084 0.000 0.000 10 1 0.4173 12.393 2.399 2.116 -0.587 0.000 0.000 11 1 0.5381 5.829 5.843 2.136 1.955 0.000 0.000 12 1 0.7498 3.833 1.551 3.227 0.123 0.000 0.000 13 1 1.2313 7.184 4.125 0.992 -3.442 0.000 0.000 14 1 1.4662 6.324 2.235 0.803 -1.655 0.000 0.000 15 1 1.7922 3.929 1.767 1.185 -0.803 0.000 0.000 16 1 2.1198 4.618 1.650 0.648 -0.516 0.000 0.000 17 1 2.4121 6.008 2.016 0.398 -2.259 0.000 0.000 18 1 2.9466 4.708 2.034 0.474 -1.094 0.000 0.000 19 1 23.8010 1.789 0.147 0.098 0.285 0.000 0.000 20 2 0.4799 3.211 2.227 6.615 0.202 0.000 0.000 21 2 1.2856 5.078 1.268 1.217 -1.748 0.000 0.000 22 2 1.5716 3.345 1.135 1.131 0.137 0.000 0.000 23 2 2.2136 4.231 1.634 1.203 -1.380 0.000 0.000 24 3 0.2577 16.132 3.328 2.520 0.919 0.000 0.000 25 3 0.3667 9.849 3.950 1.888 -1.535 0.000 0.000 26 3 0.4616 2.281 7.274 2.944 0.020 0.000 0.000 27 3 0.7336 3.374 1.066 0.812 0.164 0.000 0.000 28 3 1.0542 7.242 2.595 2.305 -0.428 0.000 0.000 29 3 1.1684 7.301 3.564 1.291 -1.950 0.000 0.000 30 3 1.4758 5.499 1.821 0.898 -0.931 0.000 0.000 31 3 1.8578 5.721 2.013 0.534 -1.819 0.000 0.000 32 3 2.1109 5.600 2.324 0.900 -1.944 0.000 0.000 33 3 2.5553 4.097 1.127 0.525 0.007 0.000 0.000 34 3 2.8935 5.482 2.053 0.540 -2.193 0.000 0.000 35 3 24.1356 1.830 0.149 0.086 0.303 0.000 0.000 36 4 0.1263 4.770 1.308 3.546 0.535 0.000 0.000 37 4 0.5812 5.819 1.784 5.016 0.790 0.000 0.000 38 4 1.3071 4.300 1.618 1.197 -1.272 0.000 0.000 39 4 1.9025 4.804 1.721 1.377 -1.655 0.000 0.000 40 4 2.3361 3.648 0.753 1.171 0.134 0.000 0.000 ------------------------------------------------------------------------------ @DOEOMEE-I, Excitation energies computed by the EOMEE-CC2/CC2-LR method. @DOEOMEE-I, right-hand eigenvectors will be computed. Beginning symmetry block 2. 1 roots requested. @DOEOMEE-I, Matrix dimension for diagonalization: 11973 ________________________________________________________________________ Subspace Eigenvalue Iteration Dimension (a.u.) (eV) Overlap Residual ________________________________________________________________________ @NEWGES-I, Using user-supplied guess. newges 1 1 0.2091278D+00 0.5690701D+01 .000000D+00 .223216D+00 2 2 0.1412608D+00 0.3843931D+01 .973733D+00 .659218D-01 3 3 0.1393242D+00 0.3791235D+01 .998707D+00 .208542D-01 4 4 0.1390516D+00 0.3783816D+01 .999768D+00 .429334D-02 L-O-C-K-I-N-G O-N R-O-O-T 5 5 0.1390694D+00 0.3784302D+01 .999990D+00 .136469D-02 6 6 0.1390609D+00 0.3784068D+01 .999998D+00 .420337D-03 7 7 0.1390590D+00 0.3784018D+01 .100000D+01 .987690D-04 8 8 0.1390591D+00 0.3784020D+01 .100000D+01 .332260D-04 9 9 0.1390590D+00 0.3784017D+01 .100000D+01 .803058D-05 10 10 0.1390590D+00 0.3784018D+01 .100000D+01 .244488D-05 11 11 0.1390590D+00 0.3784018D+01 .100000D+01 .654420D-06 12 12 0.1390590D+00 0.3784018D+01 .100000D+01 .118404D-06 13 13 0.1390590D+00 0.3784018D+01 .100000D+01 .227709D-07 14 14 0.1390590D+00 0.3784018D+01 .100000D+01 .423968D-08 15 15 0.1390590D+00 0.3784018D+01 .100000D+01 .100037D-08 16 16 0.1390590D+00 0.3784018D+01 .100000D+01 .221004D-09 17 17 0.1390590D+00 0.3784018D+01 .100000D+01 .661426D-10 Converged eigenvalue: 0.139059004026694 a.u. Total EOMEE-CC2 electronic energy -76.923887875374550 a.u. 4 0 8 0 0.6879076980 AA 4 0 11 0 -0.0845727493 AA 7 0 36 0 -0.0608967345 AA 4 0 12 0 0.0286690701 AA 4 0 10 0 0.0230634235 AA 7 4 8 27 0.0217079536 ABAB 4 7 27 8 0.0217079536 ABAB 7 4 8 26 -0.0194949902 ABAB 4 7 26 8 -0.0194949902 ABAB 4 4 36 26 -0.0184663943 ABAB 4 4 26 36 -0.0184663943 ABAB 7 4 8 30 -0.0182873387 ABAB 4 7 30 8 -0.0182873387 ABAB 7 0 37 0 -0.0156246197 AA 4 4 20 11 0.0155586014 ABAB 4 4 11 20 0.0155586014 ABAB 7 4 8 29 0.0153909437 ABAB 4 7 29 8 0.0153909437 ABAB 4 4 22 8 -0.0153358941 ABAB 4 4 8 22 -0.0153358941 ABAB 4 4 36 27 0.0146236983 ABAB 4 4 27 36 0.0146236983 ABAB 6 2 36 8 0.0142912744 ABAB 2 6 8 36 0.0142912744 ABAB 7 4 26 11 0.0135165190 ABAB 4 7 11 26 0.0135165190 ABAB 7 4 8 25 -0.0134073283 ABAB 4 7 25 8 -0.0134073283 ABAB 4 2 12 8 -0.0129839787 ABAB 2 4 8 12 -0.0129839787 ABAB Eigenvector is saved on CCRE_2_1 @RNORM-I, Processing right-hand wavefunction. lenc2ab 11934 18 1 0.1390590D+00 0.3784018D+01 .000000D+00 .336069D-01 19 2 0.1390590D+00 0.3784018D+01 .999677D+00 .184378D-01 20 3 0.1390590D+00 0.3784018D+01 .999988D+00 .631914D-02 21 4 0.1390590D+00 0.3784018D+01 .999998D+00 .172541D-02 22 5 0.1390590D+00 0.3784018D+01 .999998D+00 .367328D-03 23 6 0.1390590D+00 0.3784018D+01 .100000D+01 .152551D-03 24 7 0.1390590D+00 0.3784018D+01 .100000D+01 .300217D-04 25 8 0.1390590D+00 0.3784018D+01 .100000D+01 .766439D-05 26 9 0.1390590D+00 0.3784018D+01 .100000D+01 .277193D-05 27 10 0.1390590D+00 0.3784018D+01 .100000D+01 .642008D-06 28 11 0.1390590D+00 0.3784018D+01 .100000D+01 .864868D-07 29 12 0.1390590D+00 0.3784018D+01 .100000D+01 .207587D-07 30 13 0.1390590D+00 0.3784018D+01 .100000D+01 .504178D-08 31 14 0.1390590D+00 0.3784018D+01 .100000D+01 .106798D-08 32 15 0.1390590D+00 0.3784018D+01 .100000D+01 .237578D-09 33 16 0.1390590D+00 0.3784018D+01 .100000D+01 .754079D-10 Converged eigenvalue: 0.139059004026721 a.u. Total EOMEE-CC2 electronic energy -76.923887875374514 a.u. 4 0 8 0 0.6886161356 AA 4 0 11 0 -0.0725215551 AA 7 0 36 0 -0.0687752356 AA 4 0 12 0 0.0239071318 AA 7 4 8 27 0.0212984349 ABAB 4 7 27 8 0.0212984349 ABAB 7 4 8 26 -0.0203169734 ABAB 4 7 26 8 -0.0203169734 ABAB 4 4 36 26 -0.0199240845 ABAB 4 4 26 36 -0.0199240845 ABAB 4 0 10 0 0.0197328370 AA 7 4 8 30 -0.0178619501 ABAB 4 7 30 8 -0.0178619501 ABAB 7 0 37 0 -0.0168756685 AA 4 4 20 11 0.0164878295 ABAB 4 4 11 20 0.0164878295 ABAB 7 4 8 29 0.0149507228 ABAB 4 7 29 8 0.0149507228 ABAB 6 0 36 0 -0.0147983363 AA 4 4 22 8 -0.0146235628 ABAB 4 4 8 22 -0.0146235628 ABAB 7 4 26 11 0.0144322236 ABAB 4 7 11 26 0.0144322236 ABAB 6 2 36 8 0.0143222943 ABAB 2 6 8 36 0.0143222943 ABAB 7 4 8 25 -0.0137573955 ABAB 4 7 25 8 -0.0137573955 ABAB 4 4 36 27 0.0137408266 ABAB 4 4 27 36 0.0137408266 ABAB 4 2 12 8 -0.0134412506 ABAB Eigenvector is saved on CCLE_2_1 lenc2ab 11934 <0|PSI> = 0.0000000 = 0.9698758 = 0.0301242 1.00000000000000 should be one One-density contributions to E = 0.468740052414991 Sum of reference state and one-density contributions to E = -76.2575464593891 @CALCXI-I, Norm of xi amplitudes: 1.3891725789. @CLCZETA2-I, Using DIIS algorithm to solve ZETA equations. Convergence criterion : .10000D-09. Maximum subspace dimension : 5. Maximum number of iterations : 50. ----------------------------------------------------------------------- R E S I D U A L ----------------------------------------------------------------------- Subspace Current DIIS Iteration Dimension Iterate Extrapolant ----------------------------------------------------------------------- RMS Max RMS Max ----------------------------------------------------------------------- 1 1 0.4527154E-010.9600554E-02 0.4527154E-010.9600554E-02 2 2 0.1502893E-010.2598020E-02 0.1482900E-010.2537865E-02 3 3 0.5659903E-020.1172268E-02 0.3042632E-020.8844107E-03 4 4 0.1864727E-020.5067582E-03 0.1168087E-020.2373413E-03 5 5 0.5389075E-030.1554578E-03 0.2736932E-030.1148186E-03 6 5 0.1711251E-030.2460932E-04 0.1142197E-030.2634049E-04 7 5 0.6127937E-040.1414367E-04 0.2404786E-040.1007178E-04 8 5 0.1696724E-040.3039687E-05 0.1121215E-040.3028655E-05 9 5 0.6900677E-050.1378749E-05 0.2385444E-050.8746607E-06 10 5 0.1601614E-050.3715429E-06 0.9639787E-060.1565005E-06 11 5 0.4269163E-060.8579210E-07 0.2017720E-060.5174453E-07 12 5 0.9872227E-070.1707899E-07 0.5708305E-070.1127841E-07 13 5 0.2841842E-070.3497334E-08 0.1714283E-070.1983242E-08 14 5 0.7628845E-080.9938749E-09 0.2918354E-080.8611160E-09 15 5 0.1421219E-080.2147304E-09 0.9797063E-090.1362778E-09 16 5 0.4659540E-090.7720040E-10 0.2640546E-090.4500282E-10 @CLCZETA2-I, Zeta equations have converged. Most recent DIIS extrapolant used as solution vector. ----------------------------------------------------------------------- norm of zeta amplitudes 0.210409098369411 One-density contributions to E = 0.676404781121810 Sum of reference state and one-density contributions to E = -76.0498817306823 ------------------------------------------------------------------------ Excited state properties ------------------------------------------------------------------------ Dipole moment 0.000000000000 0.000000000000 0.000000000000 Second moment of charge distribution : XX : 43.893747 YY : 15.063143 ZZ : 9.247074 XY : 0.000000 YZ : 0.000000 YZ : 0.000000 Spherical average : 22.734654 ------------------------------------------------------------------------ Response Excited state properties ------------------------------------------------------------------------ Dipole moment 0.000000000000 0.000000000000 0.000000000000 Second moment of charge distribution : XX : 43.830644 YY : 14.974093 ZZ : 9.166688 XY : 0.000000 YZ : 0.000000 YZ : 0.000000 Spherical average : 22.657142 Total one-electron energy 0.6764047811 a.u. in tpdaibj out of tpdaibj @CHECKOUT-I, Total execution time : 1.0200 seconds. in runit xvee 0 GETMEM: Allocated 24 MB of memory in. EOM-CC2 density and intermediates are calculated. The iterative expansion of D(ai) converged after 13 iterations. ---------------------------------------------------------------------- Natural orbital occupation numbers ---------------------------------------------------------------------- 1.99951 1.99950 1.97920 1.97178 1.96049 1.93622 0.99646 0.98428 0.03752 0.02476 0.01674 0.01594 0.01300 0.01014 0.00767 0.00742 0.00619 0.00511 0.00454 0.00362 0.00343 0.00248 0.00242 0.00179 0.00178 0.00120 0.00105 0.00103 0.00064 0.00061 0.00058 0.00053 0.00051 0.00048 0.00041 0.00031 0.00028 0.00016 0.00015 0.00009 Trace of density matrix : 14.0000000000. ---------------------------------------------------------------------- Density calculation successfully completed. @CHECKOUT-I, Total execution time : 0.1400 seconds. in runit xdens 0 GETMEM: Allocated 24 MB of memory in. CC2 MO gammas will be sorted to Mulliken order. @CHECKOUT-I, Total execution time : 0.0600 seconds. in runit xanti 0 GETMEM: Allocated 24 MB of memory in. CC2 MO gammas will be transformed to the AO basis. @CHECKOUT-I, Total execution time : 0.0400 seconds. in runit xbcktrn 0 GETMEM: Allocated 24 MB of memory in. One- and two-electron integral derivatives are calculated for RHF-CC/MBPT gradients and dipole moments. Spherical gaussians are used. 2 types of atoms 2 symmetry operations Reflection in the XY-plane Rotation about the Z-axis 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 1 CGTO's of s type 1 CGTO's of p type 1 CGTO's of d type Atomic type number 2 -------------------- 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 coordinates ------------------------------------ 0 1 2 3 C #1 x 1 0 7 0 C #1 y 2 0 8 0 C #1 z 0 5 0 11 H #2 x 3 0 9 0 H #2 y 4 0 10 0 H #2 z 0 6 0 12 Cartesian Coordinates --------------------- Total number of coordinates: 12 1 C #1 1 x 1.3050114628 2 y 0.2313842339 3 z 0.0000000000 4 C #1 2 x -1.3050114628 5 y -0.2313842339 6 z 0.0000000000 7 H #2 1 x 2.6635158572 8 y -1.3498605555 9 z 0.0000000000 10 H #2 2 x -2.6635158572 11 y 1.3498605555 12 z 0.0000000000 Symmetry Coordinates -------------------- Number of coordinates in each symmetry: 4 2 4 2 Symmetry 1 1 C #1 x 1 - 4 2 C #1 y 2 - 5 3 H #2 x 7 - 10 4 H #2 y 8 - 11 Symmetry 2 5 C #1 z 3 + 6 6 H #2 z 9 + 12 Symmetry 3 7 C #1 x 1 + 4 8 C #1 y 2 + 5 9 H #2 x 7 + 10 10 H #2 y 8 + 11 Symmetry 4 11 C #1 z 3 - 6 12 H #2 z 9 - 12 Symmmetry Orbitals ------------------ Number of orbitals in each symmetry: 16 5 16 5 Symmetry 1 1 C #1 s 1 + 2 2 C #1 s 3 + 4 3 C #1 s 5 + 6 4 C #1 s 7 + 8 5 C #1 x 9 - 10 6 C #1 x 11 - 12 7 C #1 y 13 - 14 8 C #1 y 15 - 16 9 C #1 xx 21 + 22 10 C #1 xy 23 + 24 11 C #1 yy 27 + 28 12 C #1 zz 31 + 32 13 H #2 s 33 + 34 14 H #2 s 35 + 36 15 H #2 x 37 - 38 16 H #2 y 39 - 40 Symmetry 2 17 C #1 z 17 + 18 18 C #1 z 19 + 20 19 C #1 xz 25 - 26 20 C #1 yz 29 - 30 21 H #2 z 41 + 42 Symmetry 3 22 C #1 s 1 - 2 23 C #1 s 3 - 4 24 C #1 s 5 - 6 25 C #1 s 7 - 8 26 C #1 x 9 + 10 27 C #1 x 11 + 12 28 C #1 y 13 + 14 29 C #1 y 15 + 16 30 C #1 xx 21 - 22 31 C #1 xy 23 - 24 32 C #1 yy 27 - 28 33 C #1 zz 31 - 32 34 H #2 s 33 - 34 35 H #2 s 35 - 36 36 H #2 x 37 + 38 37 H #2 y 39 + 40 Symmetry 4 38 C #1 z 17 - 18 39 C #1 z 19 - 20 40 C #1 xz 25 + 26 41 C #1 yz 29 + 30 42 H #2 z 41 - 42 Translational redundant coordinates are : ----------------------------------------- perturbation 1 in 3 (x-translation) perturbation number: 7 perturbation 2 in 3 (y-translation) perturbation number: 8 perturbation 1 in 2 (z-translation) perturbation number: 5 relation for x-direction : 1 = - ( 3 ) relation for y-direction : 2 = - ( 4 ) relation for z-direction : 1 = - ( 2 ) 4 2 4 2 Translational invariance is used. Nuclear repulsion gradient -------------------------- C #1 x -8.9697462214 C #1 y -3.6919007114 H #2 x -2.5288240553 H #2 y 2.3112589017 C #1 1 -4.4848731107 -1.8459503557 0.0000000000 C #1 2 4.4848731107 1.8459503557 0.0000000000 H #2 1 -1.2644120277 1.1556294509 0.0000000000 H #2 2 1.2644120277 -1.1556294509 0.0000000000 Kinetic energy integral gradient -------------------------------- C #1 x -0.7641966520 C #1 y -0.8468638115 H #2 x -0.5596901584 H #2 y 0.6118959379 C #1 1 -0.3820983260 -0.4234319058 0.0000000000 C #1 2 0.3820983260 0.4234319058 0.0000000000 H #2 1 -0.2798450792 0.3059479689 0.0000000000 H #2 2 0.2798450792 -0.3059479689 0.0000000000 Nuclear attraction integral gradient ------------------------------------ C #1 x 20.2795278845 C #1 y 10.4512731485 H #2 x 6.6812961645 H #2 y -6.5609619270 C #1 1 10.1397639423 5.2256365742 0.0000000000 C #1 2 -10.1397639423 -5.2256365742 0.0000000000 H #2 1 3.3406480823 -3.2804809635 0.0000000000 H #2 2 -3.3406480823 3.2804809635 0.0000000000 Reorthonormalization gradient ----------------------------- C #1 x -0.3336851283 C #1 y -0.5349648548 H #2 x -0.2930046244 H #2 y 0.3631710511 C #1 1 -0.1668425642 -0.2674824274 0.0000000000 C #1 2 0.1668425642 0.2674824274 0.0000000000 H #2 1 -0.1465023122 0.1815855256 0.0000000000 H #2 2 0.1465023122 -0.1815855256 0.0000000000 Electronic contributions to dipole moment ----------------------------------------- All components zero by symmetry Conversion factor used: 1 Debye = 2.54177000 a.u. Evaluation of 1e integral derivatives required 0.03 seconds. Sort of Gammas required for CC/MBPT gradients. Sort performed in core. Sort of Gammas required 0.02 seconds. Two-electron integral gradient ------------------------------ C #1 x -10.2119142228 C #1 y -5.3775415092 H #2 x -3.2997810242 H #2 y 3.2746355566 C #1 1 -5.1059571114 -2.6887707546 0.0000000000 C #1 2 5.1059571114 2.6887707546 0.0000000000 H #2 1 -1.6498905121 1.6373177783 0.0000000000 H #2 2 1.6498905121 -1.6373177783 0.0000000000 Evaluation of 2e integral derivatives required 0.62 seconds. Molecular gradient ------------------ C #1 x -0.0000143399 C #1 y 0.0000022615 H #2 x -0.0000036979 H #2 y -0.0000004797 C #1 1 -0.0000071700 0.0000011307 0.0000000000 C #1 2 0.0000071700 -0.0000011307 0.0000000000 H #2 1 -0.0000018489 -0.0000002398 0.0000000000 H #2 2 0.0000018489 0.0000002398 0.0000000000 Molecular gradient norm 0.150E-04 Total dipole moment ------------------- All components zero by symmetry Conversion factor used: 1 Debye = 2.54177000 a.u. cpu in psphcrt 1.00000053644180D-002 cpu in intexp 4.99999821186066D-002 cpu in dfock 0.00000000000000D+000 cpu in drsym2 0.00000000000000D+000 cpu in dplunk 0.00000000000000D+000 @CHECKOUT-I, Total execution time : 0.6500 seconds. in runit xvdint 0 @GTFLGS-W, Keyword ZETA_CONV not known and is ignored. JODA beginning optimization cycle # 8. Retrieving information from last optimization cycle. Internal coordinate forces and energy gradients (atomic units): R dV/dR R dV/dR R dV/dR [RCC ] 2.65073 -0.0000087 [RCH ] 2.08467 -0.0000010 [A ] 2.10509 -0.0000032 [RCH ] 2.08467 -0.0000010 [A ] 2.10509 -0.0000032 [D180 ] 3.14159 0.0000000 Hessian from cycle 7 read. BFGS update using last two gradients and previous step. Optimization cycle 8. Updating structure with Newton-Raphson step. @EFOL-I, Current internal coordinate Hessian written to FCMINT. There are 3 independent internal coordinates which will be optimized. Hessian matrix in totally symmetric symmetry coordinates: RCC RCH A RCC 0.536855 0.031164 0.081159 RCH 0.031164 0.386603 0.026716 A 0.081159 0.026716 0.162679 The eigenvectors of the Hessian matrix: 1 2 3 RCC 0.195428 0.215342 0.956784 RCH 0.082577 -0.975744 0.202742 A -0.977235 -0.039387 0.208470 The eigenvalues of the Hessian matrix: 0.14419 0.38080 0.56114 Gradients along Hessian eigenvectors: 0.00000 0.00000 -0.00001 There are 0 negative eigenvalues. Summary of Optimization Cycle: The maximum unscaled step is: 0.00002. Scale factor set to: 1.00000. Forces are in hartree/bohr and hartree/radian. Parameter values are in Angstroms and degrees. -------------------------------------------------------------------------- Parameter dV/dR Step Rold Rnew -------------------------------------------------------------------------- RCC -0.0000087249 0.0000068345 1.4027060928 1.4027129273 RCH -0.0000010230 0.0000004520 1.1031621971 1.1031626490 A -0.0000032495 0.0008753819 120.6127609885 120.6136363704 -------------------------------------------------------------------------- Minimum force: 0.000001023 / RMS force: 0.000005408 Updating structure... Rotational constants (in cm-1): 1.0011378721 1.0910942915 12.1429446014 Rotational constants (in MHz): 30013.3625519210 32710.1885380071 364036.3719417059 ---------------------------------------------------------------- Z-matrix Atomic Coordinates (in bohr) Symbol Number X Y Z ---------------------------------------------------------------- C 6 1.30501828 0.23138276 0.00000000 C 6 -1.30501828 -0.23138276 0.00000000 H 1 2.66354424 -1.34984463 0.00000000 H 1 -2.66354424 1.34984463 0.00000000 ---------------------------------------------------------------- Interatomic distance matrix (Angstroms) C C H H [ 1] [ 2] [ 3] [ 4] C [ 1] 0.00000 C [ 2] 1.40271 0.00000 H [ 3] 1.10316 2.18188 0.00000 H [ 4] 2.18188 1.10316 3.16031 0.00000 Rotational constants (in cm-1): 12.1429446014 1.0910942915 1.0011378721 Rotational constants (in MHz): 364036.3719417060 32710.1885380071 30013.3625519210 @GTFLGS-W, Keyword ZETA_CONV not known and is ignored. There are 40 basis functions. in runit xjoda 0 Serial version of molecule started ------------------------------------------------------------------- input from MOL file ------------------------------------------------------------------- INTGRL 1 0 1 0 0 0 0 0 0 *** ACES2 Program System (Release V0.1) *** Acetylene, CCSD/DZP excited-state geometry optimization 2 2 Z XY 0.10E-08 0 0 9999.00 3.00 6.00000000 1 3 1 1 1 C #1 1.305018282414 0.231382760310 0.000000000000 9 4 4232.6098633000 0.0020290000 0.0000000000 0.000000000 0.0000000000 634.8820190000 0.0155350000 0.0000000000 0.000000000 0.0000000000 146.0970001000 0.0754110000 0.0000000000 0.000000000 0.0000000000 42.4973984000 0.2571210000 0.0000000000 0.000000000 0.0000000000 14.1892004000 0.5965550000 0.0000000000 0.000000000 0.0000000000 1.9665999000 0.2425170000 0.0000000000 0.000000000 0.0000000000 5.1476998000 0.0000000000 1.0000000000 0.000000000 0.0000000000 0.4962000000 0.0000000000 0.0000000000 1.000000000 0.0000000000 0.1533000000 0.0000000000 0.0000000000 0.000000000 1.0000000000 5 2 18.1557007000 0.0185340000 0.0000000000 3.9863999000 0.1154420000 0.0000000000 1.1429000000 0.3862060000 0.0000000000 0.3594000000 0.6400890000 0.0000000000 0.1146000000 0.0000000000 1.0000000000 1 1 0.6540000000 1.0000000000 1.00000000 1 2 1 1 H #2 2.663544240545 -1.349844628646 0.000000000000 4 2 19.2406000000 0.0328280000 0.0000000000 2.8992000000 0.2312080000 0.0000000000 0.6534000000 0.8172380000 0.0000000000 0.1776000000 0.0000000000 1.0000000000 1 1 0.7000000000 1.0000000000 FINISH ------------------------------------------------------------------- One- and two-electron integrals over symmetry-adapted AOs are calculated. Spherical harmonics are used. Integrals less than 0.10E-13 are neglected. Nuclear repulsion energy : 22.4152187557 a.u. required memory for a1 array 4030356 words required memory for a2 array 2092470 words GETMEM: Allocated 30 MB of memory in. @MOLECU-I, One electron integrals required 0.02000 seconds. @TWOEL-I, 14760 integrals of symmetry type I I I I @TWOEL-I, 37150 integrals of symmetry type I J I J @TWOEL-I, 21825 integrals of symmetry type I I J J @TWOEL-I, 16875 integrals of symmetry type I J K L @TWOEL-I, Total number of 2-e integrals 90610. @MOLECU-I, Two electron integrals required 0.31000 seconds. @CHECKOUT-I, Total execution time : 0.3300 seconds. in runit xvmol 0 GETMEM: Allocated 24 MB of memory in. @CHECKOUT-I, Total execution time : 0.0100 seconds. in runit xvmol2ja 0 scf called There are 40 functions in the AO basis. There are 4 irreducible representations. Irrep # of functions 1 15 2 5 3 15 4 5 Parameters for SCF calculation: SCF reference function: RHF Maximum number of iterations: 150 Full symmetry point group: C2h Computational point group: C2h Initial density matrix: MOREAD SCF convergence tolerance: 10**(-10) DIIS convergence acceleration: ON Latest start for DIIS: 8 DIIS order: 6 Alpha population by irrep: 3 1 3 0 Beta population by irrep: 3 1 3 0 Memory information: 123813 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. norm,i 1 2.00011924289630 norm,i 2 2.00000002797759 norm,i 3 2.34989811134249 norm,i 4 3.16715637316440 norm,i 5 2.66362439287121 norm,i 6 1.70675015810194 norm,i 7 1.69008001355377 norm,i 8 0.695677136548572 norm,i 9 26.9616994647751 norm,i 10 1.40279537657700 norm,i 11 8.85212343305134 norm,i 12 2.00001162445931 norm,i 13 2.08424628325997 norm,i 14 2.00014298965817 norm,i 15 2.00003109111314 norm,i 16 1.99988075710370 norm,i 17 1.02988808299354 norm,i 18 3.30432286345143 norm,i 19 2.59720462342300 norm,i 20 -1.29458573170481 norm,i 21 -0.159010193666281 norm,i 22 -8.42031257860187D-003 norm,i 23 2.34989811134249 norm,i 24 -2.23470418186206D-002 norm,i 25 1.70675015810194 norm,i 26 -0.929019532580486 norm,i 27 -1.58320425472541D-002 norm,i 28 -9.45129263614860D-002 norm,i 29 0.147972106044647 norm,i 30 -0.266473472433835 norm,i 31 0.152880591211810 norm,i 32 8.42031257860187D-003 norm,i 33 0.00000000000000D+000 norm,i 34 0.00000000000000D+000 norm,i 35 0.00000000000000D+000 norm,i 36 0.00000000000000D+000 norm,i 37 0.00000000000000D+000 norm,i 38 0.00000000000000D+000 norm,i 39 0.00000000000000D+000 norm,i 40 0.00000000000000D+000 -------------------------------------------------------------------- Iteration Total Energy Largest Density Difference -------------------------------------------------------------------- processed 14760 ao basis integrals from 25 buffers. processed 21825 ao basis integrals from 37 buffers. processed 37150 ao basis integrals from 62 buffers. 0 -76.7262823274 0.0000000000D+00 current occupation vector 3 1 3 0 3 1 3 0 processed 14760 ao basis integrals from 25 buffers. processed 21825 ao basis integrals from 37 buffers. processed 37150 ao basis integrals from 62 buffers. 1 -76.7262860372 0.1388754232D-05 largest error matrix element: 0.8469380711D-06 norm of error vector: 0.4007824170D-05 current occupation vector 3 1 3 0 3 1 3 0 processed 14760 ao basis integrals from 25 buffers. processed 21825 ao basis integrals from 37 buffers. processed 37150 ao basis integrals from 62 buffers. 2 -76.7262860372 0.6964372256D-06 largest error matrix element: -0.2526774395D-06 norm of error vector: 0.1336998044D-05 current occupation vector 3 1 3 0 3 1 3 0 processed 14760 ao basis integrals from 25 buffers. processed 21825 ao basis integrals from 37 buffers. processed 37150 ao basis integrals from 62 buffers. 3 -76.7262860372 0.1945210665D-06 largest error matrix element: 0.1565432884D-06 norm of error vector: 0.4552371989D-06 current occupation vector 3 1 3 0 3 1 3 0 processed 14760 ao basis integrals from 25 buffers. processed 21825 ao basis integrals from 37 buffers. processed 37150 ao basis integrals from 62 buffers. 4 -76.7262860372 0.1326270335D-06 largest error matrix element: -0.7853652047D-07 norm of error vector: 0.1757944602D-06 current occupation vector 3 1 3 0 3 1 3 0 sum over diagonal and offdiagdiagonal of C(T)*S*C for irrep 1 -4.20774526332934D-014 3.43684078477988D-015 reorthoganalization of MOs is carried out sum over diagonal and offdiagdiagonal of C(T)*S*C for irrep 1 -1.55431223447522D-015 2.17362889371711D-016 sum over diagonal and offdiagdiagonal of C(T)*S*C for irrep 2 -1.11022302462516D-015 3.05712740685622D-015 reorthoganalization of MOs is carried out sum over diagonal and offdiagdiagonal of C(T)*S*C for irrep 2 -2.22044604925031D-016 1.77735676179448D-016 sum over diagonal and offdiagdiagonal of C(T)*S*C for irrep 3 -3.88578058618805D-014 -5.79901985200002D-014 reorthoganalization of MOs is carried out sum over diagonal and offdiagdiagonal of C(T)*S*C for irrep 3 -8.88178419700125D-016 2.53064388884008D-015 sum over diagonal and offdiagdiagonal of C(T)*S*C for irrep 4 5.55111512312578D-015 -4.83597380843735D-016 reorthoganalization of MOs is carried out sum over diagonal and offdiagdiagonal of C(T)*S*C for irrep 4 0.00000000000000D+000 -8.43942865183598D-017 processed 14760 ao basis integrals from 25 buffers. processed 21825 ao basis integrals from 37 buffers. processed 37150 ao basis integrals from 62 buffers. 5 -76.7262860372 0.6605099787D-07 largest error matrix element: -0.1843581774D-07 norm of error vector: 0.4248635069D-07 current occupation vector 3 1 3 0 3 1 3 0 processed 14760 ao basis integrals from 25 buffers. processed 21825 ao basis integrals from 37 buffers. processed 37150 ao basis integrals from 62 buffers. 6 -76.7262860372 0.1807250770D-07 largest error matrix element: -0.1184791179D-08 norm of error vector: 0.5076648534D-08 current occupation vector 3 1 3 0 3 1 3 0 processed 14760 ao basis integrals from 25 buffers. processed 21825 ao basis integrals from 37 buffers. processed 37150 ao basis integrals from 62 buffers. 7 -76.7262860372 0.1759035723D-08 largest error matrix element: -0.2198708734D-09 norm of error vector: 0.7587853988D-09 current occupation vector 3 1 3 0 3 1 3 0 processed 14760 ao basis integrals from 25 buffers. processed 21825 ao basis integrals from 37 buffers. processed 37150 ao basis integrals from 62 buffers. 8 -76.7262860372 0.2301436264D-09 largest error matrix element: -0.4208175351D-10 norm of error vector: 0.1384546529D-09 current occupation vector 3 1 3 0 3 1 3 0 SCF has converged. processed 14760 ao basis integrals from 25 buffers. processed 21825 ao basis integrals from 37 buffers. processed 37150 ao basis integrals from 62 buffers. E(SCF)= -76.7262860372 0.6471162495D-10 Eigenvector printing suppressed. @PUTMOS-I, Writing converged MOs to NEWMOS. @PUTMOS-I, Symmetry 1 Full 3 Partial 3 @PUTMOS-I, Symmetry 2 Full 1 Partial 1 @PUTMOS-I, Symmetry 3 Full 3 Partial 3 @PUTMOS-I, Symmetry 4 Full 1 Partial 1 @PUTMOS-I, NEWMOS already exists and will be deleted. @PRJDEN-I, Analyzing reference function density. Trace of projected alpha density matrix = 1.000000000 Alpha part of wavefunction is symmetric. ORBITAL EIGENVALUES (ALPHA) (1H = 27.2116080 eV) MO # E(hartree) E(eV) FULLSYM COMPSYM ---- -------------------- -------------------- ------- --------- 1 1 -11.3089917703 -307.7358509278 Ag Ag (1) 2 21 -11.3077902457 -307.7031555130 Bu Bu (3) 3 2 -1.0022469927 -27.2727522841 Ag Ag (1) 4 22 -0.7654370303 -20.8287724172 Bu Bu (3) 5 3 -0.5856793348 -15.9372764726 Ag Ag (1) 6 23 -0.4160778415 -11.3221471206 Bu Bu (3) 7 16 -0.3795342744 -10.3277378981 Au Au (2) +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ 8 4 0.0256543013 0.6980947904 Ag Ag (1) 9 36 0.1262905882 3.4365699812 Bg Bg (4) 10 24 0.2576857348 7.0120432034 Bu Bu (3) 11 5 0.3357442589 9.1361411618 Ag Ag (1) 12 25 0.3666658205 9.9775665734 Bu Bu (3) 13 6 0.4172949523 11.3552666617 Ag Ag (1) 14 26 0.4615758488 12.5602210604 Bu Bu (3) 15 17 0.4798833947 13.0583988221 Au Au (2) 16 7 0.5380918109 14.6423434253 Ag Ag (1) 17 37 0.5812222485 15.8159919875 Bg Bg (4) 18 27 0.7336239817 19.9630882105 Bu Bu (3) 19 8 0.7498007464 20.4032839891 Ag Ag (1) 20 28 1.0542028243 28.6865540077 Bu Bu (3) 21 29 1.1683827765 31.7935741092 Bu Bu (3) 22 9 1.2313384170 33.5066983187 Ag Ag (1) 23 18 1.2856223239 34.9838507136 Au Au (2) 24 38 1.3070922521 35.5680819828 Bg Bg (4) 25 10 1.4661464872 39.8962034801 Ag Ag (1) 26 30 1.4758274943 40.1596392517 Bu Bu (3) 27 19 1.5715613801 42.7647122240 Au Au (2) 28 11 1.7922216769 48.7692337211 Ag Ag (1) 29 31 1.8577695132 50.5528957477 Bu Bu (3) 30 39 1.9024618581 51.7690463168 Bg Bg (4) 31 32 2.1109314004 57.4418377822 Bu Bu (3) 32 12 2.1198144664 57.6835602919 Ag Ag (1) 33 20 2.2135651818 60.2346680094 Au Au (2) 34 40 2.3361209279 63.5696069317 Bg Bg (4) 35 13 2.4121367013 65.6381183574 Ag Ag (1) 36 33 2.5553355288 69.5347887192 Bu Bu (3) 37 34 2.8934997703 78.7367814972 Bu Bu (3) 38 14 2.9465972093 80.1816481942 Ag Ag (1) 39 15 23.8009589299 647.6623644248 Ag Ag (1) 40 35 24.1355556122 656.7672781818 Bu Bu (3) VSCF finished. @CHECKOUT-I, Total execution time : 0.0600 seconds. in runit xvscf 0 scf called here for findif GETMEM: Allocated 24 MB of memory in. Full RHF integral transformation Transformation of IIII integrals : 1 pass through the AO integral file was required. 14760 AO integrals were read. 14760 MO integrals were written to HF2. Transformation of IIJJ integrals : 1 pass through the AO integral file was required. 21825 AO integrals were read. 21825 MO integrals were written to HF2. Transformation of IJIJ integrals : 1 pass through the AO integral file was required. 37150 AO integrals were read. 37150 MO integrals were written to HF2. Transformation of IJKL integrals : 1 pass through the AO integral file was required. 16875 AO integrals were read. 16875 MO integrals were written to HF2. Summary of active molecular orbitals: ------------------------------------------------------------------------ Index Eigenvalue Symmetry Index Eigenvalue Symmetry ------------------------------------------------------------------------ 1 -11.3089918 1 21 1.2856223 2 2 -1.0022470 1 22 1.5715614 2 3 -0.5856793 1 23 2.2135652 2 4 -0.3795343 2 24 0.2576857 3 5 -11.3077902 3 25 0.3666658 3 6 -0.7654370 3 26 0.4615758 3 7 -0.4160778 3 27 0.7336240 3 8 0.0256543 1 28 1.0542028 3 9 0.3357443 1 29 1.1683828 3 10 0.4172950 1 30 1.4758275 3 11 0.5380918 1 31 1.8577695 3 12 0.7498007 1 32 2.1109314 3 13 1.2313384 1 33 2.5553355 3 14 1.4661465 1 34 2.8934998 3 15 1.7922217 1 35 24.1355556 3 16 2.1198145 1 36 0.1262906 4 17 2.4121367 1 37 0.5812222 4 18 2.9465972 1 38 1.3070923 4 19 23.8009589 1 39 1.9024619 4 20 0.4798834 2 40 2.3361209 4 ------------------------------------------------------------------------ @CHECKOUT-I, Total execution time : 0.0600 seconds. in runit xvtran 0 GETMEM: Allocated 24 MB of memory in. @GMOIAA-I, Processing MO integrals for spin case AA. @GMOIAA-I, Generation of integral list completed. TYPE NUMBER ---- -------- PPPP 41773 PPPH 34808 PPHH 7489 PHPH 4477 PHHH 1915 HHHH 148 TOTAL 90610 @FORMT2-I, Second-order MBPT correlation energies: ---------------------------------------------- E(SCF) = -76.726286037160 a.u. E2(AA) = -0.036522999558 a.u. E2(AB) = -0.253277501262 a.u. E2(TOT) = -0.326323500377 a.u. Total MBPT(2) energy = -77.052609537537 a.u. ---------------------------------------------- Largest T2 amplitudes for spin case AB: _ _ _ _ _ _ i j a b i j a b i j a b ----------------------------------------------------------------------------- [ 7 7 8 8]-0.13697 [ 4 4 36 36]-0.09872 [ 7 4 8 36]-0.08986 [ 4 7 36 8]-0.08986 [ 4 4 37 36]-0.04072 [ 4 4 36 37]-0.04072 [ 7 3 8 27]-0.03658 [ 3 7 27 8]-0.03658 [ 7 7 11 8] 0.03599 [ 7 7 8 11] 0.03599 [ 7 4 8 37]-0.03536 [ 4 7 37 8]-0.03536 [ 4 3 36 27]-0.03265 [ 3 4 27 36]-0.03265 [ 4 4 20 20]-0.03213 ----------------------------------------------------------------------------- Norm of T2AB vector ( 14747 symmetry allowed elements): 0.3490777995. ----------------------------------------------------------------------------- @CHECKOUT-I, Total execution time : 0.0500 seconds. in runit xintprc 0 GETMEM: Allocated 24 MB of memory in. Property integrals will be calculated. -------------------------------------------------------------- Property evaluated at Property type X Y Z -------------------------------------------------------------- Dipole moment ---- ---- ---- Quadrupole moment ---- ---- ---- Octopole moment ---- ---- ---- Relativisitic corr. ---- ---- ---- Second moment 0.0000000 0.0000000 0.0000000 Electron density 1.3050183 0.2313828 0.0000000 Electron density -1.3050183 -0.2313828 0.0000000 Electron density 2.6635442 -1.3498446 0.0000000 Electron density -2.6635442 1.3498446 0.0000000 Field gradient 1.3050183 0.2313828 0.0000000 Field gradient -1.3050183 -0.2313828 0.0000000 Field gradient 2.6635442 -1.3498446 0.0000000 Field gradient -2.6635442 1.3498446 0.0000000 Potential 1.3050183 0.2313828 0.0000000 Potential -1.3050183 -0.2313828 0.0000000 Potential 2.6635442 -1.3498446 0.0000000 Potential -2.6635442 1.3498446 0.0000000 -------------------------------------------------------------- @CHECKOUT-I, Total execution time : 0.2400 seconds. in runit xvprop 0 GETMEM: Allocated 24 MB of memory in. CC2 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 ----------------------------------------------------------------------------- [ 7 7 8 8]-0.13697 [ 4 4 36 36]-0.09872 [ 7 4 8 36]-0.08986 [ 4 7 36 8]-0.08986 [ 4 4 37 36]-0.04072 [ 4 4 36 37]-0.04072 [ 7 3 8 27]-0.03658 [ 3 7 27 8]-0.03658 [ 7 7 11 8] 0.03599 [ 7 7 8 11] 0.03599 [ 7 4 8 37]-0.03536 [ 4 7 37 8]-0.03536 [ 4 3 36 27]-0.03265 [ 3 4 27 36]-0.03265 [ 4 4 20 20]-0.03213 ----------------------------------------------------------------------------- Norm of T2AB vector ( 14747 symmetry allowed elements): 0.3490777995. ----------------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0365230 a.u. The AB contribution to the correlation energy is: -0.2532775 a.u. The total correlation energy is -0.326323500377 a.u. W(mnij) AB contribution = 0.0000000000 a.u. W(abef) AB contribution = 0.0000000000 a.u. W(mbej) AB contribution = 0.0000000000 a.u. After 1 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0007707545 0.0307248014 4 20 T2 AA 0.0000000000 0.0000000000 7 4 36 8 T2 AB 0.0000000000 0.0000000000 1 1 8 8 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0365091 a.u. The AB contribution to the correlation energy is: -0.2530355 a.u. The total correlation energy is -0.326053676777 a.u. Convergence information after 1 iterations: Largest element of residual vector : 0.30724801E-01. Largest element of DIIS residual : 0.30724801E-01. W(mnij) AB contribution = 0.0000053190 a.u. W(abef) AB contribution = 0.0000042013 a.u. W(mbej) AB contribution = 0.0001257894 a.u. After 2 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0001514009-0.0053114307 2 8 T2 AA 0.0000023625 0.0035245736 7 4 36 8 T2 AB 0.0000013233-0.0087740692 7 7 8 8 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0375397 a.u. The AB contribution to the correlation energy is: -0.2586431 a.u. The total correlation energy is -0.333722506866 a.u. Convergence information after 2 iterations: Largest element of residual vector : -0.87740692E-02. Largest element of DIIS residual : -0.89114875E-02. W(mnij) AB contribution = 0.0000101375 a.u. W(abef) AB contribution = 0.0000080650 a.u. W(mbej) AB contribution = 0.0001650095 a.u. After 3 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0001219283-0.0047309486 2 8 T2 AA 0.0000003769 0.0005395099 7 4 36 8 T2 AB 0.0000002185-0.0016143156 7 7 8 8 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0377143 a.u. The AB contribution to the correlation energy is: -0.2594884 a.u. The total correlation energy is -0.334917096113 a.u. Convergence information after 3 iterations: Largest element of residual vector : -0.47309486E-02. Largest element of DIIS residual : -0.22586127E-02. W(mnij) AB contribution = 0.0000216083 a.u. W(abef) AB contribution = 0.0000171088 a.u. W(mbej) AB contribution = 0.0002392597 a.u. After 4 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000221022-0.0013403487 3 8 T2 AA 0.0000000927-0.0000665485 6 4 36 8 T2 AB 0.0000000554-0.0002489171 7 7 8 8 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0379464 a.u. The AB contribution to the correlation energy is: -0.2606809 a.u. The total correlation energy is -0.336573675686 a.u. Convergence information after 4 iterations: Largest element of residual vector : -0.13403487E-02. Largest element of DIIS residual : -0.92532581E-03. W(mnij) AB contribution = 0.0000230550 a.u. W(abef) AB contribution = 0.0000182112 a.u. W(mbej) AB contribution = 0.0002483999 a.u. After 5 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000084860-0.0005788221 3 8 T2 AA 0.0000000394-0.0000543497 6 4 36 8 T2 AB 0.0000000193 0.0000708272 7 6 8 8 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0379603 a.u. The AB contribution to the correlation energy is: -0.2607261 a.u. The total correlation energy is -0.336646668094 a.u. Convergence information after 5 iterations: Largest element of residual vector : -0.57882212E-03. Largest element of DIIS residual : -0.33000496E-03. Largest T1 amplitudes for spin case AA: i a i a i a ----------------------------------------------------------------------------- [ 4 20 ] 0.03986 [ 2 8 ]-0.03537 [ 7 26 ] 0.03531 [ 7 27 ]-0.03270 [ 3 8 ]-0.02555 [ 4 22 ] 0.01472 [ 7 30 ] 0.01359 [ 7 29 ]-0.01303 [ 4 21 ] 0.01184 [ 3 11 ] 0.01084 [ 3 9 ] 0.00800 [ 2 11 ] 0.00750 [ 6 27 ] 0.00652 [ 3 16 ] 0.00625 [ 7 25 ] 0.00495 ----------------------------------------------------------------------------- Norm of T1AA vector ( 76 symmetry allowed elements): 0.0839588768. ----------------------------------------------------------------------------- Largest T2 amplitudes for spin case AB: _ _ _ _ _ _ i j a b i j a b i j a b ----------------------------------------------------------------------------- [ 7 7 8 8]-0.15009 [ 4 4 36 36]-0.10264 [ 7 4 8 36]-0.09632 [ 4 7 36 8]-0.09632 [ 4 4 37 36]-0.04474 [ 4 4 36 37]-0.04474 [ 7 7 11 8] 0.04139 [ 7 7 8 11] 0.04139 [ 7 4 8 37]-0.04019 [ 4 7 37 8]-0.04019 [ 7 3 8 27]-0.03992 [ 3 7 27 8]-0.03992 [ 4 3 36 27]-0.03461 [ 3 4 27 36]-0.03461 [ 4 4 37 37]-0.03244 ----------------------------------------------------------------------------- Norm of T2AB vector ( 14747 symmetry allowed elements): 0.3668587157. ----------------------------------------------------------------------------- W(mnij) AB contribution = 0.0000234968 a.u. W(abef) AB contribution = 0.0000185349 a.u. W(mbej) AB contribution = 0.0002517195 a.u. After 6 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000033153-0.0002319973 3 8 T2 AA 0.0000000134-0.0000190209 6 4 36 8 T2 AB 0.0000000067 0.0000270439 7 6 8 8 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0379636 a.u. The AB contribution to the correlation energy is: -0.2607322 a.u. The total correlation energy is -0.336659437876 a.u. Convergence information after 6 iterations: Largest element of residual vector : -0.23199732E-03. Largest element of DIIS residual : -0.11372386E-03. W(mnij) AB contribution = 0.0000236343 a.u. W(abef) AB contribution = 0.0000186354 a.u. W(mbej) AB contribution = 0.0002532635 a.u. After 7 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000008110-0.0000479411 3 8 T2 AA 0.0000000075-0.0000104399 6 4 36 8 T2 AB 0.0000000039 0.0000175977 7 6 8 8 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0379650 a.u. The AB contribution to the correlation energy is: -0.2607318 a.u. The total correlation energy is -0.336661718363 a.u. Convergence information after 7 iterations: Largest element of residual vector : -0.47941056E-04. Largest element of DIIS residual : 0.16434119E-04. W(mnij) AB contribution = 0.0000236415 a.u. W(abef) AB contribution = 0.0000186402 a.u. W(mbej) AB contribution = 0.0002535964 a.u. After 8 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000002621-0.0000139787 3 8 T2 AA 0.0000000007-0.0000008825 6 4 36 8 T2 AB 0.0000000005 0.0000022348 7 7 8 8 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0379651 a.u. The AB contribution to the correlation energy is: -0.2607302 a.u. The total correlation energy is -0.336660366122 a.u. Convergence information after 8 iterations: Largest element of residual vector : -0.13978730E-04. Largest element of DIIS residual : 0.62732328E-05. W(mnij) AB contribution = 0.0000236530 a.u. W(abef) AB contribution = 0.0000186495 a.u. W(mbej) AB contribution = 0.0002537413 a.u. After 9 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000623 0.0000021910 2 8 T2 AA 0.0000000005-0.0000005265 6 4 36 8 T2 AB 0.0000000002 0.0000008487 7 6 8 8 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0379653 a.u. The AB contribution to the correlation energy is: -0.2607303 a.u. The total correlation energy is -0.336660869108 a.u. Convergence information after 9 iterations: Largest element of residual vector : 0.21910219E-05. Largest element of DIIS residual : 0.19292318E-05. W(mnij) AB contribution = 0.0000236516 a.u. W(abef) AB contribution = 0.0000186487 a.u. W(mbej) AB contribution = 0.0002537410 a.u. After 10 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000267-0.0000014227 3 8 T2 AA 0.0000000001 0.0000000844 7 3 24 8 T2 AB 0.0000000001 0.0000001179 7 6 8 8 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0379653 a.u. The AB contribution to the correlation energy is: -0.2607302 a.u. The total correlation energy is -0.336660792200 a.u. Convergence information after 10 iterations: Largest element of residual vector : -0.14226646E-05. Largest element of DIIS residual : -0.45839184E-06. Largest T1 amplitudes for spin case AA: i a i a i a ----------------------------------------------------------------------------- [ 4 20 ] 0.03982 [ 2 8 ]-0.03532 [ 7 26 ] 0.03528 [ 7 27 ]-0.03263 [ 3 8 ]-0.02612 [ 4 22 ] 0.01473 [ 7 30 ] 0.01358 [ 7 29 ]-0.01302 [ 4 21 ] 0.01187 [ 3 11 ] 0.01095 [ 3 9 ] 0.00797 [ 2 11 ] 0.00749 [ 6 27 ] 0.00651 [ 3 16 ] 0.00626 [ 7 25 ] 0.00495 ----------------------------------------------------------------------------- Norm of T1AA vector ( 76 symmetry allowed elements): 0.0840696763. ----------------------------------------------------------------------------- Largest T2 amplitudes for spin case AB: _ _ _ _ _ _ i j a b i j a b i j a b ----------------------------------------------------------------------------- [ 7 7 8 8]-0.15007 [ 4 4 36 36]-0.10264 [ 7 4 8 36]-0.09632 [ 4 7 36 8]-0.09632 [ 4 4 37 36]-0.04473 [ 4 4 36 37]-0.04473 [ 7 7 11 8] 0.04139 [ 7 7 8 11] 0.04139 [ 7 4 8 37]-0.04018 [ 4 7 37 8]-0.04018 [ 7 3 8 27]-0.03994 [ 3 7 27 8]-0.03994 [ 4 3 36 27]-0.03463 [ 3 4 27 36]-0.03463 [ 4 4 37 37]-0.03243 ----------------------------------------------------------------------------- Norm of T2AB vector ( 14747 symmetry allowed elements): 0.3668465197. ----------------------------------------------------------------------------- W(mnij) AB contribution = 0.0000236534 a.u. W(abef) AB contribution = 0.0000186501 a.u. W(mbej) AB contribution = 0.0002537579 a.u. After 11 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000066-0.0000002782 3 8 T2 AA 0.0000000000 0.0000000238 7 2 27 8 T2 AB 0.0000000000-0.0000001034 7 7 8 8 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0379653 a.u. The AB contribution to the correlation energy is: -0.2607303 a.u. The total correlation energy is -0.336660916149 a.u. Convergence information after 11 iterations: Largest element of residual vector : -0.27824081E-06. Largest element of DIIS residual : -0.18774148E-06. W(mnij) AB contribution = 0.0000236538 a.u. W(abef) AB contribution = 0.0000186505 a.u. W(mbej) AB contribution = 0.0002537610 a.u. After 12 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000027-0.0000001594 3 8 T2 AA 0.0000000000 0.0000000075 7 6 9 8 T2 AB 0.0000000000-0.0000000178 7 7 8 8 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0379653 a.u. The AB contribution to the correlation energy is: -0.2607303 a.u. The total correlation energy is -0.336660949806 a.u. Convergence information after 12 iterations: Largest element of residual vector : -0.15941609E-06. Largest element of DIIS residual : -0.40182928E-07. W(mnij) AB contribution = 0.0000236540 a.u. W(abef) AB contribution = 0.0000186507 a.u. W(mbej) AB contribution = 0.0002537627 a.u. After 13 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000009-0.0000000615 3 8 T2 AA 0.0000000000-0.0000000016 4 3 36 24 T2 AB 0.0000000000-0.0000000037 7 7 8 8 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0379653 a.u. The AB contribution to the correlation energy is: -0.2607303 a.u. The total correlation energy is -0.336660968994 a.u. Convergence information after 13 iterations: Largest element of residual vector : -0.61509733E-07. Largest element of DIIS residual : -0.19992730E-07. W(mnij) AB contribution = 0.0000236541 a.u. W(abef) AB contribution = 0.0000186507 a.u. W(mbej) AB contribution = 0.0002537632 a.u. After 14 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000002-0.0000000156 3 8 T2 AA 0.0000000000-0.0000000014 6 4 36 8 T2 AB 0.0000000000 0.0000000022 7 7 8 8 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0379653 a.u. The AB contribution to the correlation energy is: -0.2607303 a.u. The total correlation energy is -0.336660972641 a.u. Convergence information after 14 iterations: Largest element of residual vector : -0.15608643E-07. Largest element of DIIS residual : -0.22856310E-08. W(mnij) AB contribution = 0.0000236541 a.u. W(abef) AB contribution = 0.0000186507 a.u. W(mbej) AB contribution = 0.0002537633 a.u. After 15 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000001-0.0000000036 3 8 T2 AA 0.0000000000-0.0000000001 7 4 36 10 T2 AB 0.0000000000 0.0000000002 7 7 10 8 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0379653 a.u. The AB contribution to the correlation energy is: -0.2607303 a.u. The total correlation energy is -0.336660973018 a.u. Convergence information after 15 iterations: Largest element of residual vector : -0.35657264E-08. Largest element of DIIS residual : 0.88188279E-09. Largest T1 amplitudes for spin case AA: i a i a i a ----------------------------------------------------------------------------- [ 4 20 ] 0.03982 [ 2 8 ]-0.03532 [ 7 26 ] 0.03528 [ 7 27 ]-0.03263 [ 3 8 ]-0.02612 [ 4 22 ] 0.01473 [ 7 30 ] 0.01358 [ 7 29 ]-0.01302 [ 4 21 ] 0.01187 [ 3 11 ] 0.01095 [ 3 9 ] 0.00797 [ 2 11 ] 0.00749 [ 6 27 ] 0.00651 [ 3 16 ] 0.00626 [ 7 25 ] 0.00495 ----------------------------------------------------------------------------- Norm of T1AA vector ( 76 symmetry allowed elements): 0.0840703194. ----------------------------------------------------------------------------- Largest T2 amplitudes for spin case AB: _ _ _ _ _ _ i j a b i j a b i j a b ----------------------------------------------------------------------------- [ 7 7 8 8]-0.15007 [ 4 4 36 36]-0.10264 [ 7 4 8 36]-0.09632 [ 4 7 36 8]-0.09632 [ 4 4 37 36]-0.04473 [ 4 4 36 37]-0.04473 [ 7 7 11 8] 0.04139 [ 7 7 8 11] 0.04139 [ 7 4 8 37]-0.04018 [ 4 7 37 8]-0.04018 [ 7 3 8 27]-0.03994 [ 3 7 27 8]-0.03994 [ 4 3 36 27]-0.03463 [ 3 4 27 36]-0.03463 [ 4 4 37 37]-0.03243 ----------------------------------------------------------------------------- Norm of T2AB vector ( 14747 symmetry allowed elements): 0.3668467355. ----------------------------------------------------------------------------- W(mnij) AB contribution = 0.0000236541 a.u. W(abef) AB contribution = 0.0000186507 a.u. W(mbej) AB contribution = 0.0002537633 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 7 24 T2 AA 0.0000000000-0.0000000001 6 4 36 8 T2 AB 0.0000000000 0.0000000001 7 6 8 8 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0379653 a.u. The AB contribution to the correlation energy is: -0.2607303 a.u. The total correlation energy is -0.336660973058 a.u. Convergence information after 16 iterations: Largest element of residual vector : -0.31546383E-09. Largest element of DIIS residual : -0.32850924E-09. W(mnij) AB contribution = 0.0000236541 a.u. W(abef) AB contribution = 0.0000186507 a.u. W(mbej) AB contribution = 0.0002537633 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 2 8 T2 AA 0.0000000000 0.0000000000 6 4 36 8 T2 AB 0.0000000000 0.0000000000 7 6 8 8 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0379653 a.u. The AB contribution to the correlation energy is: -0.2607303 a.u. The total correlation energy is -0.336660973026 a.u. Convergence information after 17 iterations: Largest element of residual vector : 0.13236311E-09. Largest element of DIIS residual : -0.65316687E-10. W(mnij) AB contribution = 0.0000236541 a.u. W(abef) AB contribution = 0.0000186507 a.u. W(mbej) AB contribution = 0.0002537633 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 7 24 T2 AA 0.0000000000 0.0000000000 7 4 36 8 T2 AB 0.0000000000 0.0000000000 7 2 8 25 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0379653 a.u. The AB contribution to the correlation energy is: -0.2607303 a.u. The total correlation energy is -0.336660973019 a.u. Convergence information after 18 iterations: Largest element of residual vector : -0.34366423E-10. Largest element of DIIS residual : -0.22257894E-10. Amplitude equations converged in 18iterations. The AA contribution to the correlation energy is: -0.0379653 a.u. The AB contribution to the correlation energy is: -0.2607303 a.u. The total correlation energy is -0.336660973017 a.u. The CC iterations have converged. Summary of iterative solution of CC equations ----------------------------------------------------------- Correlation Total Iteration Energy Energy ----------------------------------------------------------- 0 -0.326323500377 -77.052609537537 DIIS 1 -0.326053676777 -77.052339713936 DIIS 2 -0.333722506866 -77.060008544026 DIIS 3 -0.334917096113 -77.061203133272 DIIS 4 -0.336573675686 -77.062859712846 DIIS 5 -0.336646668094 -77.062932705254 DIIS 6 -0.336659437876 -77.062945475035 DIIS 7 -0.336661718363 -77.062947755523 DIIS 8 -0.336660366122 -77.062946403282 DIIS 9 -0.336660869108 -77.062946906267 DIIS 10 -0.336660792200 -77.062946829360 DIIS 11 -0.336660916149 -77.062946953309 DIIS 12 -0.336660949806 -77.062946986966 DIIS 13 -0.336660968994 -77.062947006153 DIIS 14 -0.336660972641 -77.062947009801 DIIS 15 -0.336660973018 -77.062947010178 DIIS 16 -0.336660973058 -77.062947010218 DIIS 17 -0.336660973026 -77.062947010186 DIIS 18 -0.336660973017 -77.062947010176 DIIS ----------------------------------------------------------- A miracle has come to pass. The CC iterations have converged. @CHECKOUT-I, Total execution time : 0.8400 seconds. in runit xvcc 0 GETMEM: Allocated 24 MB of memory in. Hbar is calculated for a CC2 wave function. @hbarijka: xnorm( 1 ) = 0.899730010930671 @hbarijka: xnorm( 4 ) = 3.62398481635950 Calculation of Hbar completed. @CHECKOUT-I, Total execution time : 0.0900 seconds. in runit xlambda 0 GETMEM: Allocated 24 MB of memory in. EOMEE-CC2 excitation energies will be evaluated. @SETMET-I, Maximum overlap method used for root searches. @PARSEINP-I, Input particle-hole excitations used as initial guesses. @PARSEINP-I, Starting vectors supplied for 1 roots. ----------------------------------------------------------------------- Root Element I J A B Spin Case Weight ----------------------------------------------------------------------- 1 1 4 0 8 0 AA 1.0000 Guess vectors transform as symmetry 2. ----------------------------------------------------------------------- @SETMET-I, VPROP property integrals are used. @SETMET-I, A total of 1 final states will be studied. Summary of active alpha molecular orbitals: ------------------------------------------------------------------------------ Orbital Symm. Eigenvalue ------------------------------------------------------------------------------ 1 1 -11.3090 1.735 0.086 0.032 0.302 0.000 0.000 2 1 -1.0022 1.953 0.941 0.814 -0.244 0.000 0.000 3 1 -0.5857 5.083 1.088 0.562 -1.259 0.000 0.000 4 2 -0.3795 2.110 0.897 2.561 0.178 0.000 0.000 5 3 -11.3078 1.736 0.086 0.032 0.302 0.000 0.000 6 3 -0.7654 5.615 1.231 0.704 -1.421 0.000 0.000 7 3 -0.4161 2.623 2.602 0.898 1.180 0.000 0.000 8 1 0.0257 5.123 3.012 1.008 1.564 0.000 0.000 9 1 0.3357 5.227 8.178 2.084 -0.084 0.000 0.000 10 1 0.4173 12.393 2.399 2.116 -0.587 0.000 0.000 11 1 0.5381 5.829 5.843 2.136 1.955 0.000 0.000 12 1 0.7498 3.833 1.551 3.227 0.123 0.000 0.000 13 1 1.2313 7.184 4.125 0.992 -3.442 0.000 0.000 14 1 1.4661 6.324 2.235 0.803 -1.655 0.000 0.000 15 1 1.7922 3.929 1.767 1.185 -0.803 0.000 0.000 16 1 2.1198 4.618 1.650 0.648 -0.516 0.000 0.000 17 1 2.4121 6.008 2.016 0.398 -2.259 0.000 0.000 18 1 2.9466 4.708 2.034 0.474 -1.094 0.000 0.000 19 1 23.8010 1.789 0.147 0.098 0.285 0.000 0.000 20 2 0.4799 3.211 2.227 6.615 0.202 0.000 0.000 21 2 1.2856 5.078 1.268 1.217 -1.748 0.000 0.000 22 2 1.5716 3.345 1.135 1.131 0.137 0.000 0.000 23 2 2.2136 4.231 1.634 1.203 -1.381 0.000 0.000 24 3 0.2577 16.132 3.328 2.520 0.919 0.000 0.000 25 3 0.3667 9.849 3.950 1.888 -1.535 0.000 0.000 26 3 0.4616 2.281 7.274 2.944 0.020 0.000 0.000 27 3 0.7336 3.374 1.066 0.812 0.164 0.000 0.000 28 3 1.0542 7.242 2.595 2.305 -0.428 0.000 0.000 29 3 1.1684 7.301 3.564 1.291 -1.950 0.000 0.000 30 3 1.4758 5.499 1.821 0.898 -0.931 0.000 0.000 31 3 1.8578 5.721 2.013 0.534 -1.819 0.000 0.000 32 3 2.1109 5.600 2.324 0.900 -1.944 0.000 0.000 33 3 2.5553 4.097 1.127 0.525 0.007 0.000 0.000 34 3 2.8935 5.482 2.053 0.540 -2.193 0.000 0.000 35 3 24.1356 1.830 0.149 0.086 0.303 0.000 0.000 36 4 0.1263 4.770 1.308 3.546 0.535 0.000 0.000 37 4 0.5812 5.819 1.784 5.016 0.790 0.000 0.000 38 4 1.3071 4.300 1.618 1.197 -1.272 0.000 0.000 39 4 1.9025 4.804 1.721 1.377 -1.655 0.000 0.000 40 4 2.3361 3.648 0.753 1.171 0.134 0.000 0.000 ------------------------------------------------------------------------------ @DOEOMEE-I, Excitation energies computed by the EOMEE-CC2/CC2-LR method. @DOEOMEE-I, right-hand eigenvectors will be computed. Beginning symmetry block 2. 1 roots requested. @DOEOMEE-I, Matrix dimension for diagonalization: 11973 ________________________________________________________________________ Subspace Eigenvalue Iteration Dimension (a.u.) (eV) Overlap Residual ________________________________________________________________________ @NEWGES-I, Using user-supplied guess. newges 1 1 0.2091279D+00 0.5690704D+01 .000000D+00 .223217D+00 2 2 0.1412609D+00 0.3843936D+01 .973733D+00 .659232D-01 3 3 0.1393244D+00 0.3791239D+01 .998707D+00 .208545D-01 4 4 0.1390517D+00 0.3783820D+01 .999768D+00 .429338D-02 L-O-C-K-I-N-G O-N R-O-O-T 5 5 0.1390696D+00 0.3784305D+01 .999990D+00 .136472D-02 6 6 0.1390610D+00 0.3784072D+01 .999998D+00 .420352D-03 7 7 0.1390592D+00 0.3784022D+01 .100000D+01 .987727D-04 8 8 0.1390592D+00 0.3784023D+01 .100000D+01 .332275D-04 9 9 0.1390591D+00 0.3784021D+01 .100000D+01 .803098D-05 10 10 0.1390591D+00 0.3784021D+01 .100000D+01 .244499D-05 11 11 0.1390591D+00 0.3784022D+01 .100000D+01 .654451D-06 12 12 0.1390591D+00 0.3784021D+01 .100000D+01 .118410D-06 13 13 0.1390591D+00 0.3784021D+01 .100000D+01 .227718D-07 14 14 0.1390591D+00 0.3784021D+01 .100000D+01 .423986D-08 15 15 0.1390591D+00 0.3784021D+01 .100000D+01 .100041D-08 16 16 0.1390591D+00 0.3784021D+01 .100000D+01 .221015D-09 17 17 0.1390591D+00 0.3784021D+01 .100000D+01 .661455D-10 Converged eigenvalue: 0.139059134682104 a.u. Total EOMEE-CC2 electronic energy -76.923887875494116 a.u. 4 0 8 0 0.6879075820 AA 4 0 11 0 -0.0845732754 AA 7 0 36 0 -0.0608975148 AA 4 0 12 0 0.0286683967 AA 4 0 10 0 0.0230628633 AA 7 4 8 27 0.0217084086 ABAB 4 7 27 8 0.0217084086 ABAB 7 4 8 26 -0.0194948725 ABAB 4 7 26 8 -0.0194948725 ABAB 4 4 36 26 -0.0184663423 ABAB 4 4 26 36 -0.0184663423 ABAB 7 4 8 30 -0.0182871124 ABAB 4 7 30 8 -0.0182871124 ABAB 7 0 37 0 -0.0156246636 AA 4 4 20 11 0.0155587425 ABAB 4 4 11 20 0.0155587425 ABAB 7 4 8 29 0.0153908757 ABAB 4 7 29 8 0.0153908757 ABAB 4 4 22 8 -0.0153357425 ABAB 4 4 8 22 -0.0153357425 ABAB 4 4 36 27 0.0146243006 ABAB 4 4 27 36 0.0146243006 ABAB 6 2 36 8 0.0142913341 ABAB 2 6 8 36 0.0142913341 ABAB 7 4 26 11 0.0135167501 ABAB 4 7 11 26 0.0135167501 ABAB 7 4 8 25 -0.0134075851 ABAB 4 7 25 8 -0.0134075851 ABAB 4 2 12 8 -0.0129839120 ABAB 2 4 8 12 -0.0129839120 ABAB Eigenvector is saved on CCRE_2_1 @RNORM-I, Processing right-hand wavefunction. lenc2ab 11934 18 1 0.1390591D+00 0.3784021D+01 .000000D+00 .336072D-01 19 2 0.1390591D+00 0.3784021D+01 .999677D+00 .184379D-01 20 3 0.1390591D+00 0.3784021D+01 .999988D+00 .631917D-02 21 4 0.1390591D+00 0.3784021D+01 .999998D+00 .172546D-02 22 5 0.1390591D+00 0.3784021D+01 .999998D+00 .367338D-03 23 6 0.1390591D+00 0.3784021D+01 .100000D+01 .152557D-03 24 7 0.1390591D+00 0.3784021D+01 .100000D+01 .300228D-04 25 8 0.1390591D+00 0.3784021D+01 .100000D+01 .766488D-05 26 9 0.1390591D+00 0.3784021D+01 .100000D+01 .277205D-05 27 10 0.1390591D+00 0.3784021D+01 .100000D+01 .642058D-06 28 11 0.1390591D+00 0.3784021D+01 .100000D+01 .864958D-07 29 12 0.1390591D+00 0.3784021D+01 .100000D+01 .207654D-07 30 13 0.1390591D+00 0.3784021D+01 .100000D+01 .504264D-08 31 14 0.1390591D+00 0.3784021D+01 .100000D+01 .106810D-08 32 15 0.1390591D+00 0.3784021D+01 .100000D+01 .237369D-09 33 16 0.1390591D+00 0.3784021D+01 .100000D+01 .712989D-10 Converged eigenvalue: 0.139059134682131 a.u. Total EOMEE-CC2 electronic energy -76.923887875494090 a.u. 4 0 8 0 0.6886160059 AA 4 0 11 0 -0.0725219519 AA 7 0 36 0 -0.0687761485 AA 4 0 12 0 0.0239065526 AA 7 4 8 27 0.0212988842 ABAB 4 7 27 8 0.0212988842 ABAB 7 4 8 26 -0.0203168538 ABAB 4 7 26 8 -0.0203168538 ABAB 4 4 36 26 -0.0199240509 ABAB 4 4 26 36 -0.0199240509 ABAB 4 0 10 0 0.0197323924 AA 7 4 8 30 -0.0178617224 ABAB 4 7 30 8 -0.0178617224 ABAB 7 0 37 0 -0.0168757110 AA 4 4 20 11 0.0164879871 ABAB 4 4 11 20 0.0164879871 ABAB 7 4 8 29 0.0149506396 ABAB 4 7 29 8 0.0149506396 ABAB 6 0 36 0 -0.0147982129 AA 4 4 22 8 -0.0146234004 ABAB 4 4 8 22 -0.0146234004 ABAB 7 4 26 11 0.0144324725 ABAB 4 7 11 26 0.0144324725 ABAB 6 2 36 8 0.0143223534 ABAB 2 6 8 36 0.0143223534 ABAB 7 4 8 25 -0.0137576647 ABAB 4 7 25 8 -0.0137576647 ABAB 4 4 36 27 0.0137414278 ABAB 4 4 27 36 0.0137414278 ABAB 4 2 12 8 -0.0134411820 ABAB Eigenvector is saved on CCLE_2_1 lenc2ab 11934 <0|PSI> = 0.0000000 = 0.9698757 = 0.0301243 1.00000000000000 should be one One-density contributions to E = 0.468739540654632 Sum of reference state and one-density contributions to E = -76.2575464965050 @CALCXI-I, Norm of xi amplitudes: 1.3891723976. @CLCZETA2-I, Using DIIS algorithm to solve ZETA equations. Convergence criterion : .10000D-09. Maximum subspace dimension : 5. Maximum number of iterations : 50. ----------------------------------------------------------------------- R E S I D U A L ----------------------------------------------------------------------- Subspace Current DIIS Iteration Dimension Iterate Extrapolant ----------------------------------------------------------------------- RMS Max RMS Max ----------------------------------------------------------------------- 1 1 0.4527165E-010.9600473E-02 0.4527165E-010.9600473E-02 2 2 0.1502916E-010.2598070E-02 0.1482922E-010.2537917E-02 3 3 0.5659993E-020.1172289E-02 0.3042697E-020.8844312E-03 4 4 0.1864773E-020.5067703E-03 0.1168107E-020.2373454E-03 5 5 0.5389190E-030.1554611E-03 0.2736988E-030.1148203E-03 6 5 0.1711277E-030.2461017E-04 0.1142217E-030.2634083E-04 7 5 0.6127993E-040.1414388E-04 0.2404824E-040.1007183E-04 8 5 0.1696733E-040.3039714E-05 0.1121225E-040.3028602E-05 9 5 0.6900655E-050.1378746E-05 0.2385457E-050.8746751E-06 10 5 0.1601616E-050.3715438E-06 0.9639806E-060.1565055E-06 11 5 0.4269207E-060.8579362E-07 0.2017774E-060.5174436E-07 12 5 0.9872388E-070.1707877E-07 0.5708446E-070.1127882E-07 13 5 0.2841890E-070.3497330E-08 0.1714282E-070.1983301E-08 14 5 0.7628788E-080.9938455E-09 0.2918433E-080.8611110E-09 15 5 0.1421240E-080.2147212E-09 0.9797242E-090.1362708E-09 16 5 0.4659617E-090.7719591E-10 0.2640578E-090.4500155E-10 @CLCZETA2-I, Zeta equations have converged. Most recent DIIS extrapolant used as solution vector. ----------------------------------------------------------------------- norm of zeta amplitudes 0.210409603236478 One-density contributions to E = 0.676404784062569 Sum of reference state and one-density contributions to E = -76.0498812530971 ------------------------------------------------------------------------ Excited state properties ------------------------------------------------------------------------ Dipole moment 0.000000000000 0.000000000000 0.000000000000 Second moment of charge distribution : XX : 43.894176 YY : 15.063097 ZZ : 9.247087 XY : 0.000000 YZ : 0.000000 YZ : 0.000000 Spherical average : 22.734787 ------------------------------------------------------------------------ Response Excited state properties ------------------------------------------------------------------------ Dipole moment 0.000000000000 0.000000000000 0.000000000000 Second moment of charge distribution : XX : 43.831079 YY : 14.974046 ZZ : 9.166701 XY : 0.000000 YZ : 0.000000 YZ : 0.000000 Spherical average : 22.657275 Total one-electron energy 0.6764047841 a.u. in tpdaibj out of tpdaibj @CHECKOUT-I, Total execution time : 1.0600 seconds. in runit xvee 0 GETMEM: Allocated 24 MB of memory in. EOM-CC2 density and intermediates are calculated. The iterative expansion of D(ai) converged after 13 iterations. ---------------------------------------------------------------------- Natural orbital occupation numbers ---------------------------------------------------------------------- 1.99951 1.99950 1.97920 1.97178 1.96049 1.93622 0.99646 0.98428 0.03752 0.02476 0.01674 0.01594 0.01300 0.01014 0.00767 0.00742 0.00619 0.00511 0.00454 0.00362 0.00343 0.00248 0.00242 0.00179 0.00178 0.00120 0.00105 0.00103 0.00064 0.00061 0.00058 0.00053 0.00051 0.00048 0.00041 0.00031 0.00028 0.00016 0.00015 0.00009 Trace of density matrix : 14.0000000000. ---------------------------------------------------------------------- Density calculation successfully completed. @CHECKOUT-I, Total execution time : 0.1500 seconds. in runit xdens 0 GETMEM: Allocated 24 MB of memory in. CC2 MO gammas will be sorted to Mulliken order. @CHECKOUT-I, Total execution time : 0.0500 seconds. in runit xanti 0 GETMEM: Allocated 24 MB of memory in. CC2 MO gammas will be transformed to the AO basis. @CHECKOUT-I, Total execution time : 0.0400 seconds. in runit xbcktrn 0 GETMEM: Allocated 24 MB of memory in. One- and two-electron integral derivatives are calculated for RHF-CC/MBPT gradients and dipole moments. Spherical gaussians are used. 2 types of atoms 2 symmetry operations Reflection in the XY-plane Rotation about the Z-axis 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 1 CGTO's of s type 1 CGTO's of p type 1 CGTO's of d type Atomic type number 2 -------------------- 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 coordinates ------------------------------------ 0 1 2 3 C #1 x 1 0 7 0 C #1 y 2 0 8 0 C #1 z 0 5 0 11 H #2 x 3 0 9 0 H #2 y 4 0 10 0 H #2 z 0 6 0 12 Cartesian Coordinates --------------------- Total number of coordinates: 12 1 C #1 1 x 1.3050182824 2 y 0.2313827603 3 z 0.0000000000 4 C #1 2 x -1.3050182824 5 y -0.2313827603 6 z 0.0000000000 7 H #2 1 x 2.6635442405 8 y -1.3498446286 9 z 0.0000000000 10 H #2 2 x -2.6635442405 11 y 1.3498446286 12 z 0.0000000000 Symmetry Coordinates -------------------- Number of coordinates in each symmetry: 4 2 4 2 Symmetry 1 1 C #1 x 1 - 4 2 C #1 y 2 - 5 3 H #2 x 7 - 10 4 H #2 y 8 - 11 Symmetry 2 5 C #1 z 3 + 6 6 H #2 z 9 + 12 Symmetry 3 7 C #1 x 1 + 4 8 C #1 y 2 + 5 9 H #2 x 7 + 10 10 H #2 y 8 + 11 Symmetry 4 11 C #1 z 3 - 6 12 H #2 z 9 - 12 Symmmetry Orbitals ------------------ Number of orbitals in each symmetry: 16 5 16 5 Symmetry 1 1 C #1 s 1 + 2 2 C #1 s 3 + 4 3 C #1 s 5 + 6 4 C #1 s 7 + 8 5 C #1 x 9 - 10 6 C #1 x 11 - 12 7 C #1 y 13 - 14 8 C #1 y 15 - 16 9 C #1 xx 21 + 22 10 C #1 xy 23 + 24 11 C #1 yy 27 + 28 12 C #1 zz 31 + 32 13 H #2 s 33 + 34 14 H #2 s 35 + 36 15 H #2 x 37 - 38 16 H #2 y 39 - 40 Symmetry 2 17 C #1 z 17 + 18 18 C #1 z 19 + 20 19 C #1 xz 25 - 26 20 C #1 yz 29 - 30 21 H #2 z 41 + 42 Symmetry 3 22 C #1 s 1 - 2 23 C #1 s 3 - 4 24 C #1 s 5 - 6 25 C #1 s 7 - 8 26 C #1 x 9 + 10 27 C #1 x 11 + 12 28 C #1 y 13 + 14 29 C #1 y 15 + 16 30 C #1 xx 21 - 22 31 C #1 xy 23 - 24 32 C #1 yy 27 - 28 33 C #1 zz 31 - 32 34 H #2 s 33 - 34 35 H #2 s 35 - 36 36 H #2 x 37 + 38 37 H #2 y 39 + 40 Symmetry 4 38 C #1 z 17 - 18 39 C #1 z 19 - 20 40 C #1 xz 25 + 26 41 C #1 yz 29 + 30 42 H #2 z 41 - 42 Translational redundant coordinates are : ----------------------------------------- perturbation 1 in 3 (x-translation) perturbation number: 7 perturbation 2 in 3 (y-translation) perturbation number: 8 perturbation 1 in 2 (z-translation) perturbation number: 5 relation for x-direction : 1 = - ( 3 ) relation for y-direction : 2 = - ( 4 ) relation for z-direction : 1 = - ( 2 ) 4 2 4 2 Translational invariance is used. Nuclear repulsion gradient -------------------------- C #1 x -8.9696163308 C #1 y -3.6918441967 H #2 x -2.5288412436 H #2 y 2.3112258707 C #1 1 -4.4848081654 -1.8459220984 0.0000000000 C #1 2 4.4848081654 1.8459220984 0.0000000000 H #2 1 -1.2644206218 1.1556129353 0.0000000000 H #2 2 1.2644206218 -1.1556129353 0.0000000000 Kinetic energy integral gradient -------------------------------- C #1 x -0.7641738371 C #1 y -0.8468429005 H #2 x -0.5597016784 H #2 y 0.6118861292 C #1 1 -0.3820869185 -0.4234214502 0.0000000000 C #1 2 0.3820869185 0.4234214502 0.0000000000 H #2 1 -0.2798508392 0.3059430646 0.0000000000 H #2 2 0.2798508392 -0.3059430646 0.0000000000 Nuclear attraction integral gradient ------------------------------------ C #1 x 20.2793073314 C #1 y 10.4510384271 H #2 x 6.6814032784 H #2 y -6.5608488591 C #1 1 10.1396536657 5.2255192135 0.0000000000 C #1 2 -10.1396536657 -5.2255192135 0.0000000000 H #2 1 3.3407016392 -3.2804244296 0.0000000000 H #2 2 -3.3407016392 3.2804244296 0.0000000000 Reorthonormalization gradient ----------------------------- C #1 x -0.3336800874 C #1 y -0.5349545138 H #2 x -0.2930122202 H #2 y 0.3631659322 C #1 1 -0.1668400437 -0.2674772569 0.0000000000 C #1 2 0.1668400437 0.2674772569 0.0000000000 H #2 1 -0.1465061101 0.1815829661 0.0000000000 H #2 2 0.1465061101 -0.1815829661 0.0000000000 Electronic contributions to dipole moment ----------------------------------------- All components zero by symmetry Conversion factor used: 1 Debye = 2.54177000 a.u. Evaluation of 1e integral derivatives required 0.03 seconds. Sort of Gammas required for CC/MBPT gradients. Sort performed in core. Sort of Gammas required 0.02 seconds. Two-electron integral gradient ------------------------------ C #1 x -10.2118394475 C #1 y -5.3773974944 H #2 x -3.2998485277 H #2 y 3.2745712517 C #1 1 -5.1059197237 -2.6886987472 0.0000000000 C #1 2 5.1059197237 2.6886987472 0.0000000000 H #2 1 -1.6499242639 1.6372856259 0.0000000000 H #2 2 1.6499242639 -1.6372856259 0.0000000000 Evaluation of 2e integral derivatives required 0.63 seconds. Molecular gradient ------------------ C #1 x -0.0000023714 C #1 y -0.0000006784 H #2 x -0.0000003915 H #2 y 0.0000003248 C #1 1 -0.0000011857 -0.0000003392 0.0000000000 C #1 2 0.0000011857 0.0000003392 0.0000000000 H #2 1 -0.0000001957 0.0000001624 0.0000000000 H #2 2 0.0000001957 -0.0000001624 0.0000000000 Molecular gradient norm 0.252E-05 Total dipole moment ------------------- All components zero by symmetry Conversion factor used: 1 Debye = 2.54177000 a.u. cpu in psphcrt 1.99999883770943D-002 cpu in intexp 6.00000396370888D-002 cpu in dfock 0.00000000000000D+000 cpu in drsym2 0.00000000000000D+000 cpu in dplunk 0.00000000000000D+000 @CHECKOUT-I, Total execution time : 0.6600 seconds. in runit xvdint 0 @GTFLGS-W, Keyword ZETA_CONV not known and is ignored. JODA beginning optimization cycle # 9. Retrieving information from last optimization cycle. Internal coordinate forces and energy gradients (atomic units): R dV/dR R dV/dR R dV/dR [RCC ] 2.65074 -0.0000014 [RCH ] 2.08468 -0.0000003 [A ] 2.10511 -0.0000001 [RCH ] 2.08468 -0.0000003 [A ] 2.10511 -0.0000001 [D180 ] 3.14159 0.0000000 Hessian from cycle 8 read. BFGS update using last two gradients and previous step. Optimization cycle 9. Updating structure with Newton-Raphson step. @EFOL-I, Current internal coordinate Hessian written to FCMINT. There are 3 independent internal coordinates which will be optimized. Hessian matrix in totally symmetric symmetry coordinates: RCC RCH A RCC 0.459915 0.013688 0.063744 RCH 0.013688 0.383002 0.020953 A 0.063744 0.020953 0.167591 The eigenvectors of the Hessian matrix: 1 2 3 RCC 0.199403 0.199401 0.959415 RCH 0.077101 -0.979235 0.187496 A -0.976880 -0.036585 0.210636 The eigenvalues of the Hessian matrix: 0.15293 0.38100 0.47658 Gradients along Hessian eigenvectors: 0.00000 0.00000 0.00000 There are 0 negative eigenvalues. Summary of Optimization Cycle: The maximum unscaled step is: 0.00000. Scale factor set to: 1.00000. Forces are in hartree/bohr and hartree/radian. Parameter values are in Angstroms and degrees. -------------------------------------------------------------------------- Parameter dV/dR Step Rold Rnew -------------------------------------------------------------------------- RCC -0.0000013911 0.0000016257 1.4027129273 1.4027145530 RCH -0.0000002507 0.0000003160 1.1031626490 1.1031629651 A -0.0000000889 -0.0000212217 120.6136363704 120.6136151487 -------------------------------------------------------------------------- Minimum force: 0.000000089 / RMS force: 0.000000818 Updating structure... Rotational constants (in cm-1): 1.0011359475 1.0910921384 12.1429281360 Rotational constants (in MHz): 30013.3048540680 32710.1239909144 364035.8783205999 ---------------------------------------------------------------- Z-matrix Atomic Coordinates (in bohr) Symbol Number X Y Z ---------------------------------------------------------------- C 6 1.30501984 0.23138278 0.00000000 C 6 -1.30501984 -0.23138278 0.00000000 H 1 2.66354530 -1.34984582 0.00000000 H 1 -2.66354530 1.34984582 0.00000000 ---------------------------------------------------------------- Interatomic distance matrix (Angstroms) C C H H [ 1] [ 2] [ 3] [ 4] C [ 1] 0.00000 C [ 2] 1.40271 0.00000 H [ 3] 1.10316 2.18188 0.00000 H [ 4] 2.18188 1.10316 3.16031 0.00000 Rotational constants (in cm-1): 12.1429281360 1.0910921384 1.0011359475 Rotational constants (in MHz): 364035.8783205997 32710.1239909144 30013.3048540680 @GTFLGS-W, Keyword ZETA_CONV not known and is ignored. There are 40 basis functions. in runit xjoda 0 Serial version of molecule started ------------------------------------------------------------------- input from MOL file ------------------------------------------------------------------- INTGRL 1 0 1 0 0 0 0 0 0 *** ACES2 Program System (Release V0.1) *** Acetylene, CCSD/DZP excited-state geometry optimization 2 2 Z XY 0.10E-08 0 0 9999.00 3.00 6.00000000 1 3 1 1 1 C #1 1.305019838787 0.231382780974 0.000000000000 9 4 4232.6098633000 0.0020290000 0.0000000000 0.000000000 0.0000000000 634.8820190000 0.0155350000 0.0000000000 0.000000000 0.0000000000 146.0970001000 0.0754110000 0.0000000000 0.000000000 0.0000000000 42.4973984000 0.2571210000 0.0000000000 0.000000000 0.0000000000 14.1892004000 0.5965550000 0.0000000000 0.000000000 0.0000000000 1.9665999000 0.2425170000 0.0000000000 0.000000000 0.0000000000 5.1476998000 0.0000000000 1.0000000000 0.000000000 0.0000000000 0.4962000000 0.0000000000 0.0000000000 1.000000000 0.0000000000 0.1533000000 0.0000000000 0.0000000000 0.000000000 1.0000000000 5 2 18.1557007000 0.0185340000 0.0000000000 3.9863999000 0.1154420000 0.0000000000 1.1429000000 0.3862060000 0.0000000000 0.3594000000 0.6400890000 0.0000000000 0.1146000000 0.0000000000 1.0000000000 1 1 0.6540000000 1.0000000000 1.00000000 1 2 1 1 H #2 2.663545300564 -1.349845821824 0.000000000000 4 2 19.2406000000 0.0328280000 0.0000000000 2.8992000000 0.2312080000 0.0000000000 0.6534000000 0.8172380000 0.0000000000 0.1776000000 0.0000000000 1.0000000000 1 1 0.7000000000 1.0000000000 FINISH ------------------------------------------------------------------- One- and two-electron integrals over symmetry-adapted AOs are calculated. Spherical harmonics are used. Integrals less than 0.10E-13 are neglected. Nuclear repulsion energy : 22.4151992811 a.u. required memory for a1 array 4030356 words required memory for a2 array 2092470 words GETMEM: Allocated 30 MB of memory in. @MOLECU-I, One electron integrals required 0.02000 seconds. @TWOEL-I, 14760 integrals of symmetry type I I I I @TWOEL-I, 37150 integrals of symmetry type I J I J @TWOEL-I, 21825 integrals of symmetry type I I J J @TWOEL-I, 16875 integrals of symmetry type I J K L @TWOEL-I, Total number of 2-e integrals 90610. @MOLECU-I, Two electron integrals required 0.31000 seconds. @CHECKOUT-I, Total execution time : 0.3300 seconds. in runit xvmol 0 GETMEM: Allocated 24 MB of memory in. @CHECKOUT-I, Total execution time : 0.0200 seconds. in runit xvmol2ja 0 scf called There are 40 functions in the AO basis. There are 4 irreducible representations. Irrep # of functions 1 15 2 5 3 15 4 5 Parameters for SCF calculation: SCF reference function: RHF Maximum number of iterations: 150 Full symmetry point group: C2h Computational point group: C2h Initial density matrix: MOREAD SCF convergence tolerance: 10**(-10) DIIS convergence acceleration: ON Latest start for DIIS: 8 DIIS order: 6 Alpha population by irrep: 3 1 3 0 Beta population by irrep: 3 1 3 0 Memory information: 123813 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. norm,i 1 2.00011924096483 norm,i 2 2.00000002797642 norm,i 3 2.34989669747353 norm,i 4 3.16715491608704 norm,i 5 2.66362412374619 norm,i 6 1.70675292167206 norm,i 7 1.69008109915692 norm,i 8 0.695678359663882 norm,i 9 26.9616948036651 norm,i 10 1.40279673785475 norm,i 11 8.85212872105925 norm,i 12 2.00001162432457 norm,i 13 2.08424601789106 norm,i 14 2.00014298800277 norm,i 15 2.00003109079551 norm,i 16 1.99988075903517 norm,i 17 1.02988774962855 norm,i 18 3.30432164033612 norm,i 19 2.59720326214525 norm,i 20 -1.29458572611868 norm,i 21 -0.159009178371741 norm,i 22 -8.42027771008259D-003 norm,i 23 2.34989669747353 norm,i 24 -2.23469157544115D-002 norm,i 25 1.70675292167206 norm,i 26 -0.929017416996762 norm,i 27 -1.58321715094112D-002 norm,i 28 -9.45142352899273D-002 norm,i 29 0.147972114328531 norm,i 30 -0.266474523169513 norm,i 31 0.152880468866543 norm,i 32 8.42027771008259D-003 norm,i 33 0.00000000000000D+000 norm,i 34 0.00000000000000D+000 norm,i 35 0.00000000000000D+000 norm,i 36 0.00000000000000D+000 norm,i 37 0.00000000000000D+000 norm,i 38 0.00000000000000D+000 norm,i 39 0.00000000000000D+000 norm,i 40 0.00000000000000D+000 -------------------------------------------------------------------- Iteration Total Energy Largest Density Difference -------------------------------------------------------------------- processed 14760 ao basis integrals from 25 buffers. processed 21825 ao basis integrals from 37 buffers. processed 37150 ao basis integrals from 62 buffers. 0 -76.7262836910 0.0000000000D+00 current occupation vector 3 1 3 0 3 1 3 0 processed 14760 ao basis integrals from 25 buffers. processed 21825 ao basis integrals from 37 buffers. processed 37150 ao basis integrals from 62 buffers. 1 -76.7262854245 0.2876216922D-06 largest error matrix element: 0.3872616625D-06 norm of error vector: 0.1339389208D-05 current occupation vector 3 1 3 0 3 1 3 0 processed 14760 ao basis integrals from 25 buffers. processed 21825 ao basis integrals from 37 buffers. processed 37150 ao basis integrals from 62 buffers. 2 -76.7262854245 0.2771511057D-06 largest error matrix element: -0.1210196684D-06 norm of error vector: 0.5528584504D-06 current occupation vector 3 1 3 0 3 1 3 0 processed 14760 ao basis integrals from 25 buffers. processed 21825 ao basis integrals from 37 buffers. processed 37150 ao basis integrals from 62 buffers. 3 -76.7262854245 0.8012606159D-07 largest error matrix element: 0.8115288704D-07 norm of error vector: 0.1951557839D-06 current occupation vector 3 1 3 0 3 1 3 0 processed 14760 ao basis integrals from 25 buffers. processed 21825 ao basis integrals from 37 buffers. processed 37150 ao basis integrals from 62 buffers. 4 -76.7262854245 0.6160571531D-07 largest error matrix element: -0.2529293692D-07 norm of error vector: 0.5733396998D-07 current occupation vector 3 1 3 0 3 1 3 0 sum over diagonal and offdiagdiagonal of C(T)*S*C for irrep 1 4.66293670342566D-015 -8.31189352912750D-015 reorthoganalization of MOs is carried out sum over diagonal and offdiagdiagonal of C(T)*S*C for irrep 1 1.11022302462516D-016 -1.27789108319108D-015 sum over diagonal and offdiagdiagonal of C(T)*S*C for irrep 2 -9.99200722162641D-016 -3.55636206146256D-016 reorthoganalization of MOs is carried out sum over diagonal and offdiagdiagonal of C(T)*S*C for irrep 2 2.22044604925031D-016 -7.86703025586113D-017 sum over diagonal and offdiagdiagonal of C(T)*S*C for irrep 3 2.93098878501041D-014 4.30926989286710D-014 reorthoganalization of MOs is carried out sum over diagonal and offdiagdiagonal of C(T)*S*C for irrep 3 -1.11022302462516D-015 -5.66217872164980D-016 sum over diagonal and offdiagdiagonal of C(T)*S*C for irrep 4 3.33066907387547D-016 3.11155859107973D-015 reorthoganalization of MOs is carried out sum over diagonal and offdiagdiagonal of C(T)*S*C for irrep 4 3.33066907387547D-016 1.43806011236834D-016 processed 14760 ao basis integrals from 25 buffers. processed 21825 ao basis integrals from 37 buffers. processed 37150 ao basis integrals from 62 buffers. 5 -76.7262854245 0.2986178865D-07 largest error matrix element: -0.3104943204D-08 norm of error vector: 0.9805948821D-08 current occupation vector 3 1 3 0 3 1 3 0 processed 14760 ao basis integrals from 25 buffers. processed 21825 ao basis integrals from 37 buffers. processed 37150 ao basis integrals from 62 buffers. 6 -76.7262854245 0.3226527490D-08 largest error matrix element: -0.2715369803D-09 norm of error vector: 0.1278874416D-08 current occupation vector 3 1 3 0 3 1 3 0 processed 14760 ao basis integrals from 25 buffers. processed 21825 ao basis integrals from 37 buffers. processed 37150 ao basis integrals from 62 buffers. 7 -76.7262854245 0.1396480293D-08 largest error matrix element: -0.4142370620D-10 norm of error vector: 0.1902086558D-09 current occupation vector 3 1 3 0 3 1 3 0 processed 14760 ao basis integrals from 25 buffers. processed 21825 ao basis integrals from 37 buffers. processed 37150 ao basis integrals from 62 buffers. 8 -76.7262854245 0.1430843499D-09 largest error matrix element: 0.5592635599D-11 norm of error vector: 0.2289522088D-10 current occupation vector 3 1 3 0 3 1 3 0 SCF has converged. processed 14760 ao basis integrals from 25 buffers. processed 21825 ao basis integrals from 37 buffers. processed 37150 ao basis integrals from 62 buffers. E(SCF)= -76.7262854245 0.6449729639D-11 Eigenvector printing suppressed. @PUTMOS-I, Writing converged MOs to NEWMOS. @PUTMOS-I, Symmetry 1 Full 3 Partial 3 @PUTMOS-I, Symmetry 2 Full 1 Partial 1 @PUTMOS-I, Symmetry 3 Full 3 Partial 3 @PUTMOS-I, Symmetry 4 Full 1 Partial 1 @PUTMOS-I, NEWMOS already exists and will be deleted. @PRJDEN-I, Analyzing reference function density. Trace of projected alpha density matrix = 1.000000000 Alpha part of wavefunction is symmetric. ORBITAL EIGENVALUES (ALPHA) (1H = 27.2116080 eV) MO # E(hartree) E(eV) FULLSYM COMPSYM ---- -------------------- -------------------- ------- --------- 1 1 -11.3089921432 -307.7358610766 Ag Ag (1) 2 21 -11.3077906276 -307.7031659053 Bu Bu (3) 3 2 -1.0022465406 -27.2727399821 Ag Ag (1) 4 22 -0.7654370909 -20.8287740650 Bu Bu (3) 5 3 -0.5856791402 -15.9372711768 Ag Ag (1) 6 23 -0.4160777618 -11.3221449524 Bu Bu (3) 7 16 -0.3795339954 -10.3277303058 Au Au (2) +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ 8 4 0.0256540080 0.6980868100 Ag Ag (1) 9 36 0.1262901859 3.4365590318 Bg Bg (4) 10 24 0.2576856014 7.0120395722 Bu Bu (3) 11 5 0.3357441346 9.1361377782 Ag Ag (1) 12 25 0.3666656425 9.9775617299 Bu Bu (3) 13 6 0.4172950603 11.3552696026 Ag Ag (1) 14 26 0.4615759035 12.5602225490 Bu Bu (3) 15 17 0.4798835638 13.0584034240 Au Au (2) 16 7 0.5380916844 14.6423399846 Ag Ag (1) 17 37 0.5812219733 15.8159844986 Bg Bg (4) 18 27 0.7336224377 19.9630461943 Bu Bu (3) 19 8 0.7498007595 20.4032843449 Ag Ag (1) 20 28 1.0542023831 28.6865420005 Bu Bu (3) 21 29 1.1683825042 31.7935666990 Bu Bu (3) 22 9 1.2313379911 33.5066867304 Ag Ag (1) 23 18 1.2856219903 34.9838416364 Au Au (2) 24 38 1.3070922737 35.5680825727 Bg Bg (4) 25 10 1.4661463058 39.8961985438 Ag Ag (1) 26 30 1.4758269295 40.1596238817 Bu Bu (3) 27 19 1.5715606836 42.7646932710 Au Au (2) 28 11 1.7922214743 48.7692282091 Ag Ag (1) 29 31 1.8577687114 50.5528739303 Bu Bu (3) 30 39 1.9024618541 51.7690462095 Bg Bg (4) 31 32 2.1109305201 57.4418138290 Bu Bu (3) 32 12 2.1198131795 57.6835252749 Ag Ag (1) 33 20 2.2135643408 60.2346451251 Au Au (2) 34 40 2.3361195703 63.5695699887 Bg Bg (4) 35 13 2.4121357753 65.6380931598 Ag Ag (1) 36 33 2.5553336779 69.5347383523 Bu Bu (3) 37 34 2.8934985057 78.7367470844 Bu Bu (3) 38 14 2.9465956306 80.1816052343 Ag Ag (1) 39 15 23.8009588419 647.6623620296 Ag Ag (1) 40 35 24.1355532975 656.7672151947 Bu Bu (3) VSCF finished. @CHECKOUT-I, Total execution time : 0.0600 seconds. in runit xvscf 0 scf called here for findif GETMEM: Allocated 24 MB of memory in. Full RHF integral transformation Transformation of IIII integrals : 1 pass through the AO integral file was required. 14760 AO integrals were read. 14760 MO integrals were written to HF2. Transformation of IIJJ integrals : 1 pass through the AO integral file was required. 21825 AO integrals were read. 21825 MO integrals were written to HF2. Transformation of IJIJ integrals : 1 pass through the AO integral file was required. 37150 AO integrals were read. 37150 MO integrals were written to HF2. Transformation of IJKL integrals : 1 pass through the AO integral file was required. 16875 AO integrals were read. 16875 MO integrals were written to HF2. Summary of active molecular orbitals: ------------------------------------------------------------------------ Index Eigenvalue Symmetry Index Eigenvalue Symmetry ------------------------------------------------------------------------ 1 -11.3089921 1 21 1.2856220 2 2 -1.0022465 1 22 1.5715607 2 3 -0.5856791 1 23 2.2135643 2 4 -0.3795340 2 24 0.2576856 3 5 -11.3077906 3 25 0.3666656 3 6 -0.7654371 3 26 0.4615759 3 7 -0.4160778 3 27 0.7336224 3 8 0.0256540 1 28 1.0542024 3 9 0.3357441 1 29 1.1683825 3 10 0.4172951 1 30 1.4758269 3 11 0.5380917 1 31 1.8577687 3 12 0.7498008 1 32 2.1109305 3 13 1.2313380 1 33 2.5553337 3 14 1.4661463 1 34 2.8934985 3 15 1.7922215 1 35 24.1355533 3 16 2.1198132 1 36 0.1262902 4 17 2.4121358 1 37 0.5812220 4 18 2.9465956 1 38 1.3070923 4 19 23.8009588 1 39 1.9024619 4 20 0.4798836 2 40 2.3361196 4 ------------------------------------------------------------------------ @CHECKOUT-I, Total execution time : 0.0700 seconds. in runit xvtran 0 GETMEM: Allocated 24 MB of memory in. @GMOIAA-I, Processing MO integrals for spin case AA. @GMOIAA-I, Generation of integral list completed. TYPE NUMBER ---- -------- PPPP 41773 PPPH 34808 PPHH 7489 PHPH 4477 PHHH 1915 HHHH 148 TOTAL 90610 @FORMT2-I, Second-order MBPT correlation energies: ---------------------------------------------- E(SCF) = -76.726285424532 a.u. E2(AA) = -0.036523025460 a.u. E2(AB) = -0.253277655662 a.u. E2(TOT) = -0.326323706582 a.u. Total MBPT(2) energy = -77.052609131114 a.u. ---------------------------------------------- Largest T2 amplitudes for spin case AB: _ _ _ _ _ _ i j a b i j a b i j a b ----------------------------------------------------------------------------- [ 7 7 8 8]-0.13697 [ 4 4 36 36]-0.09872 [ 7 4 8 36]-0.08986 [ 4 7 36 8]-0.08986 [ 4 4 37 36]-0.04072 [ 4 4 36 37]-0.04072 [ 7 3 8 27]-0.03658 [ 3 7 27 8]-0.03658 [ 7 7 11 8] 0.03599 [ 7 7 8 11] 0.03599 [ 7 4 8 37]-0.03536 [ 4 7 37 8]-0.03536 [ 4 3 36 27]-0.03265 [ 3 4 27 36]-0.03265 [ 4 4 20 20]-0.03213 ----------------------------------------------------------------------------- Norm of T2AB vector ( 14747 symmetry allowed elements): 0.3490781310. ----------------------------------------------------------------------------- @CHECKOUT-I, Total execution time : 0.0400 seconds. in runit xintprc 0 GETMEM: Allocated 24 MB of memory in. Property integrals will be calculated. -------------------------------------------------------------- Property evaluated at Property type X Y Z -------------------------------------------------------------- Dipole moment ---- ---- ---- Quadrupole moment ---- ---- ---- Octopole moment ---- ---- ---- Relativisitic corr. ---- ---- ---- Second moment 0.0000000 0.0000000 0.0000000 Electron density 1.3050198 0.2313828 0.0000000 Electron density -1.3050198 -0.2313828 0.0000000 Electron density 2.6635453 -1.3498458 0.0000000 Electron density -2.6635453 1.3498458 0.0000000 Field gradient 1.3050198 0.2313828 0.0000000 Field gradient -1.3050198 -0.2313828 0.0000000 Field gradient 2.6635453 -1.3498458 0.0000000 Field gradient -2.6635453 1.3498458 0.0000000 Potential 1.3050198 0.2313828 0.0000000 Potential -1.3050198 -0.2313828 0.0000000 Potential 2.6635453 -1.3498458 0.0000000 Potential -2.6635453 1.3498458 0.0000000 -------------------------------------------------------------- @CHECKOUT-I, Total execution time : 0.2300 seconds. in runit xvprop 0 GETMEM: Allocated 24 MB of memory in. CC2 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 ----------------------------------------------------------------------------- [ 7 7 8 8]-0.13697 [ 4 4 36 36]-0.09872 [ 7 4 8 36]-0.08986 [ 4 7 36 8]-0.08986 [ 4 4 37 36]-0.04072 [ 4 4 36 37]-0.04072 [ 7 3 8 27]-0.03658 [ 3 7 27 8]-0.03658 [ 7 7 11 8] 0.03599 [ 7 7 8 11] 0.03599 [ 7 4 8 37]-0.03536 [ 4 7 37 8]-0.03536 [ 4 3 36 27]-0.03265 [ 3 4 27 36]-0.03265 [ 4 4 20 20]-0.03213 ----------------------------------------------------------------------------- Norm of T2AB vector ( 14747 symmetry allowed elements): 0.3490781310. ----------------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0365230 a.u. The AB contribution to the correlation energy is: -0.2532777 a.u. The total correlation energy is -0.326323706582 a.u. W(mnij) AB contribution = 0.0000000000 a.u. W(abef) AB contribution = 0.0000000000 a.u. W(mbej) AB contribution = 0.0000000000 a.u. After 1 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0007707572 0.0307249191 4 20 T2 AA 0.0000000000 0.0000000000 7 3 27 8 T2 AB 0.0000000000 0.0000000000 1 1 8 8 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0365091 a.u. The AB contribution to the correlation energy is: -0.2530357 a.u. The total correlation energy is -0.326053881485 a.u. Convergence information after 1 iterations: Largest element of residual vector : 0.30724919E-01. Largest element of DIIS residual : 0.30724919E-01. W(mnij) AB contribution = 0.0000053191 a.u. W(abef) AB contribution = 0.0000042014 a.u. W(mbej) AB contribution = 0.0001257906 a.u. After 2 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0001514017-0.0053114528 2 8 T2 AA 0.0000023626 0.0035245978 7 4 36 8 T2 AB 0.0000013233-0.0087741205 7 7 8 8 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0375397 a.u. The AB contribution to the correlation energy is: -0.2586433 a.u. The total correlation energy is -0.333722756741 a.u. Convergence information after 2 iterations: Largest element of residual vector : -0.87741205E-02. Largest element of DIIS residual : -0.89115371E-02. W(mnij) AB contribution = 0.0000101377 a.u. W(abef) AB contribution = 0.0000080651 a.u. W(mbej) AB contribution = 0.0001650113 a.u. After 3 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0001219291-0.0047309728 2 8 T2 AA 0.0000003769 0.0005395150 7 4 36 8 T2 AB 0.0000002185-0.0016143288 7 7 8 8 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0377144 a.u. The AB contribution to the correlation energy is: -0.2594886 a.u. The total correlation energy is -0.334917353562 a.u. Convergence information after 3 iterations: Largest element of residual vector : -0.47309728E-02. Largest element of DIIS residual : -0.22586483E-02. W(mnij) AB contribution = 0.0000216087 a.u. W(abef) AB contribution = 0.0000171091 a.u. W(mbej) AB contribution = 0.0002392628 a.u. After 4 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000221025-0.0013403674 3 8 T2 AA 0.0000000927-0.0000665503 6 4 36 8 T2 AB 0.0000000554-0.0002489193 7 7 8 8 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0379464 a.u. The AB contribution to the correlation energy is: -0.2606811 a.u. The total correlation energy is -0.336573949528 a.u. Convergence information after 4 iterations: Largest element of residual vector : -0.13403674E-02. Largest element of DIIS residual : -0.92533402E-03. W(mnij) AB contribution = 0.0000230554 a.u. W(abef) AB contribution = 0.0000182116 a.u. W(mbej) AB contribution = 0.0002484032 a.u. After 5 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000084861-0.0005788298 3 8 T2 AA 0.0000000394-0.0000543503 6 4 36 8 T2 AB 0.0000000193 0.0000708282 7 6 8 8 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0379603 a.u. The AB contribution to the correlation energy is: -0.2607263 a.u. The total correlation energy is -0.336646943019 a.u. Convergence information after 5 iterations: Largest element of residual vector : -0.57882980E-03. Largest element of DIIS residual : -0.33000793E-03. Largest T1 amplitudes for spin case AA: i a i a i a ----------------------------------------------------------------------------- [ 4 20 ] 0.03986 [ 2 8 ]-0.03537 [ 7 26 ] 0.03531 [ 7 27 ]-0.03270 [ 3 8 ]-0.02555 [ 4 22 ] 0.01472 [ 7 30 ] 0.01359 [ 7 29 ]-0.01303 [ 4 21 ] 0.01184 [ 3 11 ] 0.01084 [ 3 9 ] 0.00800 [ 2 11 ] 0.00750 [ 6 27 ] 0.00652 [ 3 16 ] 0.00625 [ 7 25 ] 0.00495 ----------------------------------------------------------------------------- Norm of T1AA vector ( 76 symmetry allowed elements): 0.0839592695. ----------------------------------------------------------------------------- Largest T2 amplitudes for spin case AB: _ _ _ _ _ _ i j a b i j a b i j a b ----------------------------------------------------------------------------- [ 7 7 8 8]-0.15009 [ 4 4 36 36]-0.10264 [ 7 4 8 36]-0.09632 [ 4 7 36 8]-0.09632 [ 4 4 37 36]-0.04474 [ 4 4 36 37]-0.04474 [ 7 7 11 8] 0.04139 [ 7 7 8 11] 0.04139 [ 7 4 8 37]-0.04019 [ 4 7 37 8]-0.04019 [ 7 3 8 27]-0.03992 [ 3 7 27 8]-0.03992 [ 4 3 36 27]-0.03461 [ 3 4 27 36]-0.03461 [ 4 4 37 37]-0.03244 ----------------------------------------------------------------------------- Norm of T2AB vector ( 14747 symmetry allowed elements): 0.3668591676. ----------------------------------------------------------------------------- W(mnij) AB contribution = 0.0000234973 a.u. W(abef) AB contribution = 0.0000185352 a.u. W(mbej) AB contribution = 0.0002517230 a.u. After 6 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000033153-0.0002319990 3 8 T2 AA 0.0000000134-0.0000190212 6 4 36 8 T2 AB 0.0000000067 0.0000270444 7 6 8 8 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0379637 a.u. The AB contribution to the correlation energy is: -0.2607324 a.u. The total correlation energy is -0.336659713025 a.u. Convergence information after 6 iterations: Largest element of residual vector : -0.23199903E-03. Largest element of DIIS residual : -0.11372364E-03. W(mnij) AB contribution = 0.0000236348 a.u. W(abef) AB contribution = 0.0000186358 a.u. W(mbej) AB contribution = 0.0002532670 a.u. After 7 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000008110-0.0000479411 3 8 T2 AA 0.0000000075-0.0000104400 6 4 36 8 T2 AB 0.0000000039 0.0000175978 7 6 8 8 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0379650 a.u. The AB contribution to the correlation energy is: -0.2607320 a.u. The total correlation energy is -0.336661993535 a.u. Convergence information after 7 iterations: Largest element of residual vector : -0.47941101E-04. Largest element of DIIS residual : 0.16434256E-04. W(mnij) AB contribution = 0.0000236419 a.u. W(abef) AB contribution = 0.0000186405 a.u. W(mbej) AB contribution = 0.0002535999 a.u. After 8 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000002621-0.0000139787 3 8 T2 AA 0.0000000007-0.0000008825 6 4 36 8 T2 AB 0.0000000005 0.0000022348 7 7 8 8 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0379651 a.u. The AB contribution to the correlation energy is: -0.2607304 a.u. The total correlation energy is -0.336660641275 a.u. Convergence information after 8 iterations: Largest element of residual vector : -0.13978735E-04. Largest element of DIIS residual : 0.62732705E-05. W(mnij) AB contribution = 0.0000236535 a.u. W(abef) AB contribution = 0.0000186498 a.u. W(mbej) AB contribution = 0.0002537448 a.u. After 9 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000623 0.0000021910 2 8 T2 AA 0.0000000005-0.0000005265 6 4 36 8 T2 AB 0.0000000002 0.0000008487 7 6 8 8 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0379653 a.u. The AB contribution to the correlation energy is: -0.2607305 a.u. The total correlation energy is -0.336661144267 a.u. Convergence information after 9 iterations: Largest element of residual vector : 0.21910334E-05. Largest element of DIIS residual : 0.19292356E-05. W(mnij) AB contribution = 0.0000236520 a.u. W(abef) AB contribution = 0.0000186490 a.u. W(mbej) AB contribution = 0.0002537445 a.u. After 10 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000267-0.0000014227 3 8 T2 AA 0.0000000001 0.0000000844 7 3 24 8 T2 AB 0.0000000001 0.0000001179 7 6 8 8 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0379653 a.u. The AB contribution to the correlation energy is: -0.2607304 a.u. The total correlation energy is -0.336661067358 a.u. Convergence information after 10 iterations: Largest element of residual vector : -0.14226785E-05. Largest element of DIIS residual : -0.45839703E-06. Largest T1 amplitudes for spin case AA: i a i a i a ----------------------------------------------------------------------------- [ 4 20 ] 0.03982 [ 2 8 ]-0.03532 [ 7 26 ] 0.03528 [ 7 27 ]-0.03263 [ 3 8 ]-0.02612 [ 4 22 ] 0.01473 [ 7 30 ] 0.01358 [ 7 29 ]-0.01302 [ 4 21 ] 0.01187 [ 3 11 ] 0.01095 [ 3 9 ] 0.00797 [ 2 11 ] 0.00749 [ 6 27 ] 0.00651 [ 3 16 ] 0.00626 [ 7 25 ] 0.00495 ----------------------------------------------------------------------------- Norm of T1AA vector ( 76 symmetry allowed elements): 0.0840700709. ----------------------------------------------------------------------------- Largest T2 amplitudes for spin case AB: _ _ _ _ _ _ i j a b i j a b i j a b ----------------------------------------------------------------------------- [ 7 7 8 8]-0.15007 [ 4 4 36 36]-0.10264 [ 7 4 8 36]-0.09632 [ 4 7 36 8]-0.09632 [ 4 4 37 36]-0.04473 [ 4 4 36 37]-0.04473 [ 7 7 11 8] 0.04139 [ 7 7 8 11] 0.04139 [ 7 4 8 37]-0.04018 [ 4 7 37 8]-0.04018 [ 7 3 8 27]-0.03994 [ 3 7 27 8]-0.03994 [ 4 3 36 27]-0.03463 [ 3 4 27 36]-0.03463 [ 4 4 37 37]-0.03243 ----------------------------------------------------------------------------- Norm of T2AB vector ( 14747 symmetry allowed elements): 0.3668469714. ----------------------------------------------------------------------------- W(mnij) AB contribution = 0.0000236538 a.u. W(abef) AB contribution = 0.0000186505 a.u. W(mbej) AB contribution = 0.0002537614 a.u. After 11 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000066-0.0000002782 3 8 T2 AA 0.0000000000 0.0000000238 7 2 27 8 T2 AB 0.0000000000-0.0000001034 7 7 8 8 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0379653 a.u. The AB contribution to the correlation energy is: -0.2607305 a.u. The total correlation energy is -0.336661191308 a.u. Convergence information after 11 iterations: Largest element of residual vector : -0.27824264E-06. Largest element of DIIS residual : -0.18774170E-06. W(mnij) AB contribution = 0.0000236542 a.u. W(abef) AB contribution = 0.0000186508 a.u. W(mbej) AB contribution = 0.0002537645 a.u. After 12 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000027-0.0000001594 3 8 T2 AA 0.0000000000 0.0000000075 7 6 9 8 T2 AB 0.0000000000-0.0000000178 7 7 8 8 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0379654 a.u. The AB contribution to the correlation energy is: -0.2607305 a.u. The total correlation energy is -0.336661224965 a.u. Convergence information after 12 iterations: Largest element of residual vector : -0.15941772E-06. Largest element of DIIS residual : -0.40183089E-07. W(mnij) AB contribution = 0.0000236545 a.u. W(abef) AB contribution = 0.0000186510 a.u. W(mbej) AB contribution = 0.0002537662 a.u. After 13 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000009-0.0000000615 3 8 T2 AA 0.0000000000-0.0000000016 4 3 36 24 T2 AB 0.0000000000-0.0000000037 7 7 8 8 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0379654 a.u. The AB contribution to the correlation energy is: -0.2607305 a.u. The total correlation energy is -0.336661244153 a.u. Convergence information after 13 iterations: Largest element of residual vector : -0.61509806E-07. Largest element of DIIS residual : -0.19992533E-07. W(mnij) AB contribution = 0.0000236546 a.u. W(abef) AB contribution = 0.0000186511 a.u. W(mbej) AB contribution = 0.0002537667 a.u. After 14 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000002-0.0000000156 3 8 T2 AA 0.0000000000-0.0000000014 6 4 36 8 T2 AB 0.0000000000 0.0000000022 7 7 8 8 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0379654 a.u. The AB contribution to the correlation energy is: -0.2607305 a.u. The total correlation energy is -0.336661247801 a.u. Convergence information after 14 iterations: Largest element of residual vector : -0.15608508E-07. Largest element of DIIS residual : -0.22856264E-08. W(mnij) AB contribution = 0.0000236546 a.u. W(abef) AB contribution = 0.0000186511 a.u. W(mbej) AB contribution = 0.0002537668 a.u. After 15 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000001-0.0000000036 3 8 T2 AA 0.0000000000-0.0000000001 7 4 36 10 T2 AB 0.0000000000 0.0000000002 7 7 10 8 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0379654 a.u. The AB contribution to the correlation energy is: -0.2607305 a.u. The total correlation energy is -0.336661248178 a.u. Convergence information after 15 iterations: Largest element of residual vector : -0.35656879E-08. Largest element of DIIS residual : 0.88188329E-09. Largest T1 amplitudes for spin case AA: i a i a i a ----------------------------------------------------------------------------- [ 4 20 ] 0.03982 [ 2 8 ]-0.03532 [ 7 26 ] 0.03528 [ 7 27 ]-0.03263 [ 3 8 ]-0.02613 [ 4 22 ] 0.01473 [ 7 30 ] 0.01358 [ 7 29 ]-0.01302 [ 4 21 ] 0.01187 [ 3 11 ] 0.01095 [ 3 9 ] 0.00797 [ 2 11 ] 0.00749 [ 6 27 ] 0.00651 [ 3 16 ] 0.00626 [ 7 25 ] 0.00495 ----------------------------------------------------------------------------- Norm of T1AA vector ( 76 symmetry allowed elements): 0.0840707141. ----------------------------------------------------------------------------- Largest T2 amplitudes for spin case AB: _ _ _ _ _ _ i j a b i j a b i j a b ----------------------------------------------------------------------------- [ 7 7 8 8]-0.15007 [ 4 4 36 36]-0.10264 [ 7 4 8 36]-0.09632 [ 4 7 36 8]-0.09632 [ 4 4 37 36]-0.04473 [ 4 4 36 37]-0.04473 [ 7 7 11 8] 0.04139 [ 7 7 8 11] 0.04139 [ 7 4 8 37]-0.04018 [ 4 7 37 8]-0.04018 [ 7 3 8 27]-0.03994 [ 3 7 27 8]-0.03994 [ 4 3 36 27]-0.03463 [ 3 4 27 36]-0.03463 [ 4 4 37 37]-0.03243 ----------------------------------------------------------------------------- Norm of T2AB vector ( 14747 symmetry allowed elements): 0.3668471871. ----------------------------------------------------------------------------- W(mnij) AB contribution = 0.0000236546 a.u. W(abef) AB contribution = 0.0000186511 a.u. W(mbej) AB contribution = 0.0002537668 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 7 24 T2 AA 0.0000000000-0.0000000001 6 4 36 8 T2 AB 0.0000000000 0.0000000001 7 6 8 8 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0379654 a.u. The AB contribution to the correlation energy is: -0.2607305 a.u. The total correlation energy is -0.336661248217 a.u. Convergence information after 16 iterations: Largest element of residual vector : -0.31546423E-09. Largest element of DIIS residual : -0.32850994E-09. W(mnij) AB contribution = 0.0000236546 a.u. W(abef) AB contribution = 0.0000186511 a.u. W(mbej) AB contribution = 0.0002537668 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 2 8 T2 AA 0.0000000000 0.0000000000 6 4 36 8 T2 AB 0.0000000000 0.0000000000 7 6 8 8 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0379654 a.u. The AB contribution to the correlation energy is: -0.2607305 a.u. The total correlation energy is -0.336661248186 a.u. Convergence information after 17 iterations: Largest element of residual vector : 0.13236350E-09. Largest element of DIIS residual : -0.65316636E-10. W(mnij) AB contribution = 0.0000236546 a.u. W(abef) AB contribution = 0.0000186511 a.u. W(mbej) AB contribution = 0.0002537668 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 7 24 T2 AA 0.0000000000 0.0000000000 7 4 36 8 T2 AB 0.0000000000 0.0000000000 7 2 8 25 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0379654 a.u. The AB contribution to the correlation energy is: -0.2607305 a.u. The total correlation energy is -0.336661248178 a.u. Convergence information after 18 iterations: Largest element of residual vector : -0.34366638E-10. Largest element of DIIS residual : -0.22257937E-10. Amplitude equations converged in 18iterations. The AA contribution to the correlation energy is: -0.0379654 a.u. The AB contribution to the correlation energy is: -0.2607305 a.u. The total correlation energy is -0.336661248176 a.u. The CC iterations have converged. Summary of iterative solution of CC equations ----------------------------------------------------------- Correlation Total Iteration Energy Energy ----------------------------------------------------------- 0 -0.326323706582 -77.052609131114 DIIS 1 -0.326053881485 -77.052339306017 DIIS 2 -0.333722756741 -77.060008181273 DIIS 3 -0.334917353562 -77.061202778094 DIIS 4 -0.336573949528 -77.062859374060 DIIS 5 -0.336646943019 -77.062932367551 DIIS 6 -0.336659713025 -77.062945137557 DIIS 7 -0.336661993535 -77.062947418068 DIIS 8 -0.336660641275 -77.062946065807 DIIS 9 -0.336661144267 -77.062946568800 DIIS 10 -0.336661067358 -77.062946491890 DIIS 11 -0.336661191308 -77.062946615841 DIIS 12 -0.336661224965 -77.062946649498 DIIS 13 -0.336661244153 -77.062946668685 DIIS 14 -0.336661247801 -77.062946672333 DIIS 15 -0.336661248178 -77.062946672710 DIIS 16 -0.336661248217 -77.062946672750 DIIS 17 -0.336661248186 -77.062946672718 DIIS 18 -0.336661248176 -77.062946672708 DIIS ----------------------------------------------------------- A miracle has come to pass. The CC iterations have converged. @CHECKOUT-I, Total execution time : 0.7700 seconds. in runit xvcc 0 GETMEM: Allocated 24 MB of memory in. Hbar is calculated for a CC2 wave function. @hbarijka: xnorm( 1 ) = 0.899729818949057 @hbarijka: xnorm( 4 ) = 3.62398442209944 Calculation of Hbar completed. @CHECKOUT-I, Total execution time : 0.0900 seconds. in runit xlambda 0 GETMEM: Allocated 24 MB of memory in. EOMEE-CC2 excitation energies will be evaluated. @SETMET-I, Maximum overlap method used for root searches. @PARSEINP-I, Input particle-hole excitations used as initial guesses. @PARSEINP-I, Starting vectors supplied for 1 roots. ----------------------------------------------------------------------- Root Element I J A B Spin Case Weight ----------------------------------------------------------------------- 1 1 4 0 8 0 AA 1.0000 Guess vectors transform as symmetry 2. ----------------------------------------------------------------------- @SETMET-I, VPROP property integrals are used. @SETMET-I, A total of 1 final states will be studied. Summary of active alpha molecular orbitals: ------------------------------------------------------------------------------ Orbital Symm. Eigenvalue ------------------------------------------------------------------------------ 1 1 -11.3090 1.735 0.086 0.032 0.302 0.000 0.000 2 1 -1.0022 1.953 0.941 0.814 -0.244 0.000 0.000 3 1 -0.5857 5.083 1.088 0.562 -1.259 0.000 0.000 4 2 -0.3795 2.110 0.897 2.561 0.178 0.000 0.000 5 3 -11.3078 1.736 0.086 0.032 0.302 0.000 0.000 6 3 -0.7654 5.615 1.231 0.704 -1.421 0.000 0.000 7 3 -0.4161 2.623 2.602 0.898 1.180 0.000 0.000 8 1 0.0257 5.123 3.012 1.008 1.564 0.000 0.000 9 1 0.3357 5.227 8.178 2.084 -0.084 0.000 0.000 10 1 0.4173 12.393 2.399 2.116 -0.587 0.000 0.000 11 1 0.5381 5.829 5.843 2.136 1.955 0.000 0.000 12 1 0.7498 3.833 1.551 3.227 0.123 0.000 0.000 13 1 1.2313 7.184 4.125 0.992 -3.442 0.000 0.000 14 1 1.4661 6.324 2.235 0.803 -1.655 0.000 0.000 15 1 1.7922 3.929 1.767 1.185 -0.803 0.000 0.000 16 1 2.1198 4.618 1.650 0.648 -0.517 0.000 0.000 17 1 2.4121 6.008 2.016 0.398 -2.259 0.000 0.000 18 1 2.9466 4.708 2.034 0.474 -1.094 0.000 0.000 19 1 23.8010 1.789 0.147 0.098 0.285 0.000 0.000 20 2 0.4799 3.211 2.227 6.615 0.202 0.000 0.000 21 2 1.2856 5.078 1.268 1.217 -1.748 0.000 0.000 22 2 1.5716 3.345 1.135 1.131 0.137 0.000 0.000 23 2 2.2136 4.231 1.634 1.203 -1.381 0.000 0.000 24 3 0.2577 16.132 3.328 2.520 0.919 0.000 0.000 25 3 0.3667 9.849 3.950 1.888 -1.535 0.000 0.000 26 3 0.4616 2.281 7.274 2.944 0.020 0.000 0.000 27 3 0.7336 3.374 1.066 0.812 0.164 0.000 0.000 28 3 1.0542 7.242 2.595 2.305 -0.428 0.000 0.000 29 3 1.1684 7.301 3.564 1.291 -1.950 0.000 0.000 30 3 1.4758 5.499 1.821 0.898 -0.931 0.000 0.000 31 3 1.8578 5.721 2.013 0.534 -1.819 0.000 0.000 32 3 2.1109 5.600 2.324 0.900 -1.944 0.000 0.000 33 3 2.5553 4.097 1.127 0.525 0.007 0.000 0.000 34 3 2.8935 5.482 2.053 0.540 -2.193 0.000 0.000 35 3 24.1356 1.830 0.149 0.086 0.303 0.000 0.000 36 4 0.1263 4.770 1.308 3.546 0.535 0.000 0.000 37 4 0.5812 5.819 1.784 5.016 0.790 0.000 0.000 38 4 1.3071 4.300 1.618 1.197 -1.272 0.000 0.000 39 4 1.9025 4.804 1.721 1.377 -1.655 0.000 0.000 40 4 2.3361 3.648 0.753 1.171 0.134 0.000 0.000 ------------------------------------------------------------------------------ @DOEOMEE-I, Excitation energies computed by the EOMEE-CC2/CC2-LR method. @DOEOMEE-I, right-hand eigenvectors will be computed. Beginning symmetry block 2. 1 roots requested. @DOEOMEE-I, Matrix dimension for diagonalization: 11973 ________________________________________________________________________ Subspace Eigenvalue Iteration Dimension (a.u.) (eV) Overlap Residual ________________________________________________________________________ @NEWGES-I, Using user-supplied guess. newges 1 1 0.2091275D+00 0.5690695D+01 .000000D+00 .223217D+00 2 2 0.1412606D+00 0.3843927D+01 .973733D+00 .659232D-01 3 3 0.1393240D+00 0.3791230D+01 .998707D+00 .208545D-01 4 4 0.1390514D+00 0.3783811D+01 .999768D+00 .429337D-02 L-O-C-K-I-N-G O-N R-O-O-T 5 5 0.1390692D+00 0.3784296D+01 .999990D+00 .136472D-02 6 6 0.1390606D+00 0.3784063D+01 .999998D+00 .420352D-03 7 7 0.1390588D+00 0.3784013D+01 .100000D+01 .987729D-04 8 8 0.1390589D+00 0.3784014D+01 .100000D+01 .332275D-04 9 9 0.1390588D+00 0.3784012D+01 .100000D+01 .803099D-05 10 10 0.1390588D+00 0.3784012D+01 .100000D+01 .244500D-05 11 11 0.1390588D+00 0.3784012D+01 .100000D+01 .654453D-06 12 12 0.1390588D+00 0.3784012D+01 .100000D+01 .118410D-06 13 13 0.1390588D+00 0.3784012D+01 .100000D+01 .227719D-07 14 14 0.1390588D+00 0.3784012D+01 .100000D+01 .423986D-08 15 15 0.1390588D+00 0.3784012D+01 .100000D+01 .100040D-08 16 16 0.1390588D+00 0.3784012D+01 .100000D+01 .221013D-09 17 17 0.1390588D+00 0.3784012D+01 .100000D+01 .661446D-10 Converged eigenvalue: 0.139058797214882 a.u. Total EOMEE-CC2 electronic energy -76.923887875493495 a.u. 4 0 8 0 0.6879075812 AA 4 0 11 0 -0.0845732765 AA 7 0 36 0 -0.0608974971 AA 4 0 12 0 0.0286682674 AA 4 0 10 0 0.0230628103 AA 7 4 8 27 0.0217085273 ABAB 4 7 27 8 0.0217085273 ABAB 7 4 8 26 -0.0194948802 ABAB 4 7 26 8 -0.0194948802 ABAB 4 4 36 26 -0.0184663548 ABAB 4 4 26 36 -0.0184663548 ABAB 7 4 8 30 -0.0182871097 ABAB 4 7 30 8 -0.0182871097 ABAB 7 0 37 0 -0.0156246348 AA 4 4 20 11 0.0155587589 ABAB 4 4 11 20 0.0155587589 ABAB 7 4 8 29 0.0153908597 ABAB 4 7 29 8 0.0153908597 ABAB 4 4 22 8 -0.0153357395 ABAB 4 4 8 22 -0.0153357395 ABAB 4 4 36 27 0.0146244093 ABAB 4 4 27 36 0.0146244093 ABAB 6 2 36 8 0.0142913472 ABAB 2 6 8 36 0.0142913472 ABAB 7 4 26 11 0.0135167669 ABAB 4 7 11 26 0.0135167669 ABAB 7 4 8 25 -0.0134075983 ABAB 4 7 25 8 -0.0134075983 ABAB 4 2 12 8 -0.0129839164 ABAB 2 4 8 12 -0.0129839164 ABAB Eigenvector is saved on CCRE_2_1 @RNORM-I, Processing right-hand wavefunction. lenc2ab 11934 18 1 0.1390588D+00 0.3784012D+01 .000000D+00 .336073D-01 19 2 0.1390588D+00 0.3784012D+01 .999677D+00 .184380D-01 20 3 0.1390588D+00 0.3784012D+01 .999988D+00 .631920D-02 21 4 0.1390588D+00 0.3784012D+01 .999998D+00 .172547D-02 22 5 0.1390588D+00 0.3784012D+01 .999998D+00 .367339D-03 23 6 0.1390588D+00 0.3784012D+01 .100000D+01 .152558D-03 24 7 0.1390588D+00 0.3784012D+01 .100000D+01 .300229D-04 25 8 0.1390588D+00 0.3784012D+01 .100000D+01 .766492D-05 26 9 0.1390588D+00 0.3784012D+01 .100000D+01 .277207D-05 27 10 0.1390588D+00 0.3784012D+01 .100000D+01 .642063D-06 28 11 0.1390588D+00 0.3784012D+01 .100000D+01 .864965D-07 29 12 0.1390588D+00 0.3784012D+01 .100000D+01 .207657D-07 30 13 0.1390588D+00 0.3784012D+01 .100000D+01 .504264D-08 31 14 0.1390588D+00 0.3784012D+01 .100000D+01 .106809D-08 32 15 0.1390588D+00 0.3784012D+01 .100000D+01 .238222D-09 33 16 0.1390588D+00 0.3784012D+01 .100000D+01 .666611D-10 Converged eigenvalue: 0.139058797214910 a.u. Total EOMEE-CC2 electronic energy -76.923887875493459 a.u. 4 0 8 0 0.6886160028 AA 4 0 11 0 -0.0725219188 AA 7 0 36 0 -0.0687761702 AA 4 0 12 0 0.0239064336 AA 7 4 8 27 0.0212989948 ABAB 4 7 27 8 0.0212989948 ABAB 7 4 8 26 -0.0203168613 ABAB 4 7 26 8 -0.0203168613 ABAB 4 4 36 26 -0.0199240692 ABAB 4 4 26 36 -0.0199240692 ABAB 4 0 10 0 0.0197323433 AA 7 4 8 30 -0.0178617183 ABAB 4 7 30 8 -0.0178617183 ABAB 7 0 37 0 -0.0168756895 AA 4 4 20 11 0.0164880068 ABAB 4 4 11 20 0.0164880068 ABAB 7 4 8 29 0.0149506201 ABAB 4 7 29 8 0.0149506201 ABAB 6 0 36 0 -0.0147982138 AA 4 4 22 8 -0.0146233925 ABAB 4 4 8 22 -0.0146233925 ABAB 7 4 26 11 0.0144324921 ABAB 4 7 11 26 0.0144324921 ABAB 6 2 36 8 0.0143223672 ABAB 2 6 8 36 0.0143223672 ABAB 7 4 8 25 -0.0137576775 ABAB 4 7 25 8 -0.0137576775 ABAB 4 4 36 27 0.0137415280 ABAB 4 4 27 36 0.0137415280 ABAB 4 2 12 8 -0.0134411877 ABAB Eigenvector is saved on CCLE_2_1 lenc2ab 11934 <0|PSI> = 0.0000000 = 0.9698757 = 0.0301243 1.00000000000000 should be one One-density contributions to E = 0.468738976339542 Sum of reference state and one-density contributions to E = -76.2575464481928 @CALCXI-I, Norm of xi amplitudes: 1.3891723440. @CLCZETA2-I, Using DIIS algorithm to solve ZETA equations. Convergence criterion : .10000D-09. Maximum subspace dimension : 5. Maximum number of iterations : 50. ----------------------------------------------------------------------- R E S I D U A L ----------------------------------------------------------------------- Subspace Current DIIS Iteration Dimension Iterate Extrapolant ----------------------------------------------------------------------- RMS Max RMS Max ----------------------------------------------------------------------- 1 1 0.4527170E-010.9600493E-02 0.4527170E-010.9600493E-02 2 2 0.1502922E-010.2598081E-02 0.1482929E-010.2537929E-02 3 3 0.5660022E-020.1172297E-02 0.3042717E-020.8844370E-03 4 4 0.1864790E-020.5067750E-03 0.1168116E-020.2373474E-03 5 5 0.5389252E-030.1554629E-03 0.2737015E-030.1148215E-03 6 5 0.1711296E-030.2461049E-04 0.1142230E-030.2634119E-04 7 5 0.6128069E-040.1414405E-04 0.2404851E-040.1007190E-04 8 5 0.1696752E-040.3039755E-05 0.1121236E-040.3028636E-05 9 5 0.6900734E-050.1378763E-05 0.2385486E-050.8746842E-06 10 5 0.1601622E-050.3715454E-06 0.9639909E-060.1565066E-06 11 5 0.4269247E-060.8579427E-07 0.2017784E-060.5174402E-07 12 5 0.9872354E-070.1707845E-07 0.5708508E-070.1127881E-07 13 5 0.2841888E-070.3497328E-08 0.1714252E-070.1983309E-08 14 5 0.7628568E-080.9938177E-09 0.2918403E-080.8610858E-09 15 5 0.1421216E-080.2147062E-09 0.9797028E-090.1362627E-09 16 5 0.4659502E-090.7719056E-10 0.2640543E-090.4500034E-10 @CLCZETA2-I, Zeta equations have converged. Most recent DIIS extrapolant used as solution vector. ----------------------------------------------------------------------- norm of zeta amplitudes 0.210409750495733 One-density contributions to E = 0.676404378034156 Sum of reference state and one-density contributions to E = -76.0498810464982 ------------------------------------------------------------------------ Excited state properties ------------------------------------------------------------------------ Dipole moment 0.000000000000 0.000000000000 0.000000000000 Second moment of charge distribution : XX : 43.894235 YY : 15.063104 ZZ : 9.247090 XY : 0.000000 YZ : 0.000000 YZ : 0.000000 Spherical average : 22.734810 ------------------------------------------------------------------------ Response Excited state properties ------------------------------------------------------------------------ Dipole moment 0.000000000000 0.000000000000 0.000000000000 Second moment of charge distribution : XX : 43.831139 YY : 14.974053 ZZ : 9.166704 XY : 0.000000 YZ : 0.000000 YZ : 0.000000 Spherical average : 22.657299 Total one-electron energy 0.6764043780 a.u. in tpdaibj out of tpdaibj @CHECKOUT-I, Total execution time : 1.0900 seconds. in runit xvee 0 GETMEM: Allocated 24 MB of memory in. EOM-CC2 density and intermediates are calculated. The iterative expansion of D(ai) converged after 13 iterations. ---------------------------------------------------------------------- Natural orbital occupation numbers ---------------------------------------------------------------------- 1.99951 1.99950 1.97920 1.97178 1.96049 1.93622 0.99646 0.98428 0.03752 0.02476 0.01674 0.01594 0.01300 0.01014 0.00767 0.00742 0.00619 0.00511 0.00454 0.00362 0.00343 0.00248 0.00242 0.00179 0.00178 0.00120 0.00105 0.00103 0.00064 0.00061 0.00058 0.00053 0.00051 0.00048 0.00041 0.00031 0.00028 0.00016 0.00015 0.00009 Trace of density matrix : 14.0000000000. ---------------------------------------------------------------------- Density calculation successfully completed. @CHECKOUT-I, Total execution time : 0.1300 seconds. in runit xdens 0 GETMEM: Allocated 24 MB of memory in. CC2 MO gammas will be sorted to Mulliken order. @CHECKOUT-I, Total execution time : 0.0500 seconds. in runit xanti 0 GETMEM: Allocated 24 MB of memory in. CC2 MO gammas will be transformed to the AO basis. @CHECKOUT-I, Total execution time : 0.0400 seconds. in runit xbcktrn 0 GETMEM: Allocated 24 MB of memory in. One- and two-electron integral derivatives are calculated for RHF-CC/MBPT gradients and dipole moments. Spherical gaussians are used. 2 types of atoms 2 symmetry operations Reflection in the XY-plane Rotation about the Z-axis 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 1 CGTO's of s type 1 CGTO's of p type 1 CGTO's of d type Atomic type number 2 -------------------- 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 coordinates ------------------------------------ 0 1 2 3 C #1 x 1 0 7 0 C #1 y 2 0 8 0 C #1 z 0 5 0 11 H #2 x 3 0 9 0 H #2 y 4 0 10 0 H #2 z 0 6 0 12 Cartesian Coordinates --------------------- Total number of coordinates: 12 1 C #1 1 x 1.3050198388 2 y 0.2313827810 3 z 0.0000000000 4 C #1 2 x -1.3050198388 5 y -0.2313827810 6 z 0.0000000000 7 H #2 1 x 2.6635453006 8 y -1.3498458218 9 z 0.0000000000 10 H #2 2 x -2.6635453006 11 y 1.3498458218 12 z 0.0000000000 Symmetry Coordinates -------------------- Number of coordinates in each symmetry: 4 2 4 2 Symmetry 1 1 C #1 x 1 - 4 2 C #1 y 2 - 5 3 H #2 x 7 - 10 4 H #2 y 8 - 11 Symmetry 2 5 C #1 z 3 + 6 6 H #2 z 9 + 12 Symmetry 3 7 C #1 x 1 + 4 8 C #1 y 2 + 5 9 H #2 x 7 + 10 10 H #2 y 8 + 11 Symmetry 4 11 C #1 z 3 - 6 12 H #2 z 9 - 12 Symmmetry Orbitals ------------------ Number of orbitals in each symmetry: 16 5 16 5 Symmetry 1 1 C #1 s 1 + 2 2 C #1 s 3 + 4 3 C #1 s 5 + 6 4 C #1 s 7 + 8 5 C #1 x 9 - 10 6 C #1 x 11 - 12 7 C #1 y 13 - 14 8 C #1 y 15 - 16 9 C #1 xx 21 + 22 10 C #1 xy 23 + 24 11 C #1 yy 27 + 28 12 C #1 zz 31 + 32 13 H #2 s 33 + 34 14 H #2 s 35 + 36 15 H #2 x 37 - 38 16 H #2 y 39 - 40 Symmetry 2 17 C #1 z 17 + 18 18 C #1 z 19 + 20 19 C #1 xz 25 - 26 20 C #1 yz 29 - 30 21 H #2 z 41 + 42 Symmetry 3 22 C #1 s 1 - 2 23 C #1 s 3 - 4 24 C #1 s 5 - 6 25 C #1 s 7 - 8 26 C #1 x 9 + 10 27 C #1 x 11 + 12 28 C #1 y 13 + 14 29 C #1 y 15 + 16 30 C #1 xx 21 - 22 31 C #1 xy 23 - 24 32 C #1 yy 27 - 28 33 C #1 zz 31 - 32 34 H #2 s 33 - 34 35 H #2 s 35 - 36 36 H #2 x 37 + 38 37 H #2 y 39 + 40 Symmetry 4 38 C #1 z 17 - 18 39 C #1 z 19 - 20 40 C #1 xz 25 + 26 41 C #1 yz 29 + 30 42 H #2 z 41 - 42 Translational redundant coordinates are : ----------------------------------------- perturbation 1 in 3 (x-translation) perturbation number: 7 perturbation 2 in 3 (y-translation) perturbation number: 8 perturbation 1 in 2 (z-translation) perturbation number: 5 relation for x-direction : 1 = - ( 3 ) relation for y-direction : 2 = - ( 4 ) relation for z-direction : 1 = - ( 2 ) 4 2 4 2 Translational invariance is used. Nuclear repulsion gradient -------------------------- C #1 x -8.9695945326 C #1 y -3.6918381387 H #2 x -2.5288380308 H #2 y 2.3112254686 C #1 1 -4.4847972663 -1.8459190693 0.0000000000 C #1 2 4.4847972663 1.8459190693 0.0000000000 H #2 1 -1.2644190154 1.1556127343 0.0000000000 H #2 2 1.2644190154 -1.1556127343 0.0000000000 Kinetic energy integral gradient -------------------------------- C #1 x -0.7641708895 C #1 y -0.8468420034 H #2 x -0.5597011260 H #2 y 0.6118861893 C #1 1 -0.3820854448 -0.4234210017 0.0000000000 C #1 2 0.3820854448 0.4234210017 0.0000000000 H #2 1 -0.2798505630 0.3059430946 0.0000000000 H #2 2 0.2798505630 -0.3059430946 0.0000000000 Nuclear attraction integral gradient ------------------------------------ C #1 x 20.2792740831 C #1 y 10.4510244749 H #2 x 6.6813959712 H #2 y -6.5608481783 C #1 1 10.1396370415 5.2255122375 0.0000000000 C #1 2 -10.1396370415 -5.2255122375 0.0000000000 H #2 1 3.3406979856 -3.2804240891 0.0000000000 H #2 2 -3.3406979856 3.2804240891 0.0000000000 Reorthonormalization gradient ----------------------------- C #1 x -0.3336800015 C #1 y -0.5349541884 H #2 x -0.2930118928 H #2 y 0.3631659460 C #1 1 -0.1668400008 -0.2674770942 0.0000000000 C #1 2 0.1668400008 0.2674770942 0.0000000000 H #2 1 -0.1465059464 0.1815829730 0.0000000000 H #2 2 0.1465059464 -0.1815829730 0.0000000000 Electronic contributions to dipole moment ----------------------------------------- All components zero by symmetry Conversion factor used: 1 Debye = 2.54177000 a.u. Evaluation of 1e integral derivatives required 0.03 seconds. Sort of Gammas required for CC/MBPT gradients. Sort performed in core. Sort of Gammas required 0.03 seconds. Two-electron integral gradient ------------------------------ C #1 x -10.2118287292 C #1 y -5.3773902854 H #2 x -3.2998449579 H #2 y 3.2745706558 C #1 1 -5.1059143646 -2.6886951427 0.0000000000 C #1 2 5.1059143646 2.6886951427 0.0000000000 H #2 1 -1.6499224789 1.6372853279 0.0000000000 H #2 2 1.6499224789 -1.6372853279 0.0000000000 Evaluation of 2e integral derivatives required 0.63 seconds. Molecular gradient ------------------ C #1 x -0.0000000698 C #1 y -0.0000001410 H #2 x -0.0000000362 H #2 y 0.0000000814 C #1 1 -0.0000000349 -0.0000000705 0.0000000000 C #1 2 0.0000000349 0.0000000705 0.0000000000 H #2 1 -0.0000000181 0.0000000407 0.0000000000 H #2 2 0.0000000181 -0.0000000407 0.0000000000 Molecular gradient norm 0.181E-06 Total dipole moment ------------------- All components zero by symmetry Conversion factor used: 1 Debye = 2.54177000 a.u. cpu in psphcrt 0.00000000000000D+000 cpu in intexp 2.99999713897705D-002 cpu in dfock 0.00000000000000D+000 cpu in drsym2 0.00000000000000D+000 cpu in dplunk 0.00000000000000D+000 @CHECKOUT-I, Total execution time : 0.6600 seconds. in runit xvdint 0 @GTFLGS-W, Keyword ZETA_CONV not known and is ignored. JODA beginning optimization cycle # 10. Retrieving information from last optimization cycle. Internal coordinate forces and energy gradients (atomic units): R dV/dR R dV/dR R dV/dR [RCC ] 2.65075 -0.0000001 [RCH ] 2.08468 0.0000000 [A ] 2.10510 0.0000000 [RCH ] 2.08468 0.0000000 [A ] 2.10510 0.0000000 [D180 ] 3.14159 0.0000000 Hessian from cycle 9 read. BFGS update using last two gradients and previous step. Optimization cycle 10. Updating structure with Newton-Raphson step. @EFOL-I, Current internal coordinate Hessian written to FCMINT. There are 3 independent internal coordinates which will be optimized. Hessian matrix in totally symmetric symmetry coordinates: RCC RCH A RCC 0.448102 -0.003631 0.076086 RCH -0.003631 0.375431 0.022346 A 0.076086 0.022346 0.170350 The eigenvectors of the Hessian matrix: 1 2 3 RCC 0.246164 0.046221 0.968126 RCH 0.098938 -0.994843 0.022340 A -0.964165 -0.090285 0.249467 The eigenvalues of the Hessian matrix: 0.14863 0.37763 0.46762 Gradients along Hessian eigenvectors: 0.00000 0.00000 0.00000 There are 0 negative eigenvalues. Summary of Optimization Cycle: The maximum unscaled step is: 0.00000. Scale factor set to: 1.00000. Forces are in hartree/bohr and hartree/radian. Parameter values are in Angstroms and degrees. -------------------------------------------------------------------------- Parameter dV/dR Step Rold Rnew -------------------------------------------------------------------------- RCC -0.0000000574 0.0000000980 1.4027145530 1.4027146510 RCH -0.0000000427 0.0000000681 1.1031629651 1.1031630332 A 0.0000000266 -0.0000132722 120.6136151487 120.6136018765 -------------------------------------------------------------------------- Minimum force: 0.000000027 / RMS force: 0.000000044 Updating structure... Rotational constants (in cm-1): 1.0011358477 1.0910920661 12.1429224164 Rotational constants (in MHz): 30013.3018635297 32710.1218232110 364035.7068511506 ---------------------------------------------------------------- Z-matrix Atomic Coordinates (in bohr) Symbol Number X Y Z ---------------------------------------------------------------- C 6 1.30501993 0.23138281 0.00000000 C 6 -1.30501993 -0.23138281 0.00000000 H 1 2.66354513 -1.34984619 0.00000000 H 1 -2.66354513 1.34984619 0.00000000 ---------------------------------------------------------------- Interatomic distance matrix (Angstroms) C C H H [ 1] [ 2] [ 3] [ 4] C [ 1] 0.00000 C [ 2] 1.40271 0.00000 H [ 3] 1.10316 2.18188 0.00000 H [ 4] 2.18188 1.10316 3.16031 0.00000 Rotational constants (in cm-1): 12.1429224164 1.0910920661 1.0011358477 Rotational constants (in MHz): 364035.7068511509 32710.1218232110 30013.3018635297 @GTFLGS-W, Keyword ZETA_CONV not known and is ignored. There are 40 basis functions. in runit xjoda 0 Serial version of molecule started ------------------------------------------------------------------- input from MOL file ------------------------------------------------------------------- INTGRL 1 0 1 0 0 0 0 0 0 *** ACES2 Program System (Release V0.1) *** Acetylene, CCSD/DZP excited-state geometry optimization 2 2 Z XY 0.10E-08 0 0 9999.00 3.00 6.00000000 1 3 1 1 1 C #1 1.305019927206 0.231382812572 0.000000000000 9 4 4232.6098633000 0.0020290000 0.0000000000 0.000000000 0.0000000000 634.8820190000 0.0155350000 0.0000000000 0.000000000 0.0000000000 146.0970001000 0.0754110000 0.0000000000 0.000000000 0.0000000000 42.4973984000 0.2571210000 0.0000000000 0.000000000 0.0000000000 14.1892004000 0.5965550000 0.0000000000 0.000000000 0.0000000000 1.9665999000 0.2425170000 0.0000000000 0.000000000 0.0000000000 5.1476998000 0.0000000000 1.0000000000 0.000000000 0.0000000000 0.4962000000 0.0000000000 0.0000000000 1.000000000 0.0000000000 0.1533000000 0.0000000000 0.0000000000 0.000000000 1.0000000000 5 2 18.1557007000 0.0185340000 0.0000000000 3.9863999000 0.1154420000 0.0000000000 1.1429000000 0.3862060000 0.0000000000 0.3594000000 0.6400890000 0.0000000000 0.1146000000 0.0000000000 1.0000000000 1 1 0.6540000000 1.0000000000 1.00000000 1 2 1 1 H #2 2.663545125266 -1.349846186457 0.000000000000 4 2 19.2406000000 0.0328280000 0.0000000000 2.8992000000 0.2312080000 0.0000000000 0.6534000000 0.8172380000 0.0000000000 0.1776000000 0.0000000000 1.0000000000 1 1 0.7000000000 1.0000000000 FINISH ------------------------------------------------------------------- One- and two-electron integrals over symmetry-adapted AOs are calculated. Spherical harmonics are used. Integrals less than 0.10E-13 are neglected. Nuclear repulsion energy : 22.4151979719 a.u. required memory for a1 array 4030356 words required memory for a2 array 2092470 words GETMEM: Allocated 30 MB of memory in. @MOLECU-I, One electron integrals required 0.02000 seconds. @TWOEL-I, 14760 integrals of symmetry type I I I I @TWOEL-I, 37150 integrals of symmetry type I J I J @TWOEL-I, 21825 integrals of symmetry type I I J J @TWOEL-I, 16875 integrals of symmetry type I J K L @TWOEL-I, Total number of 2-e integrals 90610. @MOLECU-I, Two electron integrals required 0.32000 seconds. @CHECKOUT-I, Total execution time : 0.3400 seconds. in runit xvmol 0 GETMEM: Allocated 24 MB of memory in. @CHECKOUT-I, Total execution time : 0.0100 seconds. in runit xvmol2ja 0 scf called There are 40 functions in the AO basis. There are 4 irreducible representations. Irrep # of functions 1 15 2 5 3 15 4 5 Parameters for SCF calculation: SCF reference function: RHF Maximum number of iterations: 150 Full symmetry point group: C2h Computational point group: C2h Initial density matrix: MOREAD SCF convergence tolerance: 10**(-10) DIIS convergence acceleration: ON Latest start for DIIS: 8 DIIS order: 6 Alpha population by irrep: 3 1 3 0 Beta population by irrep: 3 1 3 0 Memory information: 123813 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. norm,i 1 2.00011924084843 norm,i 2 2.00000002797635 norm,i 3 2.34989661226161 norm,i 4 3.16715482827088 norm,i 5 2.66362409923627 norm,i 6 1.70675307961930 norm,i 7 1.69008117287463 norm,i 8 0.695678441988960 norm,i 9 26.9616945227463 norm,i 10 1.40279685176624 norm,i 11 8.85212891228402 norm,i 12 2.00001162432381 norm,i 13 2.08424601637783 norm,i 14 2.00014298797283 norm,i 15 2.00003109081420 norm,i 16 1.99988075915157 norm,i 17 1.02988772528996 norm,i 18 3.30432155801104 norm,i 19 2.59720314823376 norm,i 20 -1.29458562867111 norm,i 21 -0.159008948313095 norm,i 22 -8.42027974337264D-003 norm,i 23 2.34989661226161 norm,i 24 -2.23469110881543D-002 norm,i 25 1.70675307961930 norm,i 26 -0.929017289493189 norm,i 27 -1.58321808306606D-002 norm,i 28 -9.45143261855576D-002 norm,i 29 0.147972099348693 norm,i 30 -0.266475094797073 norm,i 31 0.152880347834100 norm,i 32 8.42027974337264D-003 norm,i 33 0.00000000000000D+000 norm,i 34 0.00000000000000D+000 norm,i 35 0.00000000000000D+000 norm,i 36 0.00000000000000D+000 norm,i 37 0.00000000000000D+000 norm,i 38 0.00000000000000D+000 norm,i 39 0.00000000000000D+000 norm,i 40 0.00000000000000D+000 -------------------------------------------------------------------- Iteration Total Energy Largest Density Difference -------------------------------------------------------------------- processed 14760 ao basis integrals from 25 buffers. processed 21825 ao basis integrals from 37 buffers. processed 37150 ao basis integrals from 62 buffers. 0 -76.7262851750 0.0000000000D+00 current occupation vector 3 1 3 0 3 1 3 0 processed 14760 ao basis integrals from 25 buffers. processed 21825 ao basis integrals from 37 buffers. processed 37150 ao basis integrals from 62 buffers. 1 -76.7262853598 0.4610012935D-07 largest error matrix element: 0.3600308187D-07 norm of error vector: 0.1254877339D-06 current occupation vector 3 1 3 0 3 1 3 0 processed 14760 ao basis integrals from 25 buffers. processed 21825 ao basis integrals from 37 buffers. processed 37150 ao basis integrals from 62 buffers. 2 -76.7262853598 0.2615078692D-07 largest error matrix element: -0.9192254955D-08 norm of error vector: 0.4936013301D-07 current occupation vector 3 1 3 0 3 1 3 0 processed 14760 ao basis integrals from 25 buffers. processed 21825 ao basis integrals from 37 buffers. processed 37150 ao basis integrals from 62 buffers. 3 -76.7262853598 0.7526399365D-08 largest error matrix element: -0.5905568459D-08 norm of error vector: 0.1572767664D-07 current occupation vector 3 1 3 0 3 1 3 0 processed 14760 ao basis integrals from 25 buffers. processed 21825 ao basis integrals from 37 buffers. processed 37150 ao basis integrals from 62 buffers. 4 -76.7262853598 0.5241373058D-08 largest error matrix element: -0.2298022080D-08 norm of error vector: 0.5305747577D-08 current occupation vector 3 1 3 0 3 1 3 0 sum over diagonal and offdiagdiagonal of C(T)*S*C for irrep 1 -8.43769498715119D-015 -8.59003432640131D-015 reorthoganalization of MOs is carried out sum over diagonal and offdiagdiagonal of C(T)*S*C for irrep 1 -6.66133814775094D-016 8.16704733279031D-016 sum over diagonal and offdiagdiagonal of C(T)*S*C for irrep 2 -5.55111512312578D-016 -2.52820657678922D-015 reorthoganalization of MOs is carried out sum over diagonal and offdiagdiagonal of C(T)*S*C for irrep 2 -1.11022302462516D-016 2.25166133093900D-016 sum over diagonal and offdiagdiagonal of C(T)*S*C for irrep 3 1.54321000422897D-014 1.26933252645759D-013 reorthoganalization of MOs is carried out sum over diagonal and offdiagdiagonal of C(T)*S*C for irrep 3 2.22044604925031D-016 1.67376124504068D-016 sum over diagonal and offdiagdiagonal of C(T)*S*C for irrep 4 2.10942374678780D-015 -2.91939010875378D-015 reorthoganalization of MOs is carried out sum over diagonal and offdiagdiagonal of C(T)*S*C for irrep 4 0.00000000000000D+000 -3.19981293908762D-016 processed 14760 ao basis integrals from 25 buffers. processed 21825 ao basis integrals from 37 buffers. processed 37150 ao basis integrals from 62 buffers. 5 -76.7262853598 0.2941288102D-08 largest error matrix element: 0.5140143483D-09 norm of error vector: 0.1318671513D-08 current occupation vector 3 1 3 0 3 1 3 0 processed 14760 ao basis integrals from 25 buffers. processed 21825 ao basis integrals from 37 buffers. processed 37150 ao basis integrals from 62 buffers. 6 -76.7262853598 0.5205037651D-09 largest error matrix element: 0.4802682272D-10 norm of error vector: 0.2018904756D-09 current occupation vector 3 1 3 0 3 1 3 0 processed 14760 ao basis integrals from 25 buffers. processed 21825 ao basis integrals from 37 buffers. processed 37150 ao basis integrals from 62 buffers. 7 -76.7262853598 0.1543113137D-09 largest error matrix element: 0.8432926873D-11 norm of error vector: 0.3154563573D-10 current occupation vector 3 1 3 0 3 1 3 0 SCF has converged. processed 14760 ao basis integrals from 25 buffers. processed 21825 ao basis integrals from 37 buffers. processed 37150 ao basis integrals from 62 buffers. E(SCF)= -76.7262853598 0.2674949151D-10 Eigenvector printing suppressed. @PUTMOS-I, Writing converged MOs to NEWMOS. @PUTMOS-I, Symmetry 1 Full 3 Partial 3 @PUTMOS-I, Symmetry 2 Full 1 Partial 1 @PUTMOS-I, Symmetry 3 Full 3 Partial 3 @PUTMOS-I, Symmetry 4 Full 1 Partial 1 @PUTMOS-I, NEWMOS already exists and will be deleted. @PRJDEN-I, Analyzing reference function density. Trace of projected alpha density matrix = 1.000000000 Alpha part of wavefunction is symmetric. ORBITAL EIGENVALUES (ALPHA) (1H = 27.2116080 eV) MO # E(hartree) E(eV) FULLSYM COMPSYM ---- -------------------- -------------------- ------- --------- 1 1 -11.3089921691 -307.7358617803 Ag Ag (1) 2 21 -11.3077906541 -307.7031666245 Bu Bu (3) 3 2 -1.0022465183 -27.2727393764 Ag Ag (1) 4 22 -0.7654370680 -20.8287734441 Bu Bu (3) 5 3 -0.5856790852 -15.9372696809 Ag Ag (1) 6 23 -0.4160777722 -11.3221452357 Bu Bu (3) 7 16 -0.3795339809 -10.3277299109 Au Au (2) +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ 8 4 0.0256539632 0.6980855909 Ag Ag (1) 9 36 0.1262901630 3.4365584100 Bg Bg (4) 10 24 0.2576855995 7.0120395202 Bu Bu (3) 11 5 0.3357440667 9.1361359321 Ag Ag (1) 12 25 0.3666656191 9.9775610930 Bu Bu (3) 13 6 0.4172950777 11.3552700734 Ag Ag (1) 14 26 0.4615759086 12.5602226878 Bu Bu (3) 15 17 0.4798835722 13.0584036521 Au Au (2) 16 7 0.5380916671 14.6423395133 Ag Ag (1) 17 37 0.5812219567 15.8159840472 Bg Bg (4) 18 27 0.7336223708 19.9630443729 Bu Bu (3) 19 8 0.7498007816 20.4032849469 Ag Ag (1) 20 28 1.0542023765 28.6865418209 Bu Bu (3) 21 29 1.1683824499 31.7935652212 Bu Bu (3) 22 9 1.2313379041 33.5066843626 Ag Ag (1) 23 18 1.2856220006 34.9838419176 Au Au (2) 24 38 1.3070922346 35.5680815066 Bg Bg (4) 25 10 1.4661463394 39.8961994592 Ag Ag (1) 26 30 1.4758267991 40.1596203331 Bu Bu (3) 27 19 1.5715605873 42.7646906496 Au Au (2) 28 11 1.7922214828 48.7692284396 Ag Ag (1) 29 31 1.8577687454 50.5528748541 Bu Bu (3) 30 39 1.9024619151 51.7690478689 Bg Bg (4) 31 32 2.1109304254 57.4418112511 Bu Bu (3) 32 12 2.1198130039 57.6835204951 Ag Ag (1) 33 20 2.2135642760 60.2346433619 Au Au (2) 34 40 2.3361194120 63.5695656793 Bg Bg (4) 35 13 2.4121357565 65.6380926490 Ag Ag (1) 36 33 2.5553334509 69.5347321744 Bu Bu (3) 37 34 2.8934983784 78.7367436206 Bu Bu (3) 38 14 2.9465953126 80.1815965806 Ag Ag (1) 39 15 23.8009588159 647.6623613228 Ag Ag (1) 40 35 24.1355531092 656.7672100707 Bu Bu (3) VSCF finished. @CHECKOUT-I, Total execution time : 0.0500 seconds. in runit xvscf 0 scf called here for findif GETMEM: Allocated 24 MB of memory in. Full RHF integral transformation Transformation of IIII integrals : 1 pass through the AO integral file was required. 14760 AO integrals were read. 14760 MO integrals were written to HF2. Transformation of IIJJ integrals : 1 pass through the AO integral file was required. 21825 AO integrals were read. 21825 MO integrals were written to HF2. Transformation of IJIJ integrals : 1 pass through the AO integral file was required. 37150 AO integrals were read. 37150 MO integrals were written to HF2. Transformation of IJKL integrals : 1 pass through the AO integral file was required. 16875 AO integrals were read. 16875 MO integrals were written to HF2. Summary of active molecular orbitals: ------------------------------------------------------------------------ Index Eigenvalue Symmetry Index Eigenvalue Symmetry ------------------------------------------------------------------------ 1 -11.3089922 1 21 1.2856220 2 2 -1.0022465 1 22 1.5715606 2 3 -0.5856791 1 23 2.2135643 2 4 -0.3795340 2 24 0.2576856 3 5 -11.3077907 3 25 0.3666656 3 6 -0.7654371 3 26 0.4615759 3 7 -0.4160778 3 27 0.7336224 3 8 0.0256540 1 28 1.0542024 3 9 0.3357441 1 29 1.1683824 3 10 0.4172951 1 30 1.4758268 3 11 0.5380917 1 31 1.8577687 3 12 0.7498008 1 32 2.1109304 3 13 1.2313379 1 33 2.5553335 3 14 1.4661463 1 34 2.8934984 3 15 1.7922215 1 35 24.1355531 3 16 2.1198130 1 36 0.1262902 4 17 2.4121358 1 37 0.5812220 4 18 2.9465953 1 38 1.3070922 4 19 23.8009588 1 39 1.9024619 4 20 0.4798836 2 40 2.3361194 4 ------------------------------------------------------------------------ @CHECKOUT-I, Total execution time : 0.0700 seconds. in runit xvtran 0 GETMEM: Allocated 24 MB of memory in. @GMOIAA-I, Processing MO integrals for spin case AA. @GMOIAA-I, Generation of integral list completed. TYPE NUMBER ---- -------- PPPP 41773 PPPH 34808 PPHH 7489 PHPH 4477 PHHH 1915 HHHH 148 TOTAL 90610 @FORMT2-I, Second-order MBPT correlation energies: ---------------------------------------------- E(SCF) = -76.726285359764 a.u. E2(AA) = -0.036523027842 a.u. E2(AB) = -0.253277670312 a.u. E2(TOT) = -0.326323725997 a.u. Total MBPT(2) energy = -77.052609085761 a.u. ---------------------------------------------- Largest T2 amplitudes for spin case AB: _ _ _ _ _ _ i j a b i j a b i j a b ----------------------------------------------------------------------------- [ 7 7 8 8]-0.13697 [ 4 4 36 36]-0.09872 [ 7 4 8 36]-0.08986 [ 4 7 36 8]-0.08986 [ 4 4 37 36]-0.04072 [ 4 4 36 37]-0.04072 [ 7 3 8 27]-0.03658 [ 3 7 27 8]-0.03658 [ 7 7 11 8] 0.03599 [ 7 7 8 11] 0.03599 [ 7 4 8 37]-0.03536 [ 4 7 37 8]-0.03536 [ 4 3 36 27]-0.03265 [ 3 4 27 36]-0.03265 [ 4 4 20 20]-0.03213 ----------------------------------------------------------------------------- Norm of T2AB vector ( 14747 symmetry allowed elements): 0.3490781598. ----------------------------------------------------------------------------- @CHECKOUT-I, Total execution time : 0.0500 seconds. in runit xintprc 0 GETMEM: Allocated 24 MB of memory in. Property integrals will be calculated. -------------------------------------------------------------- Property evaluated at Property type X Y Z -------------------------------------------------------------- Dipole moment ---- ---- ---- Quadrupole moment ---- ---- ---- Octopole moment ---- ---- ---- Relativisitic corr. ---- ---- ---- Second moment 0.0000000 0.0000000 0.0000000 Electron density 1.3050199 0.2313828 0.0000000 Electron density -1.3050199 -0.2313828 0.0000000 Electron density 2.6635451 -1.3498462 0.0000000 Electron density -2.6635451 1.3498462 0.0000000 Field gradient 1.3050199 0.2313828 0.0000000 Field gradient -1.3050199 -0.2313828 0.0000000 Field gradient 2.6635451 -1.3498462 0.0000000 Field gradient -2.6635451 1.3498462 0.0000000 Potential 1.3050199 0.2313828 0.0000000 Potential -1.3050199 -0.2313828 0.0000000 Potential 2.6635451 -1.3498462 0.0000000 Potential -2.6635451 1.3498462 0.0000000 -------------------------------------------------------------- @CHECKOUT-I, Total execution time : 0.2400 seconds. in runit xvprop 0 GETMEM: Allocated 24 MB of memory in. CC2 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 ----------------------------------------------------------------------------- [ 7 7 8 8]-0.13697 [ 4 4 36 36]-0.09872 [ 7 4 8 36]-0.08986 [ 4 7 36 8]-0.08986 [ 4 4 37 36]-0.04072 [ 4 4 36 37]-0.04072 [ 7 3 8 27]-0.03658 [ 3 7 27 8]-0.03658 [ 7 7 11 8] 0.03599 [ 7 7 8 11] 0.03599 [ 7 4 8 37]-0.03536 [ 4 7 37 8]-0.03536 [ 4 3 36 27]-0.03265 [ 3 4 27 36]-0.03265 [ 4 4 20 20]-0.03213 ----------------------------------------------------------------------------- Norm of T2AB vector ( 14747 symmetry allowed elements): 0.3490781598. ----------------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0365230 a.u. The AB contribution to the correlation energy is: -0.2532777 a.u. The total correlation energy is -0.326323725997 a.u. W(mnij) AB contribution = 0.0000000000 a.u. W(abef) AB contribution = 0.0000000000 a.u. W(mbej) AB contribution = 0.0000000000 a.u. After 1 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0007707574 0.0307249258 4 20 T2 AA 0.0000000000 0.0000000000 7 4 36 12 T2 AB 0.0000000000 0.0000000000 1 1 8 8 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0365091 a.u. The AB contribution to the correlation energy is: -0.2530357 a.u. The total correlation energy is -0.326053900803 a.u. Convergence information after 1 iterations: Largest element of residual vector : 0.30724926E-01. Largest element of DIIS residual : 0.30724926E-01. W(mnij) AB contribution = 0.0000053191 a.u. W(abef) AB contribution = 0.0000042014 a.u. W(mbej) AB contribution = 0.0001257907 a.u. After 2 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0001514017-0.0053114551 2 8 T2 AA 0.0000023626 0.0035245994 7 4 36 8 T2 AB 0.0000013233-0.0087741248 7 7 8 8 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0375397 a.u. The AB contribution to the correlation energy is: -0.2586433 a.u. The total correlation energy is -0.333722779285 a.u. Convergence information after 2 iterations: Largest element of residual vector : -0.87741248E-02. Largest element of DIIS residual : -0.89115411E-02. W(mnij) AB contribution = 0.0000101377 a.u. W(abef) AB contribution = 0.0000080651 a.u. W(mbej) AB contribution = 0.0001650114 a.u. After 3 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0001219292-0.0047309752 2 8 T2 AA 0.0000003769 0.0005395154 7 4 36 8 T2 AB 0.0000002185-0.0016143299 7 7 8 8 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0377144 a.u. The AB contribution to the correlation energy is: -0.2594886 a.u. The total correlation energy is -0.334917376606 a.u. Convergence information after 3 iterations: Largest element of residual vector : -0.47309752E-02. Largest element of DIIS residual : -0.22586508E-02. W(mnij) AB contribution = 0.0000216088 a.u. W(abef) AB contribution = 0.0000171091 a.u. W(mbej) AB contribution = 0.0002392630 a.u. After 4 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000221025-0.0013403689 3 8 T2 AA 0.0000000927-0.0000665504 6 4 36 8 T2 AB 0.0000000554-0.0002489195 7 7 8 8 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0379464 a.u. The AB contribution to the correlation energy is: -0.2606811 a.u. The total correlation energy is -0.336573973787 a.u. Convergence information after 4 iterations: Largest element of residual vector : -0.13403689E-02. Largest element of DIIS residual : -0.92533481E-03. W(mnij) AB contribution = 0.0000230555 a.u. W(abef) AB contribution = 0.0000182116 a.u. W(mbej) AB contribution = 0.0002484035 a.u. After 5 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000084861-0.0005788305 3 8 T2 AA 0.0000000394-0.0000543503 6 4 36 8 T2 AB 0.0000000193 0.0000708283 7 6 8 8 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0379603 a.u. The AB contribution to the correlation energy is: -0.2607263 a.u. The total correlation energy is -0.336646967365 a.u. Convergence information after 5 iterations: Largest element of residual vector : -0.57883047E-03. Largest element of DIIS residual : -0.33000823E-03. Largest T1 amplitudes for spin case AA: i a i a i a ----------------------------------------------------------------------------- [ 4 20 ] 0.03986 [ 2 8 ]-0.03537 [ 7 26 ] 0.03531 [ 7 27 ]-0.03270 [ 3 8 ]-0.02555 [ 4 22 ] 0.01472 [ 7 30 ] 0.01359 [ 7 29 ]-0.01303 [ 4 21 ] 0.01184 [ 3 11 ] 0.01084 [ 3 9 ] 0.00800 [ 2 11 ] 0.00750 [ 6 27 ] 0.00652 [ 3 16 ] 0.00625 [ 7 25 ] 0.00495 ----------------------------------------------------------------------------- Norm of T1AA vector ( 76 symmetry allowed elements): 0.0839592971. ----------------------------------------------------------------------------- Largest T2 amplitudes for spin case AB: _ _ _ _ _ _ i j a b i j a b i j a b ----------------------------------------------------------------------------- [ 7 7 8 8]-0.15009 [ 4 4 36 36]-0.10264 [ 7 4 8 36]-0.09632 [ 4 7 36 8]-0.09632 [ 4 4 37 36]-0.04474 [ 4 4 36 37]-0.04474 [ 7 7 11 8] 0.04139 [ 7 7 8 11] 0.04139 [ 7 4 8 37]-0.04019 [ 4 7 37 8]-0.04019 [ 7 3 8 27]-0.03992 [ 3 7 27 8]-0.03992 [ 4 3 36 27]-0.03461 [ 3 4 27 36]-0.03461 [ 4 4 37 37]-0.03244 ----------------------------------------------------------------------------- Norm of T2AB vector ( 14747 symmetry allowed elements): 0.3668592053. ----------------------------------------------------------------------------- W(mnij) AB contribution = 0.0000234973 a.u. W(abef) AB contribution = 0.0000185353 a.u. W(mbej) AB contribution = 0.0002517232 a.u. After 6 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000033153-0.0002319992 3 8 T2 AA 0.0000000134-0.0000190212 6 4 36 8 T2 AB 0.0000000067 0.0000270444 6 7 8 8 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0379637 a.u. The AB contribution to the correlation energy is: -0.2607324 a.u. The total correlation energy is -0.336659737388 a.u. Convergence information after 6 iterations: Largest element of residual vector : -0.23199924E-03. Largest element of DIIS residual : -0.11372367E-03. W(mnij) AB contribution = 0.0000236348 a.u. W(abef) AB contribution = 0.0000186358 a.u. W(mbej) AB contribution = 0.0002532672 a.u. After 7 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000008110-0.0000479411 3 8 T2 AA 0.0000000075-0.0000104400 6 4 36 8 T2 AB 0.0000000039 0.0000175978 7 6 8 8 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0379650 a.u. The AB contribution to the correlation energy is: -0.2607320 a.u. The total correlation energy is -0.336662017901 a.u. Convergence information after 7 iterations: Largest element of residual vector : -0.47941123E-04. Largest element of DIIS residual : 0.16434271E-04. W(mnij) AB contribution = 0.0000236419 a.u. W(abef) AB contribution = 0.0000186406 a.u. W(mbej) AB contribution = 0.0002536001 a.u. After 8 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000002621-0.0000139787 3 8 T2 AA 0.0000000007-0.0000008825 6 4 36 8 T2 AB 0.0000000005 0.0000022348 7 7 8 8 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0379651 a.u. The AB contribution to the correlation energy is: -0.2607304 a.u. The total correlation energy is -0.336660665638 a.u. Convergence information after 8 iterations: Largest element of residual vector : -0.13978744E-04. Largest element of DIIS residual : 0.62732754E-05. W(mnij) AB contribution = 0.0000236535 a.u. W(abef) AB contribution = 0.0000186499 a.u. W(mbej) AB contribution = 0.0002537451 a.u. After 9 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000623 0.0000021910 2 8 T2 AA 0.0000000005-0.0000005265 6 4 36 8 T2 AB 0.0000000002 0.0000008487 7 6 8 8 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0379653 a.u. The AB contribution to the correlation energy is: -0.2607305 a.u. The total correlation energy is -0.336661168632 a.u. Convergence information after 9 iterations: Largest element of residual vector : 0.21910347E-05. Largest element of DIIS residual : 0.19292364E-05. W(mnij) AB contribution = 0.0000236521 a.u. W(abef) AB contribution = 0.0000186491 a.u. W(mbej) AB contribution = 0.0002537448 a.u. After 10 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000267-0.0000014227 3 8 T2 AA 0.0000000001 0.0000000844 7 3 24 8 T2 AB 0.0000000001 0.0000001179 7 6 8 8 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0379653 a.u. The AB contribution to the correlation energy is: -0.2607304 a.u. The total correlation energy is -0.336661091722 a.u. Convergence information after 10 iterations: Largest element of residual vector : -0.14226800E-05. Largest element of DIIS residual : -0.45839747E-06. Largest T1 amplitudes for spin case AA: i a i a i a ----------------------------------------------------------------------------- [ 4 20 ] 0.03982 [ 2 8 ]-0.03532 [ 7 26 ] 0.03528 [ 7 27 ]-0.03263 [ 3 8 ]-0.02612 [ 4 22 ] 0.01473 [ 7 30 ] 0.01358 [ 7 29 ]-0.01302 [ 4 21 ] 0.01187 [ 3 11 ] 0.01095 [ 3 9 ] 0.00797 [ 2 11 ] 0.00749 [ 6 27 ] 0.00651 [ 3 16 ] 0.00626 [ 7 25 ] 0.00495 ----------------------------------------------------------------------------- Norm of T1AA vector ( 76 symmetry allowed elements): 0.0840700987. ----------------------------------------------------------------------------- Largest T2 amplitudes for spin case AB: _ _ _ _ _ _ i j a b i j a b i j a b ----------------------------------------------------------------------------- [ 7 7 8 8]-0.15007 [ 4 4 36 36]-0.10264 [ 7 4 8 36]-0.09632 [ 4 7 36 8]-0.09632 [ 4 4 37 36]-0.04473 [ 4 4 36 37]-0.04473 [ 7 7 11 8] 0.04139 [ 7 7 8 11] 0.04139 [ 7 4 8 37]-0.04018 [ 4 7 37 8]-0.04018 [ 7 3 8 27]-0.03994 [ 3 7 27 8]-0.03994 [ 4 3 36 27]-0.03463 [ 3 4 27 36]-0.03463 [ 4 4 37 37]-0.03243 ----------------------------------------------------------------------------- Norm of T2AB vector ( 14747 symmetry allowed elements): 0.3668470090. ----------------------------------------------------------------------------- W(mnij) AB contribution = 0.0000236538 a.u. W(abef) AB contribution = 0.0000186505 a.u. W(mbej) AB contribution = 0.0002537616 a.u. After 11 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000066-0.0000002782 3 8 T2 AA 0.0000000000 0.0000000238 7 2 27 8 T2 AB 0.0000000000-0.0000001034 7 7 8 8 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0379654 a.u. The AB contribution to the correlation energy is: -0.2607305 a.u. The total correlation energy is -0.336661215673 a.u. Convergence information after 11 iterations: Largest element of residual vector : -0.27824292E-06. Largest element of DIIS residual : -0.18774179E-06. W(mnij) AB contribution = 0.0000236543 a.u. W(abef) AB contribution = 0.0000186509 a.u. W(mbej) AB contribution = 0.0002537647 a.u. After 12 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000027-0.0000001594 3 8 T2 AA 0.0000000000 0.0000000075 7 6 9 8 T2 AB 0.0000000000-0.0000000178 7 7 8 8 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0379654 a.u. The AB contribution to the correlation energy is: -0.2607305 a.u. The total correlation energy is -0.336661249330 a.u. Convergence information after 12 iterations: Largest element of residual vector : -0.15941791E-06. Largest element of DIIS residual : -0.40183107E-07. W(mnij) AB contribution = 0.0000236545 a.u. W(abef) AB contribution = 0.0000186511 a.u. W(mbej) AB contribution = 0.0002537664 a.u. After 13 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000009-0.0000000615 3 8 T2 AA 0.0000000000-0.0000000016 4 3 36 24 T2 AB 0.0000000000-0.0000000037 7 7 8 8 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0379654 a.u. The AB contribution to the correlation energy is: -0.2607305 a.u. The total correlation energy is -0.336661268517 a.u. Convergence information after 13 iterations: Largest element of residual vector : -0.61509841E-07. Largest element of DIIS residual : -0.19992527E-07. W(mnij) AB contribution = 0.0000236546 a.u. W(abef) AB contribution = 0.0000186511 a.u. W(mbej) AB contribution = 0.0002537669 a.u. After 14 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000002-0.0000000156 3 8 T2 AA 0.0000000000-0.0000000014 6 4 36 8 T2 AB 0.0000000000 0.0000000022 7 7 8 8 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0379654 a.u. The AB contribution to the correlation energy is: -0.2607305 a.u. The total correlation energy is -0.336661272165 a.u. Convergence information after 14 iterations: Largest element of residual vector : -0.15608507E-07. Largest element of DIIS residual : -0.22856267E-08. W(mnij) AB contribution = 0.0000236546 a.u. W(abef) AB contribution = 0.0000186511 a.u. W(mbej) AB contribution = 0.0002537670 a.u. After 15 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000001-0.0000000036 3 8 T2 AA 0.0000000000-0.0000000001 7 4 36 10 T2 AB 0.0000000000 0.0000000002 7 7 10 8 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0379654 a.u. The AB contribution to the correlation energy is: -0.2607305 a.u. The total correlation energy is -0.336661272542 a.u. Convergence information after 15 iterations: Largest element of residual vector : -0.35656872E-08. Largest element of DIIS residual : 0.88188352E-09. Largest T1 amplitudes for spin case AA: i a i a i a ----------------------------------------------------------------------------- [ 4 20 ] 0.03982 [ 2 8 ]-0.03532 [ 7 26 ] 0.03528 [ 7 27 ]-0.03263 [ 3 8 ]-0.02613 [ 4 22 ] 0.01473 [ 7 30 ] 0.01358 [ 7 29 ]-0.01302 [ 4 21 ] 0.01187 [ 3 11 ] 0.01095 [ 3 9 ] 0.00797 [ 2 11 ] 0.00749 [ 6 27 ] 0.00651 [ 3 16 ] 0.00626 [ 7 25 ] 0.00495 ----------------------------------------------------------------------------- Norm of T1AA vector ( 76 symmetry allowed elements): 0.0840707418. ----------------------------------------------------------------------------- Largest T2 amplitudes for spin case AB: _ _ _ _ _ _ i j a b i j a b i j a b ----------------------------------------------------------------------------- [ 7 7 8 8]-0.15007 [ 4 4 36 36]-0.10264 [ 7 4 8 36]-0.09632 [ 4 7 36 8]-0.09632 [ 4 4 37 36]-0.04473 [ 4 4 36 37]-0.04473 [ 7 7 11 8] 0.04139 [ 7 7 8 11] 0.04139 [ 7 4 8 37]-0.04018 [ 4 7 37 8]-0.04018 [ 7 3 8 27]-0.03994 [ 3 7 27 8]-0.03994 [ 4 3 36 27]-0.03463 [ 3 4 27 36]-0.03463 [ 4 4 37 37]-0.03243 ----------------------------------------------------------------------------- Norm of T2AB vector ( 14747 symmetry allowed elements): 0.3668472248. ----------------------------------------------------------------------------- W(mnij) AB contribution = 0.0000236546 a.u. W(abef) AB contribution = 0.0000186511 a.u. W(mbej) AB contribution = 0.0002537670 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 7 24 T2 AA 0.0000000000-0.0000000001 6 4 36 8 T2 AB 0.0000000000 0.0000000001 7 6 8 8 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0379654 a.u. The AB contribution to the correlation energy is: -0.2607305 a.u. The total correlation energy is -0.336661272582 a.u. Convergence information after 16 iterations: Largest element of residual vector : -0.31546433E-09. Largest element of DIIS residual : -0.32851004E-09. W(mnij) AB contribution = 0.0000236546 a.u. W(abef) AB contribution = 0.0000186511 a.u. W(mbej) AB contribution = 0.0002537670 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 2 8 T2 AA 0.0000000000 0.0000000000 6 4 36 8 T2 AB 0.0000000000 0.0000000000 7 6 8 8 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0379654 a.u. The AB contribution to the correlation energy is: -0.2607305 a.u. The total correlation energy is -0.336661272550 a.u. Convergence information after 17 iterations: Largest element of residual vector : 0.13236351E-09. Largest element of DIIS residual : -0.65316621E-10. W(mnij) AB contribution = 0.0000236546 a.u. W(abef) AB contribution = 0.0000186511 a.u. W(mbej) AB contribution = 0.0002537670 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 7 24 T2 AA 0.0000000000 0.0000000000 7 4 36 8 T2 AB 0.0000000000 0.0000000000 2 7 25 8 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0379654 a.u. The AB contribution to the correlation energy is: -0.2607305 a.u. The total correlation energy is -0.336661272543 a.u. Convergence information after 18 iterations: Largest element of residual vector : -0.34366655E-10. Largest element of DIIS residual : -0.22257928E-10. Amplitude equations converged in 18iterations. The AA contribution to the correlation energy is: -0.0379654 a.u. The AB contribution to the correlation energy is: -0.2607305 a.u. The total correlation energy is -0.336661272540 a.u. The CC iterations have converged. Summary of iterative solution of CC equations ----------------------------------------------------------- Correlation Total Iteration Energy Energy ----------------------------------------------------------- 0 -0.326323725997 -77.052609085761 DIIS 1 -0.326053900803 -77.052339260567 DIIS 2 -0.333722779285 -77.060008139048 DIIS 3 -0.334917376606 -77.061202736369 DIIS 4 -0.336573973787 -77.062859333550 DIIS 5 -0.336646967365 -77.062932327129 DIIS 6 -0.336659737388 -77.062945097152 DIIS 7 -0.336662017901 -77.062947377665 DIIS 8 -0.336660665638 -77.062946025402 DIIS 9 -0.336661168632 -77.062946528395 DIIS 10 -0.336661091722 -77.062946451486 DIIS 11 -0.336661215673 -77.062946575436 DIIS 12 -0.336661249330 -77.062946609093 DIIS 13 -0.336661268517 -77.062946628281 DIIS 14 -0.336661272165 -77.062946631929 DIIS 15 -0.336661272542 -77.062946632306 DIIS 16 -0.336661272582 -77.062946632346 DIIS 17 -0.336661272550 -77.062946632314 DIIS 18 -0.336661272540 -77.062946632304 DIIS ----------------------------------------------------------- A miracle has come to pass. The CC iterations have converged. @CHECKOUT-I, Total execution time : 0.8300 seconds. in runit xvcc 0 GETMEM: Allocated 24 MB of memory in. Hbar is calculated for a CC2 wave function. @hbarijka: xnorm( 1 ) = 0.899729803701437 @hbarijka: xnorm( 4 ) = 3.62398439341199 Calculation of Hbar completed. @CHECKOUT-I, Total execution time : 0.1000 seconds. in runit xlambda 0 GETMEM: Allocated 24 MB of memory in. EOMEE-CC2 excitation energies will be evaluated. @SETMET-I, Maximum overlap method used for root searches. @PARSEINP-I, Input particle-hole excitations used as initial guesses. @PARSEINP-I, Starting vectors supplied for 1 roots. ----------------------------------------------------------------------- Root Element I J A B Spin Case Weight ----------------------------------------------------------------------- 1 1 4 0 8 0 AA 1.0000 Guess vectors transform as symmetry 2. ----------------------------------------------------------------------- @SETMET-I, VPROP property integrals are used. @SETMET-I, A total of 1 final states will be studied. Summary of active alpha molecular orbitals: ------------------------------------------------------------------------------ Orbital Symm. Eigenvalue ------------------------------------------------------------------------------ 1 1 -11.3090 1.735 0.086 0.032 0.302 0.000 0.000 2 1 -1.0022 1.953 0.941 0.814 -0.244 0.000 0.000 3 1 -0.5857 5.083 1.088 0.562 -1.259 0.000 0.000 4 2 -0.3795 2.110 0.897 2.561 0.178 0.000 0.000 5 3 -11.3078 1.736 0.086 0.032 0.302 0.000 0.000 6 3 -0.7654 5.615 1.231 0.704 -1.421 0.000 0.000 7 3 -0.4161 2.623 2.602 0.898 1.180 0.000 0.000 8 1 0.0257 5.123 3.012 1.008 1.564 0.000 0.000 9 1 0.3357 5.227 8.178 2.084 -0.084 0.000 0.000 10 1 0.4173 12.393 2.399 2.116 -0.587 0.000 0.000 11 1 0.5381 5.829 5.843 2.136 1.955 0.000 0.000 12 1 0.7498 3.833 1.551 3.227 0.123 0.000 0.000 13 1 1.2313 7.184 4.125 0.992 -3.442 0.000 0.000 14 1 1.4661 6.324 2.235 0.803 -1.655 0.000 0.000 15 1 1.7922 3.929 1.767 1.185 -0.803 0.000 0.000 16 1 2.1198 4.618 1.650 0.648 -0.517 0.000 0.000 17 1 2.4121 6.008 2.016 0.398 -2.259 0.000 0.000 18 1 2.9466 4.708 2.034 0.474 -1.094 0.000 0.000 19 1 23.8010 1.789 0.147 0.098 0.285 0.000 0.000 20 2 0.4799 3.211 2.227 6.615 0.202 0.000 0.000 21 2 1.2856 5.078 1.268 1.217 -1.748 0.000 0.000 22 2 1.5716 3.345 1.135 1.131 0.137 0.000 0.000 23 2 2.2136 4.231 1.634 1.203 -1.381 0.000 0.000 24 3 0.2577 16.132 3.328 2.520 0.919 0.000 0.000 25 3 0.3667 9.849 3.950 1.888 -1.535 0.000 0.000 26 3 0.4616 2.281 7.274 2.944 0.020 0.000 0.000 27 3 0.7336 3.374 1.066 0.812 0.164 0.000 0.000 28 3 1.0542 7.242 2.595 2.305 -0.428 0.000 0.000 29 3 1.1684 7.301 3.564 1.291 -1.950 0.000 0.000 30 3 1.4758 5.499 1.821 0.898 -0.931 0.000 0.000 31 3 1.8578 5.721 2.013 0.534 -1.819 0.000 0.000 32 3 2.1109 5.600 2.324 0.900 -1.944 0.000 0.000 33 3 2.5553 4.097 1.127 0.525 0.007 0.000 0.000 34 3 2.8935 5.482 2.053 0.540 -2.193 0.000 0.000 35 3 24.1356 1.830 0.149 0.086 0.303 0.000 0.000 36 4 0.1263 4.770 1.308 3.546 0.535 0.000 0.000 37 4 0.5812 5.819 1.784 5.016 0.790 0.000 0.000 38 4 1.3071 4.300 1.618 1.197 -1.272 0.000 0.000 39 4 1.9025 4.804 1.721 1.377 -1.655 0.000 0.000 40 4 2.3361 3.648 0.753 1.171 0.134 0.000 0.000 ------------------------------------------------------------------------------ @DOEOMEE-I, Excitation energies computed by the EOMEE-CC2/CC2-LR method. @DOEOMEE-I, right-hand eigenvectors will be computed. Beginning symmetry block 2. 1 roots requested. @DOEOMEE-I, Matrix dimension for diagonalization: 11973 ________________________________________________________________________ Subspace Eigenvalue Iteration Dimension (a.u.) (eV) Overlap Residual ________________________________________________________________________ @NEWGES-I, Using user-supplied guess. newges 1 1 0.2091275D+00 0.5690694D+01 .000000D+00 .223217D+00 2 2 0.1412605D+00 0.3843925D+01 .973733D+00 .659232D-01 3 3 0.1393240D+00 0.3791228D+01 .998707D+00 .208545D-01 4 4 0.1390513D+00 0.3783810D+01 .999768D+00 .429337D-02 L-O-C-K-I-N-G O-N R-O-O-T 5 5 0.1390692D+00 0.3784295D+01 .999990D+00 .136472D-02 6 6 0.1390606D+00 0.3784061D+01 .999998D+00 .420352D-03 7 7 0.1390588D+00 0.3784012D+01 .100000D+01 .987729D-04 8 8 0.1390588D+00 0.3784013D+01 .100000D+01 .332275D-04 9 9 0.1390587D+00 0.3784011D+01 .100000D+01 .803099D-05 10 10 0.1390587D+00 0.3784011D+01 .100000D+01 .244500D-05 11 11 0.1390588D+00 0.3784011D+01 .100000D+01 .654452D-06 12 12 0.1390588D+00 0.3784011D+01 .100000D+01 .118410D-06 13 13 0.1390588D+00 0.3784011D+01 .100000D+01 .227718D-07 14 14 0.1390588D+00 0.3784011D+01 .100000D+01 .423985D-08 15 15 0.1390588D+00 0.3784011D+01 .100000D+01 .100040D-08 16 16 0.1390588D+00 0.3784011D+01 .100000D+01 .221012D-09 17 17 0.1390588D+00 0.3784011D+01 .100000D+01 .661446D-10 Converged eigenvalue: 0.139058756810518 a.u. Total EOMEE-CC2 electronic energy -76.923887875493663 a.u. 4 0 8 0 0.6879075827 AA 4 0 11 0 -0.0845732700 AA 7 0 36 0 -0.0608974843 AA 4 0 12 0 0.0286682594 AA 4 0 10 0 0.0230628104 AA 7 4 8 27 0.0217085352 ABAB 4 7 27 8 0.0217085352 ABAB 7 4 8 26 -0.0194948828 ABAB 4 7 26 8 -0.0194948828 ABAB 4 4 36 26 -0.0184663569 ABAB 4 4 26 36 -0.0184663569 ABAB 7 4 8 30 -0.0182871117 ABAB 4 7 30 8 -0.0182871117 ABAB 7 0 37 0 -0.0156246308 AA 4 4 20 11 0.0155587592 ABAB 4 4 11 20 0.0155587592 ABAB 7 4 8 29 0.0153908585 ABAB 4 7 29 8 0.0153908585 ABAB 4 4 22 8 -0.0153357412 ABAB 4 4 8 22 -0.0153357412 ABAB 4 4 36 27 0.0146244140 ABAB 4 4 27 36 0.0146244140 ABAB 6 2 36 8 0.0142913482 ABAB 2 6 8 36 0.0142913482 ABAB 7 4 26 11 0.0135167658 ABAB 4 7 11 26 0.0135167658 ABAB 7 4 8 25 -0.0134075966 ABAB 4 7 25 8 -0.0134075966 ABAB 4 2 12 8 -0.0129839177 ABAB 2 4 8 12 -0.0129839177 ABAB Eigenvector is saved on CCRE_2_1 @RNORM-I, Processing right-hand wavefunction. lenc2ab 11934 18 1 0.1390588D+00 0.3784011D+01 .000000D+00 .336073D-01 19 2 0.1390588D+00 0.3784011D+01 .999677D+00 .184380D-01 20 3 0.1390588D+00 0.3784011D+01 .999988D+00 .631920D-02 21 4 0.1390588D+00 0.3784011D+01 .999998D+00 .172547D-02 22 5 0.1390588D+00 0.3784011D+01 .999998D+00 .367339D-03 23 6 0.1390588D+00 0.3784011D+01 .100000D+01 .152558D-03 24 7 0.1390588D+00 0.3784011D+01 .100000D+01 .300229D-04 25 8 0.1390588D+00 0.3784011D+01 .100000D+01 .766492D-05 26 9 0.1390588D+00 0.3784011D+01 .100000D+01 .277207D-05 27 10 0.1390588D+00 0.3784011D+01 .100000D+01 .642062D-06 28 11 0.1390588D+00 0.3784011D+01 .100000D+01 .864964D-07 29 12 0.1390588D+00 0.3784011D+01 .100000D+01 .207656D-07 30 13 0.1390588D+00 0.3784011D+01 .100000D+01 .504268D-08 31 14 0.1390588D+00 0.3784011D+01 .100000D+01 .106809D-08 32 15 0.1390588D+00 0.3784011D+01 .100000D+01 .238372D-09 33 16 0.1390588D+00 0.3784011D+01 .100000D+01 .665027D-10 Converged eigenvalue: 0.139058756810546 a.u. Total EOMEE-CC2 electronic energy -76.923887875493637 a.u. 4 0 8 0 0.6886160042 AA 4 0 11 0 -0.0725219100 AA 7 0 36 0 -0.0687761601 AA 4 0 12 0 0.0239064258 AA 7 4 8 27 0.0212990019 ABAB 4 7 27 8 0.0212990019 ABAB 7 4 8 26 -0.0203168638 ABAB 4 7 26 8 -0.0203168638 ABAB 4 4 36 26 -0.0199240717 ABAB 4 4 26 36 -0.0199240717 ABAB 4 0 10 0 0.0197323425 AA 7 4 8 30 -0.0178617201 ABAB 4 7 30 8 -0.0178617201 ABAB 7 0 37 0 -0.0168756864 AA 4 4 20 11 0.0164880072 ABAB 4 4 11 20 0.0164880072 ABAB 7 4 8 29 0.0149506187 ABAB 4 7 29 8 0.0149506187 ABAB 6 0 36 0 -0.0147982165 AA 4 4 22 8 -0.0146233938 ABAB 4 4 8 22 -0.0146233938 ABAB 7 4 26 11 0.0144324911 ABAB 4 7 11 26 0.0144324911 ABAB 6 2 36 8 0.0143223683 ABAB 2 6 8 36 0.0143223683 ABAB 7 4 8 25 -0.0137576756 ABAB 4 7 25 8 -0.0137576756 ABAB 4 4 36 27 0.0137415319 ABAB 4 4 27 36 0.0137415319 ABAB 4 2 12 8 -0.0134411892 ABAB Eigenvector is saved on CCLE_2_1 lenc2ab 11934 <0|PSI> = 0.0000000 = 0.9698757 = 0.0301243 1.00000000000000 should be one One-density contributions to E = 0.468738918021288 Sum of reference state and one-density contributions to E = -76.2575464417424 @CALCXI-I, Norm of xi amplitudes: 1.3891723387. @CLCZETA2-I, Using DIIS algorithm to solve ZETA equations. Convergence criterion : .10000D-09. Maximum subspace dimension : 5. Maximum number of iterations : 50. ----------------------------------------------------------------------- R E S I D U A L ----------------------------------------------------------------------- Subspace Current DIIS Iteration Dimension Iterate Extrapolant ----------------------------------------------------------------------- RMS Max RMS Max ----------------------------------------------------------------------- 1 1 0.4527170E-010.9600496E-02 0.4527170E-010.9600496E-02 2 2 0.1502923E-010.2598081E-02 0.1482930E-010.2537930E-02 3 3 0.5660024E-020.1172297E-02 0.3042719E-020.8844374E-03 4 4 0.1864791E-020.5067753E-03 0.1168117E-020.2373476E-03 5 5 0.5389257E-030.1554630E-03 0.2737017E-030.1148216E-03 6 5 0.1711298E-030.2461051E-04 0.1142231E-030.2634123E-04 7 5 0.6128077E-040.1414406E-04 0.2404854E-040.1007191E-04 8 5 0.1696754E-040.3039759E-05 0.1121238E-040.3028640E-05 9 5 0.6900744E-050.1378765E-05 0.2385489E-050.8746850E-06 10 5 0.1601623E-050.3715456E-06 0.9639920E-060.1565066E-06 11 5 0.4269251E-060.8579434E-07 0.2017785E-060.5174398E-07 12 5 0.9872348E-070.1707842E-07 0.5708513E-070.1127880E-07 13 5 0.2841887E-070.3497328E-08 0.1714248E-070.1983310E-08 14 5 0.7628543E-080.9938148E-09 0.2918398E-080.8610829E-09 15 5 0.1421213E-080.2147045E-09 0.9797001E-090.1362618E-09 16 5 0.4659488E-090.7718999E-10 0.2640538E-090.4500022E-10 @CLCZETA2-I, Zeta equations have converged. Most recent DIIS extrapolant used as solution vector. ----------------------------------------------------------------------- norm of zeta amplitudes 0.210409763071949 One-density contributions to E = 0.676404332247727 Sum of reference state and one-density contributions to E = -76.0498810275160 ------------------------------------------------------------------------ Excited state properties ------------------------------------------------------------------------ Dipole moment 0.000000000000 0.000000000000 0.000000000000 Second moment of charge distribution : XX : 43.894237 YY : 15.063106 ZZ : 9.247090 XY : 0.000000 YZ : 0.000000 YZ : 0.000000 Spherical average : 22.734811 ------------------------------------------------------------------------ Response Excited state properties ------------------------------------------------------------------------ Dipole moment 0.000000000000 0.000000000000 0.000000000000 Second moment of charge distribution : XX : 43.831141 YY : 14.974055 ZZ : 9.166704 XY : 0.000000 YZ : 0.000000 YZ : 0.000000 Spherical average : 22.657300 Total one-electron energy 0.6764043322 a.u. in tpdaibj out of tpdaibj @CHECKOUT-I, Total execution time : 1.0200 seconds. in runit xvee 0 GETMEM: Allocated 24 MB of memory in. EOM-CC2 density and intermediates are calculated. The iterative expansion of D(ai) converged after 13 iterations. ---------------------------------------------------------------------- Natural orbital occupation numbers ---------------------------------------------------------------------- 1.99951 1.99950 1.97920 1.97178 1.96049 1.93622 0.99646 0.98428 0.03752 0.02476 0.01674 0.01594 0.01300 0.01014 0.00767 0.00742 0.00619 0.00511 0.00454 0.00362 0.00343 0.00248 0.00242 0.00179 0.00178 0.00120 0.00105 0.00103 0.00064 0.00061 0.00058 0.00053 0.00051 0.00048 0.00041 0.00031 0.00028 0.00016 0.00015 0.00009 Trace of density matrix : 14.0000000000. ---------------------------------------------------------------------- Density calculation successfully completed. @CHECKOUT-I, Total execution time : 0.1400 seconds. in runit xdens 0 GETMEM: Allocated 24 MB of memory in. CC2 MO gammas will be sorted to Mulliken order. @CHECKOUT-I, Total execution time : 0.0400 seconds. in runit xanti 0 GETMEM: Allocated 24 MB of memory in. CC2 MO gammas will be transformed to the AO basis. @CHECKOUT-I, Total execution time : 0.0400 seconds. in runit xbcktrn 0 GETMEM: Allocated 24 MB of memory in. One- and two-electron integral derivatives are calculated for RHF-CC/MBPT gradients and dipole moments. Spherical gaussians are used. 2 types of atoms 2 symmetry operations Reflection in the XY-plane Rotation about the Z-axis 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 1 CGTO's of s type 1 CGTO's of p type 1 CGTO's of d type Atomic type number 2 -------------------- 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 coordinates ------------------------------------ 0 1 2 3 C #1 x 1 0 7 0 C #1 y 2 0 8 0 C #1 z 0 5 0 11 H #2 x 3 0 9 0 H #2 y 4 0 10 0 H #2 z 0 6 0 12 Cartesian Coordinates --------------------- Total number of coordinates: 12 1 C #1 1 x 1.3050199272 2 y 0.2313828126 3 z 0.0000000000 4 C #1 2 x -1.3050199272 5 y -0.2313828126 6 z 0.0000000000 7 H #2 1 x 2.6635451253 8 y -1.3498461865 9 z 0.0000000000 10 H #2 2 x -2.6635451253 11 y 1.3498461865 12 z 0.0000000000 Symmetry Coordinates -------------------- Number of coordinates in each symmetry: 4 2 4 2 Symmetry 1 1 C #1 x 1 - 4 2 C #1 y 2 - 5 3 H #2 x 7 - 10 4 H #2 y 8 - 11 Symmetry 2 5 C #1 z 3 + 6 6 H #2 z 9 + 12 Symmetry 3 7 C #1 x 1 + 4 8 C #1 y 2 + 5 9 H #2 x 7 + 10 10 H #2 y 8 + 11 Symmetry 4 11 C #1 z 3 - 6 12 H #2 z 9 - 12 Symmmetry Orbitals ------------------ Number of orbitals in each symmetry: 16 5 16 5 Symmetry 1 1 C #1 s 1 + 2 2 C #1 s 3 + 4 3 C #1 s 5 + 6 4 C #1 s 7 + 8 5 C #1 x 9 - 10 6 C #1 x 11 - 12 7 C #1 y 13 - 14 8 C #1 y 15 - 16 9 C #1 xx 21 + 22 10 C #1 xy 23 + 24 11 C #1 yy 27 + 28 12 C #1 zz 31 + 32 13 H #2 s 33 + 34 14 H #2 s 35 + 36 15 H #2 x 37 - 38 16 H #2 y 39 - 40 Symmetry 2 17 C #1 z 17 + 18 18 C #1 z 19 + 20 19 C #1 xz 25 - 26 20 C #1 yz 29 - 30 21 H #2 z 41 + 42 Symmetry 3 22 C #1 s 1 - 2 23 C #1 s 3 - 4 24 C #1 s 5 - 6 25 C #1 s 7 - 8 26 C #1 x 9 + 10 27 C #1 x 11 + 12 28 C #1 y 13 + 14 29 C #1 y 15 + 16 30 C #1 xx 21 - 22 31 C #1 xy 23 - 24 32 C #1 yy 27 - 28 33 C #1 zz 31 - 32 34 H #2 s 33 - 34 35 H #2 s 35 - 36 36 H #2 x 37 + 38 37 H #2 y 39 + 40 Symmetry 4 38 C #1 z 17 - 18 39 C #1 z 19 - 20 40 C #1 xz 25 + 26 41 C #1 yz 29 + 30 42 H #2 z 41 - 42 Translational redundant coordinates are : ----------------------------------------- perturbation 1 in 3 (x-translation) perturbation number: 7 perturbation 2 in 3 (y-translation) perturbation number: 8 perturbation 1 in 2 (z-translation) perturbation number: 5 relation for x-direction : 1 = - ( 3 ) relation for y-direction : 2 = - ( 4 ) relation for z-direction : 1 = - ( 2 ) 4 2 4 2 Translational invariance is used. Nuclear repulsion gradient -------------------------- C #1 x -8.9695937662 C #1 y -3.6918380890 H #2 x -2.5288373263 H #2 y 2.3112256682 C #1 1 -4.4847968831 -1.8459190445 0.0000000000 C #1 2 4.4847968831 1.8459190445 0.0000000000 H #2 1 -1.2644186632 1.1556128341 0.0000000000 H #2 2 1.2644186632 -1.1556128341 0.0000000000 Kinetic energy integral gradient -------------------------------- C #1 x -0.7641708730 C #1 y -0.8468421290 H #2 x -0.5597008934 H #2 y 0.6118862744 C #1 1 -0.3820854365 -0.4234210645 0.0000000000 C #1 2 0.3820854365 0.4234210645 0.0000000000 H #2 1 -0.2798504467 0.3059431372 0.0000000000 H #2 2 0.2798504467 -0.3059431372 0.0000000000 Nuclear attraction integral gradient ------------------------------------ C #1 x 20.2792731213 C #1 y 10.4510257451 H #2 x 6.6813936752 H #2 y -6.5608492265 C #1 1 10.1396365606 5.2255128726 0.0000000000 C #1 2 -10.1396365606 -5.2255128726 0.0000000000 H #2 1 3.3406968376 -3.2804246133 0.0000000000 H #2 2 -3.3406968376 3.2804246133 0.0000000000 Reorthonormalization gradient ----------------------------- C #1 x -0.3336800539 C #1 y -0.5349542779 H #2 x -0.2930117623 H #2 y 0.3631660031 C #1 1 -0.1668400269 -0.2674771389 0.0000000000 C #1 2 0.1668400269 0.2674771389 0.0000000000 H #2 1 -0.1465058811 0.1815830016 0.0000000000 H #2 2 0.1465058811 -0.1815830016 0.0000000000 Electronic contributions to dipole moment ----------------------------------------- All components zero by symmetry Conversion factor used: 1 Debye = 2.54177000 a.u. Evaluation of 1e integral derivatives required 0.03 seconds. Sort of Gammas required for CC/MBPT gradients. Sort performed in core. Sort of Gammas required 0.02 seconds. Two-electron integral gradient ------------------------------ C #1 x -10.2118284199 C #1 y -5.3773912595 H #2 x -3.2998436967 H #2 y 3.2745712883 C #1 1 -5.1059142099 -2.6886956298 0.0000000000 C #1 2 5.1059142099 2.6886956298 0.0000000000 H #2 1 -1.6499218484 1.6372856441 0.0000000000 H #2 2 1.6499218484 -1.6372856441 0.0000000000 Evaluation of 2e integral derivatives required 0.61 seconds. Molecular gradient ------------------ C #1 x 0.0000000083 C #1 y -0.0000000102 H #2 x -0.0000000035 H #2 y 0.0000000075 C #1 1 0.0000000041 -0.0000000051 0.0000000000 C #1 2 -0.0000000041 0.0000000051 0.0000000000 H #2 1 -0.0000000017 0.0000000038 0.0000000000 H #2 2 0.0000000017 -0.0000000038 0.0000000000 Molecular gradient norm 0.156E-07 Total dipole moment ------------------- All components zero by symmetry Conversion factor used: 1 Debye = 2.54177000 a.u. cpu in psphcrt 1.99999809265137D-002 cpu in intexp 3.99999916553497D-002 cpu in dfock 0.00000000000000D+000 cpu in drsym2 0.00000000000000D+000 cpu in dplunk 0.00000000000000D+000 @CHECKOUT-I, Total execution time : 0.6500 seconds. in runit xvdint 0 @GTFLGS-W, Keyword ZETA_CONV not known and is ignored. JODA beginning optimization cycle # 11. Retrieving information from last optimization cycle. Internal coordinate forces and energy gradients (atomic units): R dV/dR R dV/dR R dV/dR [RCC ] 2.65075 0.0000000 [RCH ] 2.08468 0.0000000 [A ] 2.10510 0.0000000 [RCH ] 2.08468 0.0000000 [A ] 2.10510 0.0000000 [D180 ] 3.14159 0.0000000 Hessian from cycle 10 read. BFGS update using last two gradients and previous step. Optimization cycle 11. Updating structure with Newton-Raphson step. @EFOL-I, Current internal coordinate Hessian written to FCMINT. There are 3 independent internal coordinates which will be optimized. Hessian matrix in totally symmetric symmetry coordinates: RCC RCH A RCC 0.460943 -0.004647 0.076326 RCH -0.004647 0.361018 0.030978 A 0.076326 0.030978 0.165190 The eigenvectors of the Hessian matrix: 1 2 3 RCC 0.232494 0.056875 0.970934 RCH 0.141174 -0.989690 0.024169 A -0.962298 -0.131452 0.238126 The eigenvalues of the Hessian matrix: 0.14221 0.36540 0.47955 Gradients along Hessian eigenvectors: 0.00000 0.00000 0.00000 There are 0 negative eigenvalues. Summary of Optimization Cycle: The maximum unscaled step is: 0.00000. Scale factor set to: 1.00000. Forces are in hartree/bohr and hartree/radian. Parameter values are in Angstroms and degrees. -------------------------------------------------------------------------- Parameter dV/dR Step Rold Rnew -------------------------------------------------------------------------- RCC 0.0000000021 -0.0000000003 1.4027146510 1.4027146506 RCH -0.0000000040 0.0000000066 1.1031630332 1.1031630397 A 0.0000000023 -0.0000009332 120.6136018765 120.6136009433 -------------------------------------------------------------------------- Minimum force: 0.000000002 / RMS force: 0.000000003 Updating structure... Rotational constants (in cm-1): 1.0011358484 1.0910920703 12.1429219964 Rotational constants (in MHz): 30013.3018832711 32710.1219483024 364035.6942618663 ---------------------------------------------------------------- Z-matrix Atomic Coordinates (in bohr) Symbol Number X Y Z ---------------------------------------------------------------- C 6 1.30501993 0.23138282 0.00000000 C 6 -1.30501993 -0.23138282 0.00000000 H 1 2.66354511 -1.34984621 0.00000000 H 1 -2.66354511 1.34984621 0.00000000 ---------------------------------------------------------------- Interatomic distance matrix (Angstroms) C C H H [ 1] [ 2] [ 3] [ 4] C [ 1] 0.00000 C [ 2] 1.40271 0.00000 H [ 3] 1.10316 2.18188 0.00000 H [ 4] 2.18188 1.10316 3.16031 0.00000 Rotational constants (in cm-1): 12.1429219964 1.0910920703 1.0011358484 Rotational constants (in MHz): 364035.6942618664 32710.1219483024 30013.3018832711 @GTFLGS-W, Keyword ZETA_CONV not known and is ignored. There are 40 basis functions. in runit xjoda 0 Serial version of molecule started ------------------------------------------------------------------- input from MOL file ------------------------------------------------------------------- INTGRL 1 0 1 0 0 0 0 0 0 *** ACES2 Program System (Release V0.1) *** Acetylene, CCSD/DZP excited-state geometry optimization 2 2 Z XY 0.10E-08 0 0 9999.00 3.00 6.00000000 1 3 1 1 1 C #1 1.305019926341 0.231382815747 0.000000000000 9 4 4232.6098633000 0.0020290000 0.0000000000 0.000000000 0.0000000000 634.8820190000 0.0155350000 0.0000000000 0.000000000 0.0000000000 146.0970001000 0.0754110000 0.0000000000 0.000000000 0.0000000000 42.4973984000 0.2571210000 0.0000000000 0.000000000 0.0000000000 14.1892004000 0.5965550000 0.0000000000 0.000000000 0.0000000000 1.9665999000 0.2425170000 0.0000000000 0.000000000 0.0000000000 5.1476998000 0.0000000000 1.0000000000 0.000000000 0.0000000000 0.4962000000 0.0000000000 0.0000000000 1.000000000 0.0000000000 0.1533000000 0.0000000000 0.0000000000 0.000000000 1.0000000000 5 2 18.1557007000 0.0185340000 0.0000000000 3.9863999000 0.1154420000 0.0000000000 1.1429000000 0.3862060000 0.0000000000 0.3594000000 0.6400890000 0.0000000000 0.1146000000 0.0000000000 1.0000000000 1 1 0.6540000000 1.0000000000 1.00000000 1 2 1 1 H #2 2.663545110662 -1.349846211484 0.000000000000 4 2 19.2406000000 0.0328280000 0.0000000000 2.8992000000 0.2312080000 0.0000000000 0.6534000000 0.8172380000 0.0000000000 0.1776000000 0.0000000000 1.0000000000 1 1 0.7000000000 1.0000000000 FINISH ------------------------------------------------------------------- One- and two-electron integrals over symmetry-adapted AOs are calculated. Spherical harmonics are used. Integrals less than 0.10E-13 are neglected. Nuclear repulsion energy : 22.4151979470 a.u. required memory for a1 array 4030356 words required memory for a2 array 2092470 words GETMEM: Allocated 30 MB of memory in. @MOLECU-I, One electron integrals required 0.02000 seconds. @TWOEL-I, 14760 integrals of symmetry type I I I I @TWOEL-I, 37150 integrals of symmetry type I J I J @TWOEL-I, 21825 integrals of symmetry type I I J J @TWOEL-I, 16875 integrals of symmetry type I J K L @TWOEL-I, Total number of 2-e integrals 90610. @MOLECU-I, Two electron integrals required 0.32000 seconds. @CHECKOUT-I, Total execution time : 0.3400 seconds. in runit xvmol 0 GETMEM: Allocated 24 MB of memory in. @CHECKOUT-I, Total execution time : 0.0100 seconds. in runit xvmol2ja 0 scf called There are 40 functions in the AO basis. There are 4 irreducible representations. Irrep # of functions 1 15 2 5 3 15 4 5 Parameters for SCF calculation: SCF reference function: RHF Maximum number of iterations: 150 Full symmetry point group: C2h Computational point group: C2h Initial density matrix: MOREAD SCF convergence tolerance: 10**(-10) DIIS convergence acceleration: ON Latest start for DIIS: 8 DIIS order: 6 Alpha population by irrep: 3 1 3 0 Beta population by irrep: 3 1 3 0 Memory information: 123813 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. norm,i 1 2.00011924084880 norm,i 2 2.00000002797635 norm,i 3 2.34989661253537 norm,i 4 3.16715482855301 norm,i 5 2.66362409842013 norm,i 6 1.70675307818247 norm,i 7 1.69008117353268 norm,i 8 0.695678442653853 norm,i 9 26.9616945236488 norm,i 10 1.40279685484048 norm,i 11 8.85212889790887 norm,i 12 2.00001162432396 norm,i 13 2.08424601668401 norm,i 14 2.00014298797323 norm,i 15 2.00003109081608 norm,i 16 1.99988075915120 norm,i 17 1.02988772490970 norm,i 18 3.30432155734615 norm,i 19 2.59720314515953 norm,i 20 -1.29458561772203 norm,i 21 -0.159008937469812 norm,i 22 -8.42027994830743D-003 norm,i 23 2.34989661253537 norm,i 24 -2.23469114195910D-002 norm,i 25 1.70675307818247 norm,i 26 -0.929017289902824 norm,i 27 -1.58321809679127D-002 norm,i 28 -9.45143271898390D-002 norm,i 29 0.147972097634253 norm,i 30 -0.266475131430169 norm,i 31 0.152880337863581 norm,i 32 8.42027994830743D-003 norm,i 33 0.00000000000000D+000 norm,i 34 0.00000000000000D+000 norm,i 35 0.00000000000000D+000 norm,i 36 0.00000000000000D+000 norm,i 37 0.00000000000000D+000 norm,i 38 0.00000000000000D+000 norm,i 39 0.00000000000000D+000 norm,i 40 0.00000000000000D+000 -------------------------------------------------------------------- Iteration Total Energy Largest Density Difference -------------------------------------------------------------------- processed 14760 ao basis integrals from 25 buffers. processed 21825 ao basis integrals from 37 buffers. processed 37150 ao basis integrals from 62 buffers. 0 -76.7262853490 0.0000000000D+00 current occupation vector 3 1 3 0 3 1 3 0 processed 14760 ao basis integrals from 25 buffers. processed 21825 ao basis integrals from 37 buffers. processed 37150 ao basis integrals from 62 buffers. 1 -76.7262853576 0.2724954234D-08 largest error matrix element: 0.1225097868D-08 norm of error vector: 0.5145251277D-08 current occupation vector 3 1 3 0 3 1 3 0 processed 14760 ao basis integrals from 25 buffers. processed 21825 ao basis integrals from 37 buffers. processed 37150 ao basis integrals from 62 buffers. 2 -76.7262853576 0.1024193730D-08 largest error matrix element: 0.3286039553D-09 norm of error vector: 0.1518170606D-08 current occupation vector 3 1 3 0 3 1 3 0 processed 14760 ao basis integrals from 25 buffers. processed 21825 ao basis integrals from 37 buffers. processed 37150 ao basis integrals from 62 buffers. 3 -76.7262853576 0.2565083979D-09 largest error matrix element: 0.9443040261D-10 norm of error vector: 0.4168390163D-09 current occupation vector 3 1 3 0 3 1 3 0 processed 14760 ao basis integrals from 25 buffers. processed 21825 ao basis integrals from 37 buffers. processed 37150 ao basis integrals from 62 buffers. 4 -76.7262853576 0.1295437924D-09 largest error matrix element: 0.2029765882D-10 norm of error vector: 0.1005447994D-09 current occupation vector 3 1 3 0 3 1 3 0 sum over diagonal and offdiagdiagonal of C(T)*S*C for irrep 1 -8.54871728961371D-015 4.18729625682382D-015 reorthoganalization of MOs is carried out sum over diagonal and offdiagdiagonal of C(T)*S*C for irrep 1 -1.22124532708767D-015 5.79059496417781D-016 sum over diagonal and offdiagdiagonal of C(T)*S*C for irrep 2 1.11022302462516D-015 -5.83716026699593D-016 reorthoganalization of MOs is carried out sum over diagonal and offdiagdiagonal of C(T)*S*C for irrep 2 3.33066907387547D-016 4.14615216142692D-016 sum over diagonal and offdiagdiagonal of C(T)*S*C for irrep 3 3.76365605347928D-014 1.03181531061559D-013 reorthoganalization of MOs is carried out sum over diagonal and offdiagdiagonal of C(T)*S*C for irrep 3 -5.55111512312578D-016 -1.43410069837053D-016 sum over diagonal and offdiagdiagonal of C(T)*S*C for irrep 4 -1.22124532708767D-015 9.77048666539793D-016 reorthoganalization of MOs is carried out sum over diagonal and offdiagdiagonal of C(T)*S*C for irrep 4 1.11022302462516D-016 2.05961699187938D-016 SCF has converged. processed 14760 ao basis integrals from 25 buffers. processed 21825 ao basis integrals from 37 buffers. processed 37150 ao basis integrals from 62 buffers. E(SCF)= -76.7262853576 0.6253661478D-10 Eigenvector printing suppressed. @PUTMOS-I, Writing converged MOs to NEWMOS. @PUTMOS-I, Symmetry 1 Full 3 Partial 3 @PUTMOS-I, Symmetry 2 Full 1 Partial 1 @PUTMOS-I, Symmetry 3 Full 3 Partial 3 @PUTMOS-I, Symmetry 4 Full 1 Partial 1 @PUTMOS-I, NEWMOS already exists and will be deleted. @PRJDEN-I, Analyzing reference function density. Trace of projected alpha density matrix = 1.000000000 Alpha part of wavefunction is symmetric. ORBITAL EIGENVALUES (ALPHA) (1H = 27.2116080 eV) MO # E(hartree) E(eV) FULLSYM COMPSYM ---- -------------------- -------------------- ------- --------- 1 1 -11.3089921695 -307.7358617915 Ag Ag (1) 2 21 -11.3077906545 -307.7031666357 Bu Bu (3) 3 2 -1.0022465185 -27.2727393810 Ag Ag (1) 4 22 -0.7654370649 -20.8287733579 Bu Bu (3) 5 3 -0.5856790812 -15.9372695726 Ag Ag (1) 6 23 -0.4160777734 -11.3221452679 Bu Bu (3) 7 16 -0.3795339811 -10.3277299169 Au Au (2) +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ 8 4 0.0256539611 0.6980855325 Ag Ag (1) 9 36 0.1262901632 3.4365584163 Bg Bg (4) 10 24 0.2576855998 7.0120395286 Bu Bu (3) 11 5 0.3357440616 9.1361357919 Ag Ag (1) 12 25 0.3666656167 9.9775610301 Bu Bu (3) 13 6 0.4172950783 11.3552700912 Ag Ag (1) 14 26 0.4615759093 12.5602227056 Bu Bu (3) 15 17 0.4798835720 13.0584036473 Au Au (2) 16 7 0.5380916667 14.6423395011 Ag Ag (1) 17 37 0.5812219568 15.8159840495 Bg Bg (4) 18 27 0.7336223733 19.9630444417 Bu Bu (3) 19 8 0.7498007834 20.4032849957 Ag Ag (1) 20 28 1.0542023777 28.6865418542 Bu Bu (3) 21 29 1.1683824468 31.7935651353 Bu Bu (3) 22 9 1.2313378977 33.5066841890 Ag Ag (1) 23 18 1.2856220028 34.9838419764 Au Au (2) 24 38 1.3070922310 35.5680814104 Bg Bg (4) 25 10 1.4661463424 39.8961995408 Ag Ag (1) 26 30 1.4758267911 40.1596201156 Bu Bu (3) 27 19 1.5715605829 42.7646905300 Au Au (2) 28 11 1.7922214834 48.7692284551 Ag Ag (1) 29 31 1.8577687500 50.5528749793 Bu Bu (3) 30 39 1.9024619185 51.7690479618 Bg Bg (4) 31 32 2.1109304194 57.4418110890 Bu Bu (3) 32 12 2.1198129950 57.6835202529 Ag Ag (1) 33 20 2.2135642729 60.2346432770 Au Au (2) 34 40 2.3361194057 63.5695655086 Bg Bg (4) 35 13 2.4121357555 65.6380926202 Ag Ag (1) 36 33 2.5553334412 69.5347319113 Bu Bu (3) 37 34 2.8934983689 78.7367433630 Bu Bu (3) 38 14 2.9465952906 80.1815959815 Ag Ag (1) 39 15 23.8009588129 647.6623612401 Ag Ag (1) 40 35 24.1355531044 656.7672099394 Bu Bu (3) VSCF finished. @CHECKOUT-I, Total execution time : 0.0500 seconds. in runit xvscf 0 scf called here for findif GETMEM: Allocated 24 MB of memory in. Full RHF integral transformation Transformation of IIII integrals : 1 pass through the AO integral file was required. 14760 AO integrals were read. 14760 MO integrals were written to HF2. Transformation of IIJJ integrals : 1 pass through the AO integral file was required. 21825 AO integrals were read. 21825 MO integrals were written to HF2. Transformation of IJIJ integrals : 1 pass through the AO integral file was required. 37150 AO integrals were read. 37150 MO integrals were written to HF2. Transformation of IJKL integrals : 1 pass through the AO integral file was required. 16875 AO integrals were read. 16875 MO integrals were written to HF2. Summary of active molecular orbitals: ------------------------------------------------------------------------ Index Eigenvalue Symmetry Index Eigenvalue Symmetry ------------------------------------------------------------------------ 1 -11.3089922 1 21 1.2856220 2 2 -1.0022465 1 22 1.5715606 2 3 -0.5856791 1 23 2.2135643 2 4 -0.3795340 2 24 0.2576856 3 5 -11.3077907 3 25 0.3666656 3 6 -0.7654371 3 26 0.4615759 3 7 -0.4160778 3 27 0.7336224 3 8 0.0256540 1 28 1.0542024 3 9 0.3357441 1 29 1.1683824 3 10 0.4172951 1 30 1.4758268 3 11 0.5380917 1 31 1.8577687 3 12 0.7498008 1 32 2.1109304 3 13 1.2313379 1 33 2.5553334 3 14 1.4661463 1 34 2.8934984 3 15 1.7922215 1 35 24.1355531 3 16 2.1198130 1 36 0.1262902 4 17 2.4121358 1 37 0.5812220 4 18 2.9465953 1 38 1.3070922 4 19 23.8009588 1 39 1.9024619 4 20 0.4798836 2 40 2.3361194 4 ------------------------------------------------------------------------ @CHECKOUT-I, Total execution time : 0.0700 seconds. in runit xvtran 0 GETMEM: Allocated 24 MB of memory in. @GMOIAA-I, Processing MO integrals for spin case AA. @GMOIAA-I, Generation of integral list completed. TYPE NUMBER ---- -------- PPPP 41773 PPPH 34808 PPHH 7489 PHPH 4477 PHHH 1915 HHHH 148 TOTAL 90610 @FORMT2-I, Second-order MBPT correlation energies: ---------------------------------------------- E(SCF) = -76.726285357579 a.u. E2(AA) = -0.036523027909 a.u. E2(AB) = -0.253277670763 a.u. E2(TOT) = -0.326323726581 a.u. Total MBPT(2) energy = -77.052609084159 a.u. ---------------------------------------------- Largest T2 amplitudes for spin case AB: _ _ _ _ _ _ i j a b i j a b i j a b ----------------------------------------------------------------------------- [ 7 7 8 8]-0.13697 [ 4 4 36 36]-0.09872 [ 7 4 8 36]-0.08986 [ 4 7 36 8]-0.08986 [ 4 4 37 36]-0.04072 [ 4 4 36 37]-0.04072 [ 7 3 8 27]-0.03658 [ 3 7 27 8]-0.03658 [ 7 7 11 8] 0.03599 [ 7 7 8 11] 0.03599 [ 7 4 8 37]-0.03536 [ 4 7 37 8]-0.03536 [ 4 3 36 27]-0.03265 [ 3 4 27 36]-0.03265 [ 4 4 20 20]-0.03213 ----------------------------------------------------------------------------- Norm of T2AB vector ( 14747 symmetry allowed elements): 0.3490781605. ----------------------------------------------------------------------------- @CHECKOUT-I, Total execution time : 0.0400 seconds. in runit xintprc 0 GETMEM: Allocated 24 MB of memory in. Property integrals will be calculated. -------------------------------------------------------------- Property evaluated at Property type X Y Z -------------------------------------------------------------- Dipole moment ---- ---- ---- Quadrupole moment ---- ---- ---- Octopole moment ---- ---- ---- Relativisitic corr. ---- ---- ---- Second moment 0.0000000 0.0000000 0.0000000 Electron density 1.3050199 0.2313828 0.0000000 Electron density -1.3050199 -0.2313828 0.0000000 Electron density 2.6635451 -1.3498462 0.0000000 Electron density -2.6635451 1.3498462 0.0000000 Field gradient 1.3050199 0.2313828 0.0000000 Field gradient -1.3050199 -0.2313828 0.0000000 Field gradient 2.6635451 -1.3498462 0.0000000 Field gradient -2.6635451 1.3498462 0.0000000 Potential 1.3050199 0.2313828 0.0000000 Potential -1.3050199 -0.2313828 0.0000000 Potential 2.6635451 -1.3498462 0.0000000 Potential -2.6635451 1.3498462 0.0000000 -------------------------------------------------------------- @CHECKOUT-I, Total execution time : 0.2500 seconds. in runit xvprop 0 GETMEM: Allocated 24 MB of memory in. CC2 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 ----------------------------------------------------------------------------- [ 7 7 8 8]-0.13697 [ 4 4 36 36]-0.09872 [ 7 4 8 36]-0.08986 [ 4 7 36 8]-0.08986 [ 4 4 37 36]-0.04072 [ 4 4 36 37]-0.04072 [ 7 3 8 27]-0.03658 [ 3 7 27 8]-0.03658 [ 7 7 11 8] 0.03599 [ 7 7 8 11] 0.03599 [ 7 4 8 37]-0.03536 [ 4 7 37 8]-0.03536 [ 4 3 36 27]-0.03265 [ 3 4 27 36]-0.03265 [ 4 4 20 20]-0.03213 ----------------------------------------------------------------------------- Norm of T2AB vector ( 14747 symmetry allowed elements): 0.3490781605. ----------------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0365230 a.u. The AB contribution to the correlation energy is: -0.2532777 a.u. The total correlation energy is -0.326323726581 a.u. W(mnij) AB contribution = 0.0000000000 a.u. W(abef) AB contribution = 0.0000000000 a.u. W(mbej) AB contribution = 0.0000000000 a.u. After 1 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0007707574 0.0307249258 4 20 T2 AA 0.0000000000 0.0000000000 7 4 36 12 T2 AB 0.0000000000 0.0000000000 1 1 8 8 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0365091 a.u. The AB contribution to the correlation energy is: -0.2530357 a.u. The total correlation energy is -0.326053901385 a.u. Convergence information after 1 iterations: Largest element of residual vector : 0.30724926E-01. Largest element of DIIS residual : 0.30724926E-01. W(mnij) AB contribution = 0.0000053191 a.u. W(abef) AB contribution = 0.0000042014 a.u. W(mbej) AB contribution = 0.0001257907 a.u. After 2 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0001514017-0.0053114551 2 8 T2 AA 0.0000023626 0.0035245994 7 4 36 8 T2 AB 0.0000013233-0.0087741248 7 7 8 8 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0375397 a.u. The AB contribution to the correlation energy is: -0.2586433 a.u. The total correlation energy is -0.333722779895 a.u. Convergence information after 2 iterations: Largest element of residual vector : -0.87741248E-02. Largest element of DIIS residual : -0.89115412E-02. W(mnij) AB contribution = 0.0000101377 a.u. W(abef) AB contribution = 0.0000080651 a.u. W(mbej) AB contribution = 0.0001650114 a.u. After 3 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0001219292-0.0047309753 2 8 T2 AA 0.0000003769 0.0005395154 7 4 36 8 T2 AB 0.0000002185-0.0016143299 7 7 8 8 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0377144 a.u. The AB contribution to the correlation energy is: -0.2594886 a.u. The total correlation energy is -0.334917377215 a.u. Convergence information after 3 iterations: Largest element of residual vector : -0.47309753E-02. Largest element of DIIS residual : -0.22586508E-02. W(mnij) AB contribution = 0.0000216088 a.u. W(abef) AB contribution = 0.0000171091 a.u. W(mbej) AB contribution = 0.0002392630 a.u. After 4 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000221025-0.0013403689 3 8 T2 AA 0.0000000927-0.0000665504 6 4 36 8 T2 AB 0.0000000554-0.0002489195 7 7 8 8 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0379464 a.u. The AB contribution to the correlation energy is: -0.2606811 a.u. The total correlation energy is -0.336573974408 a.u. Convergence information after 4 iterations: Largest element of residual vector : -0.13403689E-02. Largest element of DIIS residual : -0.92533483E-03. W(mnij) AB contribution = 0.0000230555 a.u. W(abef) AB contribution = 0.0000182116 a.u. W(mbej) AB contribution = 0.0002484035 a.u. After 5 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000084861-0.0005788305 3 8 T2 AA 0.0000000394-0.0000543503 6 4 36 8 T2 AB 0.0000000193 0.0000708283 7 6 8 8 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0379603 a.u. The AB contribution to the correlation energy is: -0.2607263 a.u. The total correlation energy is -0.336646967988 a.u. Convergence information after 5 iterations: Largest element of residual vector : -0.57883048E-03. Largest element of DIIS residual : -0.33000824E-03. Largest T1 amplitudes for spin case AA: i a i a i a ----------------------------------------------------------------------------- [ 4 20 ] 0.03986 [ 2 8 ]-0.03537 [ 7 26 ] 0.03531 [ 7 27 ]-0.03270 [ 3 8 ]-0.02555 [ 4 22 ] 0.01472 [ 7 30 ] 0.01359 [ 7 29 ]-0.01303 [ 4 21 ] 0.01184 [ 3 11 ] 0.01084 [ 3 9 ] 0.00800 [ 2 11 ] 0.00750 [ 6 27 ] 0.00652 [ 3 16 ] 0.00625 [ 7 25 ] 0.00495 ----------------------------------------------------------------------------- Norm of T1AA vector ( 76 symmetry allowed elements): 0.0839592972. ----------------------------------------------------------------------------- Largest T2 amplitudes for spin case AB: _ _ _ _ _ _ i j a b i j a b i j a b ----------------------------------------------------------------------------- [ 7 7 8 8]-0.15009 [ 4 4 36 36]-0.10264 [ 7 4 8 36]-0.09632 [ 4 7 36 8]-0.09632 [ 4 4 37 36]-0.04474 [ 4 4 36 37]-0.04474 [ 7 7 11 8] 0.04139 [ 7 7 8 11] 0.04139 [ 7 4 8 37]-0.04019 [ 4 7 37 8]-0.04019 [ 7 3 8 27]-0.03992 [ 3 7 27 8]-0.03992 [ 4 3 36 27]-0.03461 [ 3 4 27 36]-0.03461 [ 4 4 37 37]-0.03244 ----------------------------------------------------------------------------- Norm of T2AB vector ( 14747 symmetry allowed elements): 0.3668592061. ----------------------------------------------------------------------------- W(mnij) AB contribution = 0.0000234973 a.u. W(abef) AB contribution = 0.0000185353 a.u. W(mbej) AB contribution = 0.0002517232 a.u. After 6 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000033153-0.0002319993 3 8 T2 AA 0.0000000134-0.0000190212 6 4 36 8 T2 AB 0.0000000067 0.0000270444 7 6 8 8 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0379637 a.u. The AB contribution to the correlation energy is: -0.2607324 a.u. The total correlation energy is -0.336659738011 a.u. Convergence information after 6 iterations: Largest element of residual vector : -0.23199925E-03. Largest element of DIIS residual : -0.11372368E-03. W(mnij) AB contribution = 0.0000236348 a.u. W(abef) AB contribution = 0.0000186358 a.u. W(mbej) AB contribution = 0.0002532672 a.u. After 7 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000008110-0.0000479411 3 8 T2 AA 0.0000000075-0.0000104400 6 4 36 8 T2 AB 0.0000000039 0.0000175978 7 6 8 8 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0379650 a.u. The AB contribution to the correlation energy is: -0.2607320 a.u. The total correlation energy is -0.336662018524 a.u. Convergence information after 7 iterations: Largest element of residual vector : -0.47941125E-04. Largest element of DIIS residual : 0.16434272E-04. W(mnij) AB contribution = 0.0000236419 a.u. W(abef) AB contribution = 0.0000186406 a.u. W(mbej) AB contribution = 0.0002536001 a.u. After 8 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000002621-0.0000139787 3 8 T2 AA 0.0000000007-0.0000008825 6 4 36 8 T2 AB 0.0000000005 0.0000022348 7 7 8 8 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0379651 a.u. The AB contribution to the correlation energy is: -0.2607304 a.u. The total correlation energy is -0.336660666261 a.u. Convergence information after 8 iterations: Largest element of residual vector : -0.13978744E-04. Largest element of DIIS residual : 0.62732756E-05. W(mnij) AB contribution = 0.0000236535 a.u. W(abef) AB contribution = 0.0000186499 a.u. W(mbej) AB contribution = 0.0002537451 a.u. After 9 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000623 0.0000021910 2 8 T2 AA 0.0000000005-0.0000005265 6 4 36 8 T2 AB 0.0000000002 0.0000008487 7 6 8 8 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0379653 a.u. The AB contribution to the correlation energy is: -0.2607305 a.u. The total correlation energy is -0.336661169255 a.u. Convergence information after 9 iterations: Largest element of residual vector : 0.21910348E-05. Largest element of DIIS residual : 0.19292365E-05. W(mnij) AB contribution = 0.0000236521 a.u. W(abef) AB contribution = 0.0000186491 a.u. W(mbej) AB contribution = 0.0002537448 a.u. After 10 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000267-0.0000014227 3 8 T2 AA 0.0000000001 0.0000000844 7 3 24 8 T2 AB 0.0000000001 0.0000001179 7 6 8 8 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0379653 a.u. The AB contribution to the correlation energy is: -0.2607304 a.u. The total correlation energy is -0.336661092345 a.u. Convergence information after 10 iterations: Largest element of residual vector : -0.14226801E-05. Largest element of DIIS residual : -0.45839748E-06. Largest T1 amplitudes for spin case AA: i a i a i a ----------------------------------------------------------------------------- [ 4 20 ] 0.03982 [ 2 8 ]-0.03532 [ 7 26 ] 0.03528 [ 7 27 ]-0.03263 [ 3 8 ]-0.02612 [ 4 22 ] 0.01473 [ 7 30 ] 0.01358 [ 7 29 ]-0.01302 [ 4 21 ] 0.01187 [ 3 11 ] 0.01095 [ 3 9 ] 0.00797 [ 2 11 ] 0.00749 [ 6 27 ] 0.00651 [ 3 16 ] 0.00626 [ 7 25 ] 0.00495 ----------------------------------------------------------------------------- Norm of T1AA vector ( 76 symmetry allowed elements): 0.0840700989. ----------------------------------------------------------------------------- Largest T2 amplitudes for spin case AB: _ _ _ _ _ _ i j a b i j a b i j a b ----------------------------------------------------------------------------- [ 7 7 8 8]-0.15007 [ 4 4 36 36]-0.10264 [ 7 4 8 36]-0.09632 [ 4 7 36 8]-0.09632 [ 4 4 37 36]-0.04473 [ 4 4 36 37]-0.04473 [ 7 7 11 8] 0.04139 [ 7 7 8 11] 0.04139 [ 7 4 8 37]-0.04018 [ 4 7 37 8]-0.04018 [ 7 3 8 27]-0.03994 [ 3 7 27 8]-0.03994 [ 4 3 36 27]-0.03463 [ 3 4 27 36]-0.03463 [ 4 4 37 37]-0.03243 ----------------------------------------------------------------------------- Norm of T2AB vector ( 14747 symmetry allowed elements): 0.3668470098. ----------------------------------------------------------------------------- W(mnij) AB contribution = 0.0000236538 a.u. W(abef) AB contribution = 0.0000186505 a.u. W(mbej) AB contribution = 0.0002537616 a.u. After 11 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000066-0.0000002782 3 8 T2 AA 0.0000000000 0.0000000238 7 2 27 8 T2 AB 0.0000000000-0.0000001034 7 7 8 8 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0379654 a.u. The AB contribution to the correlation energy is: -0.2607305 a.u. The total correlation energy is -0.336661216296 a.u. Convergence information after 11 iterations: Largest element of residual vector : -0.27824294E-06. Largest element of DIIS residual : -0.18774180E-06. W(mnij) AB contribution = 0.0000236543 a.u. W(abef) AB contribution = 0.0000186509 a.u. W(mbej) AB contribution = 0.0002537647 a.u. After 12 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000027-0.0000001594 3 8 T2 AA 0.0000000000 0.0000000075 7 6 9 8 T2 AB 0.0000000000-0.0000000178 7 7 8 8 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0379654 a.u. The AB contribution to the correlation energy is: -0.2607305 a.u. The total correlation energy is -0.336661249953 a.u. Convergence information after 12 iterations: Largest element of residual vector : -0.15941792E-06. Largest element of DIIS residual : -0.40183108E-07. W(mnij) AB contribution = 0.0000236545 a.u. W(abef) AB contribution = 0.0000186511 a.u. W(mbej) AB contribution = 0.0002537664 a.u. After 13 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000009-0.0000000615 3 8 T2 AA 0.0000000000-0.0000000016 4 3 36 24 T2 AB 0.0000000000-0.0000000037 7 7 8 8 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0379654 a.u. The AB contribution to the correlation energy is: -0.2607305 a.u. The total correlation energy is -0.336661269141 a.u. Convergence information after 13 iterations: Largest element of residual vector : -0.61509844E-07. Largest element of DIIS residual : -0.19992528E-07. W(mnij) AB contribution = 0.0000236546 a.u. W(abef) AB contribution = 0.0000186511 a.u. W(mbej) AB contribution = 0.0002537669 a.u. After 14 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000002-0.0000000156 3 8 T2 AA 0.0000000000-0.0000000014 6 4 36 8 T2 AB 0.0000000000 0.0000000022 7 7 8 8 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0379654 a.u. The AB contribution to the correlation energy is: -0.2607305 a.u. The total correlation energy is -0.336661272788 a.u. Convergence information after 14 iterations: Largest element of residual vector : -0.15608507E-07. Largest element of DIIS residual : -0.22856268E-08. W(mnij) AB contribution = 0.0000236546 a.u. W(abef) AB contribution = 0.0000186511 a.u. W(mbej) AB contribution = 0.0002537670 a.u. After 15 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000001-0.0000000036 3 8 T2 AA 0.0000000000-0.0000000001 7 4 36 10 T2 AB 0.0000000000 0.0000000002 7 7 10 8 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0379654 a.u. The AB contribution to the correlation energy is: -0.2607305 a.u. The total correlation energy is -0.336661273165 a.u. Convergence information after 15 iterations: Largest element of residual vector : -0.35656874E-08. Largest element of DIIS residual : 0.88188352E-09. Largest T1 amplitudes for spin case AA: i a i a i a ----------------------------------------------------------------------------- [ 4 20 ] 0.03982 [ 2 8 ]-0.03532 [ 7 26 ] 0.03528 [ 7 27 ]-0.03263 [ 3 8 ]-0.02613 [ 4 22 ] 0.01473 [ 7 30 ] 0.01358 [ 7 29 ]-0.01302 [ 4 21 ] 0.01187 [ 3 11 ] 0.01095 [ 3 9 ] 0.00797 [ 2 11 ] 0.00749 [ 6 27 ] 0.00651 [ 3 16 ] 0.00626 [ 7 25 ] 0.00495 ----------------------------------------------------------------------------- Norm of T1AA vector ( 76 symmetry allowed elements): 0.0840707420. ----------------------------------------------------------------------------- Largest T2 amplitudes for spin case AB: _ _ _ _ _ _ i j a b i j a b i j a b ----------------------------------------------------------------------------- [ 7 7 8 8]-0.15007 [ 4 4 36 36]-0.10264 [ 7 4 8 36]-0.09632 [ 4 7 36 8]-0.09632 [ 4 4 37 36]-0.04473 [ 4 4 36 37]-0.04473 [ 7 7 11 8] 0.04139 [ 7 7 8 11] 0.04139 [ 7 4 8 37]-0.04018 [ 4 7 37 8]-0.04018 [ 7 3 8 27]-0.03994 [ 3 7 27 8]-0.03994 [ 4 3 36 27]-0.03463 [ 3 4 27 36]-0.03463 [ 4 4 37 37]-0.03243 ----------------------------------------------------------------------------- Norm of T2AB vector ( 14747 symmetry allowed elements): 0.3668472256. ----------------------------------------------------------------------------- W(mnij) AB contribution = 0.0000236546 a.u. W(abef) AB contribution = 0.0000186511 a.u. W(mbej) AB contribution = 0.0002537670 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 7 24 T2 AA 0.0000000000-0.0000000001 6 4 36 8 T2 AB 0.0000000000 0.0000000001 7 6 8 8 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0379654 a.u. The AB contribution to the correlation energy is: -0.2607305 a.u. The total correlation energy is -0.336661273205 a.u. Convergence information after 16 iterations: Largest element of residual vector : -0.31546434E-09. Largest element of DIIS residual : -0.32851004E-09. W(mnij) AB contribution = 0.0000236546 a.u. W(abef) AB contribution = 0.0000186511 a.u. W(mbej) AB contribution = 0.0002537670 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 2 8 T2 AA 0.0000000000 0.0000000000 6 4 36 8 T2 AB 0.0000000000 0.0000000000 7 6 8 8 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0379654 a.u. The AB contribution to the correlation energy is: -0.2607305 a.u. The total correlation energy is -0.336661273173 a.u. Convergence information after 17 iterations: Largest element of residual vector : 0.13236351E-09. Largest element of DIIS residual : -0.65316609E-10. W(mnij) AB contribution = 0.0000236546 a.u. W(abef) AB contribution = 0.0000186511 a.u. W(mbej) AB contribution = 0.0002537670 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 7 24 T2 AA 0.0000000000 0.0000000000 7 4 36 8 T2 AB 0.0000000000 0.0000000000 2 7 25 8 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0379654 a.u. The AB contribution to the correlation energy is: -0.2607305 a.u. The total correlation energy is -0.336661273166 a.u. Convergence information after 18 iterations: Largest element of residual vector : -0.34366658E-10. Largest element of DIIS residual : -0.22257923E-10. Amplitude equations converged in 18iterations. The AA contribution to the correlation energy is: -0.0379654 a.u. The AB contribution to the correlation energy is: -0.2607305 a.u. The total correlation energy is -0.336661273164 a.u. The CC iterations have converged. Summary of iterative solution of CC equations ----------------------------------------------------------- Correlation Total Iteration Energy Energy ----------------------------------------------------------- 0 -0.326323726581 -77.052609084159 DIIS 1 -0.326053901385 -77.052339258964 DIIS 2 -0.333722779895 -77.060008137473 DIIS 3 -0.334917377215 -77.061202734794 DIIS 4 -0.336573974408 -77.062859331987 DIIS 5 -0.336646967988 -77.062932325567 DIIS 6 -0.336659738011 -77.062945095590 DIIS 7 -0.336662018524 -77.062947376103 DIIS 8 -0.336660666261 -77.062946023840 DIIS 9 -0.336661169255 -77.062946526834 DIIS 10 -0.336661092345 -77.062946449924 DIIS 11 -0.336661216296 -77.062946573875 DIIS 12 -0.336661249953 -77.062946607532 DIIS 13 -0.336661269141 -77.062946626719 DIIS 14 -0.336661272788 -77.062946630367 DIIS 15 -0.336661273165 -77.062946630744 DIIS 16 -0.336661273205 -77.062946630784 DIIS 17 -0.336661273173 -77.062946630752 DIIS 18 -0.336661273164 -77.062946630742 DIIS ----------------------------------------------------------- A miracle has come to pass. The CC iterations have converged. @CHECKOUT-I, Total execution time : 0.8300 seconds. in runit xvcc 0 GETMEM: Allocated 24 MB of memory in. Hbar is calculated for a CC2 wave function. @hbarijka: xnorm( 1 ) = 0.899729803271688 @hbarijka: xnorm( 4 ) = 3.62398439261073 Calculation of Hbar completed. @CHECKOUT-I, Total execution time : 0.1000 seconds. in runit xlambda 0 GETMEM: Allocated 24 MB of memory in. EOMEE-CC2 excitation energies will be evaluated. @SETMET-I, Maximum overlap method used for root searches. @PARSEINP-I, Input particle-hole excitations used as initial guesses. @PARSEINP-I, Starting vectors supplied for 1 roots. ----------------------------------------------------------------------- Root Element I J A B Spin Case Weight ----------------------------------------------------------------------- 1 1 4 0 8 0 AA 1.0000 Guess vectors transform as symmetry 2. ----------------------------------------------------------------------- @SETMET-I, VPROP property integrals are used. @SETMET-I, A total of 1 final states will be studied. Summary of active alpha molecular orbitals: ------------------------------------------------------------------------------ Orbital Symm. Eigenvalue ------------------------------------------------------------------------------ 1 1 -11.3090 1.735 0.086 0.032 0.302 0.000 0.000 2 1 -1.0022 1.953 0.941 0.814 -0.244 0.000 0.000 3 1 -0.5857 5.083 1.088 0.562 -1.259 0.000 0.000 4 2 -0.3795 2.110 0.897 2.561 0.178 0.000 0.000 5 3 -11.3078 1.736 0.086 0.032 0.302 0.000 0.000 6 3 -0.7654 5.615 1.231 0.704 -1.421 0.000 0.000 7 3 -0.4161 2.623 2.602 0.898 1.180 0.000 0.000 8 1 0.0257 5.123 3.012 1.008 1.564 0.000 0.000 9 1 0.3357 5.227 8.178 2.084 -0.084 0.000 0.000 10 1 0.4173 12.393 2.399 2.116 -0.587 0.000 0.000 11 1 0.5381 5.829 5.843 2.136 1.955 0.000 0.000 12 1 0.7498 3.833 1.551 3.227 0.123 0.000 0.000 13 1 1.2313 7.184 4.125 0.992 -3.442 0.000 0.000 14 1 1.4661 6.324 2.235 0.803 -1.655 0.000 0.000 15 1 1.7922 3.929 1.767 1.185 -0.803 0.000 0.000 16 1 2.1198 4.618 1.650 0.648 -0.517 0.000 0.000 17 1 2.4121 6.008 2.016 0.398 -2.259 0.000 0.000 18 1 2.9466 4.708 2.034 0.474 -1.094 0.000 0.000 19 1 23.8010 1.789 0.147 0.098 0.285 0.000 0.000 20 2 0.4799 3.211 2.227 6.615 0.202 0.000 0.000 21 2 1.2856 5.078 1.268 1.217 -1.748 0.000 0.000 22 2 1.5716 3.345 1.135 1.131 0.137 0.000 0.000 23 2 2.2136 4.231 1.634 1.203 -1.381 0.000 0.000 24 3 0.2577 16.132 3.328 2.520 0.919 0.000 0.000 25 3 0.3667 9.849 3.950 1.888 -1.535 0.000 0.000 26 3 0.4616 2.281 7.274 2.944 0.020 0.000 0.000 27 3 0.7336 3.374 1.066 0.812 0.164 0.000 0.000 28 3 1.0542 7.242 2.595 2.305 -0.428 0.000 0.000 29 3 1.1684 7.301 3.564 1.291 -1.950 0.000 0.000 30 3 1.4758 5.499 1.821 0.898 -0.931 0.000 0.000 31 3 1.8578 5.721 2.013 0.534 -1.819 0.000 0.000 32 3 2.1109 5.600 2.324 0.900 -1.944 0.000 0.000 33 3 2.5553 4.097 1.127 0.525 0.007 0.000 0.000 34 3 2.8935 5.482 2.053 0.540 -2.193 0.000 0.000 35 3 24.1356 1.830 0.149 0.086 0.303 0.000 0.000 36 4 0.1263 4.770 1.308 3.546 0.535 0.000 0.000 37 4 0.5812 5.819 1.784 5.016 0.790 0.000 0.000 38 4 1.3071 4.300 1.618 1.197 -1.272 0.000 0.000 39 4 1.9025 4.804 1.721 1.377 -1.655 0.000 0.000 40 4 2.3361 3.648 0.753 1.171 0.134 0.000 0.000 ------------------------------------------------------------------------------ @DOEOMEE-I, Excitation energies computed by the EOMEE-CC2/CC2-LR method. @DOEOMEE-I, right-hand eigenvectors will be computed. Beginning symmetry block 2. 1 roots requested. @DOEOMEE-I, Matrix dimension for diagonalization: 11973 ________________________________________________________________________ Subspace Eigenvalue Iteration Dimension (a.u.) (eV) Overlap Residual ________________________________________________________________________ @NEWGES-I, Using user-supplied guess. newges 1 1 0.2091275D+00 0.5690694D+01 .000000D+00 .223217D+00 2 2 0.1412605D+00 0.3843925D+01 .973733D+00 .659232D-01 3 3 0.1393240D+00 0.3791228D+01 .998707D+00 .208545D-01 4 4 0.1390513D+00 0.3783810D+01 .999768D+00 .429337D-02 L-O-C-K-I-N-G O-N R-O-O-T 5 5 0.1390692D+00 0.3784295D+01 .999990D+00 .136472D-02 6 6 0.1390606D+00 0.3784061D+01 .999998D+00 .420352D-03 7 7 0.1390588D+00 0.3784012D+01 .100000D+01 .987729D-04 8 8 0.1390588D+00 0.3784013D+01 .100000D+01 .332275D-04 9 9 0.1390587D+00 0.3784011D+01 .100000D+01 .803098D-05 10 10 0.1390587D+00 0.3784011D+01 .100000D+01 .244500D-05 11 11 0.1390588D+00 0.3784011D+01 .100000D+01 .654452D-06 12 12 0.1390588D+00 0.3784011D+01 .100000D+01 .118410D-06 13 13 0.1390588D+00 0.3784011D+01 .100000D+01 .227718D-07 14 14 0.1390588D+00 0.3784011D+01 .100000D+01 .423985D-08 15 15 0.1390588D+00 0.3784011D+01 .100000D+01 .100040D-08 16 16 0.1390588D+00 0.3784011D+01 .100000D+01 .221012D-09 17 17 0.1390588D+00 0.3784011D+01 .100000D+01 .661446D-10 Converged eigenvalue: 0.139058755247924 a.u. Total EOMEE-CC2 electronic energy -76.923887875494498 a.u. 4 0 8 0 0.6879075828 AA 4 0 11 0 -0.0845732695 AA 7 0 36 0 -0.0608974833 AA 4 0 12 0 0.0286682592 AA 4 0 10 0 0.0230628106 AA 7 4 8 27 0.0217085352 ABAB 4 7 27 8 0.0217085352 ABAB 7 4 8 26 -0.0194948830 ABAB 4 7 26 8 -0.0194948830 ABAB 4 4 36 26 -0.0184663570 ABAB 4 4 26 36 -0.0184663570 ABAB 7 4 8 30 -0.0182871118 ABAB 4 7 30 8 -0.0182871118 ABAB 7 0 37 0 -0.0156246307 AA 4 4 20 11 0.0155587591 ABAB 4 4 11 20 0.0155587591 ABAB 7 4 8 29 0.0153908585 ABAB 4 7 29 8 0.0153908585 ABAB 4 4 22 8 -0.0153357413 ABAB 4 4 8 22 -0.0153357413 ABAB 4 4 36 27 0.0146244139 ABAB 4 4 27 36 0.0146244139 ABAB 6 2 36 8 0.0142913482 ABAB 2 6 8 36 0.0142913482 ABAB 7 4 26 11 0.0135167656 ABAB 4 7 11 26 0.0135167656 ABAB 7 4 8 25 -0.0134075964 ABAB 4 7 25 8 -0.0134075964 ABAB 4 2 12 8 -0.0129839178 ABAB 2 4 8 12 -0.0129839178 ABAB Eigenvector is saved on CCRE_2_1 @RNORM-I, Processing right-hand wavefunction. lenc2ab 11934 18 1 0.1390588D+00 0.3784011D+01 .000000D+00 .336073D-01 19 2 0.1390588D+00 0.3784011D+01 .999677D+00 .184380D-01 20 3 0.1390588D+00 0.3784011D+01 .999988D+00 .631920D-02 21 4 0.1390588D+00 0.3784011D+01 .999998D+00 .172547D-02 22 5 0.1390588D+00 0.3784011D+01 .999998D+00 .367339D-03 23 6 0.1390588D+00 0.3784011D+01 .100000D+01 .152558D-03 24 7 0.1390588D+00 0.3784011D+01 .100000D+01 .300229D-04 25 8 0.1390588D+00 0.3784011D+01 .100000D+01 .766492D-05 26 9 0.1390588D+00 0.3784011D+01 .100000D+01 .277207D-05 27 10 0.1390588D+00 0.3784011D+01 .100000D+01 .642062D-06 28 11 0.1390588D+00 0.3784011D+01 .100000D+01 .864964D-07 29 12 0.1390588D+00 0.3784011D+01 .100000D+01 .207656D-07 30 13 0.1390588D+00 0.3784011D+01 .100000D+01 .504266D-08 31 14 0.1390588D+00 0.3784011D+01 .100000D+01 .106808D-08 32 15 0.1390588D+00 0.3784011D+01 .100000D+01 .238286D-09 33 16 0.1390588D+00 0.3784011D+01 .100000D+01 .685146D-10 Converged eigenvalue: 0.139058755247951 a.u. Total EOMEE-CC2 electronic energy -76.923887875494489 a.u. 4 0 8 0 0.6886160043 AA 4 0 11 0 -0.0725219094 AA 7 0 36 0 -0.0687761591 AA 4 0 12 0 0.0239064256 AA 7 4 8 27 0.0212990019 ABAB 4 7 27 8 0.0212990019 ABAB 7 4 8 26 -0.0203168640 ABAB 4 7 26 8 -0.0203168640 ABAB 4 4 36 26 -0.0199240719 ABAB 4 4 26 36 -0.0199240719 ABAB 4 0 10 0 0.0197323426 AA 7 4 8 30 -0.0178617203 ABAB 4 7 30 8 -0.0178617203 ABAB 7 0 37 0 -0.0168756862 AA 4 4 20 11 0.0164880072 ABAB 4 4 11 20 0.0164880072 ABAB 7 4 8 29 0.0149506187 ABAB 4 7 29 8 0.0149506187 ABAB 6 0 36 0 -0.0147982168 AA 4 4 22 8 -0.0146233939 ABAB 4 4 8 22 -0.0146233939 ABAB 7 4 26 11 0.0144324909 ABAB 4 7 11 26 0.0144324909 ABAB 6 2 36 8 0.0143223683 ABAB 2 6 8 36 0.0143223683 ABAB 7 4 8 25 -0.0137576754 ABAB 4 7 25 8 -0.0137576754 ABAB 4 4 36 27 0.0137415317 ABAB 4 4 27 36 0.0137415317 ABAB 4 2 12 8 -0.0134411893 ABAB Eigenvector is saved on CCLE_2_1 lenc2ab 11934 <0|PSI> = 0.0000000 = 0.9698757 = 0.0301243 1.00000000000000 should be one One-density contributions to E = 0.468738916142974 Sum of reference state and one-density contributions to E = -76.2575464414358 @CALCXI-I, Norm of xi amplitudes: 1.3891723384. @CLCZETA2-I, Using DIIS algorithm to solve ZETA equations. Convergence criterion : .10000D-09. Maximum subspace dimension : 5. Maximum number of iterations : 50. ----------------------------------------------------------------------- R E S I D U A L ----------------------------------------------------------------------- Subspace Current DIIS Iteration Dimension Iterate Extrapolant ----------------------------------------------------------------------- RMS Max RMS Max ----------------------------------------------------------------------- 1 1 0.4527170E-010.9600497E-02 0.4527170E-010.9600497E-02 2 2 0.1502923E-010.2598081E-02 0.1482930E-010.2537930E-02 3 3 0.5660024E-020.1172297E-02 0.3042719E-020.8844375E-03 4 4 0.1864791E-020.5067753E-03 0.1168117E-020.2373476E-03 5 5 0.5389257E-030.1554630E-03 0.2737017E-030.1148216E-03 6 5 0.1711298E-030.2461051E-04 0.1142232E-030.2634123E-04 7 5 0.6128077E-040.1414406E-04 0.2404854E-040.1007191E-04 8 5 0.1696754E-040.3039760E-05 0.1121238E-040.3028641E-05 9 5 0.6900744E-050.1378765E-05 0.2385489E-050.8746851E-06 10 5 0.1601623E-050.3715456E-06 0.9639921E-060.1565066E-06 11 5 0.4269251E-060.8579434E-07 0.2017785E-060.5174398E-07 12 5 0.9872348E-070.1707841E-07 0.5708514E-070.1127880E-07 13 5 0.2841887E-070.3497328E-08 0.1714248E-070.1983310E-08 14 5 0.7628542E-080.9938148E-09 0.2918398E-080.8610828E-09 15 5 0.1421212E-080.2147045E-09 0.9797000E-090.1362618E-09 16 5 0.4659487E-090.7718997E-10 0.2640538E-090.4500021E-10 @CLCZETA2-I, Zeta equations have converged. Most recent DIIS extrapolant used as solution vector. ----------------------------------------------------------------------- norm of zeta amplitudes 0.210409763500361 One-density contributions to E = 0.676404330654798 Sum of reference state and one-density contributions to E = -76.0498810269240 ------------------------------------------------------------------------ Excited state properties ------------------------------------------------------------------------ Dipole moment 0.000000000000 0.000000000000 0.000000000000 Second moment of charge distribution : XX : 43.894237 YY : 15.063106 ZZ : 9.247090 XY : 0.000000 YZ : 0.000000 YZ : 0.000000 Spherical average : 22.734811 ------------------------------------------------------------------------ Response Excited state properties ------------------------------------------------------------------------ Dipole moment 0.000000000000 0.000000000000 0.000000000000 Second moment of charge distribution : XX : 43.831141 YY : 14.974055 ZZ : 9.166704 XY : 0.000000 YZ : 0.000000 YZ : 0.000000 Spherical average : 22.657300 Total one-electron energy 0.6764043307 a.u. in tpdaibj out of tpdaibj @CHECKOUT-I, Total execution time : 1.0100 seconds. in runit xvee 0 GETMEM: Allocated 24 MB of memory in. EOM-CC2 density and intermediates are calculated. The iterative expansion of D(ai) converged after 13 iterations. ---------------------------------------------------------------------- Natural orbital occupation numbers ---------------------------------------------------------------------- 1.99951 1.99950 1.97920 1.97178 1.96049 1.93622 0.99646 0.98428 0.03752 0.02476 0.01674 0.01594 0.01300 0.01014 0.00767 0.00742 0.00619 0.00511 0.00454 0.00362 0.00343 0.00248 0.00242 0.00179 0.00178 0.00120 0.00105 0.00103 0.00064 0.00061 0.00058 0.00053 0.00051 0.00048 0.00041 0.00031 0.00028 0.00016 0.00015 0.00009 Trace of density matrix : 14.0000000000. ---------------------------------------------------------------------- Density calculation successfully completed. @CHECKOUT-I, Total execution time : 0.1400 seconds. in runit xdens 0 GETMEM: Allocated 24 MB of memory in. CC2 MO gammas will be sorted to Mulliken order. @CHECKOUT-I, Total execution time : 0.0500 seconds. in runit xanti 0 GETMEM: Allocated 24 MB of memory in. CC2 MO gammas will be transformed to the AO basis. @CHECKOUT-I, Total execution time : 0.0400 seconds. in runit xbcktrn 0 GETMEM: Allocated 24 MB of memory in. One- and two-electron integral derivatives are calculated for RHF-CC/MBPT gradients and dipole moments. Spherical gaussians are used. 2 types of atoms 2 symmetry operations Reflection in the XY-plane Rotation about the Z-axis 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 1 CGTO's of s type 1 CGTO's of p type 1 CGTO's of d type Atomic type number 2 -------------------- 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 coordinates ------------------------------------ 0 1 2 3 C #1 x 1 0 7 0 C #1 y 2 0 8 0 C #1 z 0 5 0 11 H #2 x 3 0 9 0 H #2 y 4 0 10 0 H #2 z 0 6 0 12 Cartesian Coordinates --------------------- Total number of coordinates: 12 1 C #1 1 x 1.3050199263 2 y 0.2313828157 3 z 0.0000000000 4 C #1 2 x -1.3050199263 5 y -0.2313828157 6 z 0.0000000000 7 H #2 1 x 2.6635451107 8 y -1.3498462115 9 z 0.0000000000 10 H #2 2 x -2.6635451107 11 y 1.3498462115 12 z 0.0000000000 Symmetry Coordinates -------------------- Number of coordinates in each symmetry: 4 2 4 2 Symmetry 1 1 C #1 x 1 - 4 2 C #1 y 2 - 5 3 H #2 x 7 - 10 4 H #2 y 8 - 11 Symmetry 2 5 C #1 z 3 + 6 6 H #2 z 9 + 12 Symmetry 3 7 C #1 x 1 + 4 8 C #1 y 2 + 5 9 H #2 x 7 + 10 10 H #2 y 8 + 11 Symmetry 4 11 C #1 z 3 - 6 12 H #2 z 9 - 12 Symmmetry Orbitals ------------------ Number of orbitals in each symmetry: 16 5 16 5 Symmetry 1 1 C #1 s 1 + 2 2 C #1 s 3 + 4 3 C #1 s 5 + 6 4 C #1 s 7 + 8 5 C #1 x 9 - 10 6 C #1 x 11 - 12 7 C #1 y 13 - 14 8 C #1 y 15 - 16 9 C #1 xx 21 + 22 10 C #1 xy 23 + 24 11 C #1 yy 27 + 28 12 C #1 zz 31 + 32 13 H #2 s 33 + 34 14 H #2 s 35 + 36 15 H #2 x 37 - 38 16 H #2 y 39 - 40 Symmetry 2 17 C #1 z 17 + 18 18 C #1 z 19 + 20 19 C #1 xz 25 - 26 20 C #1 yz 29 - 30 21 H #2 z 41 + 42 Symmetry 3 22 C #1 s 1 - 2 23 C #1 s 3 - 4 24 C #1 s 5 - 6 25 C #1 s 7 - 8 26 C #1 x 9 + 10 27 C #1 x 11 + 12 28 C #1 y 13 + 14 29 C #1 y 15 + 16 30 C #1 xx 21 - 22 31 C #1 xy 23 - 24 32 C #1 yy 27 - 28 33 C #1 zz 31 - 32 34 H #2 s 33 - 34 35 H #2 s 35 - 36 36 H #2 x 37 + 38 37 H #2 y 39 + 40 Symmetry 4 38 C #1 z 17 - 18 39 C #1 z 19 - 20 40 C #1 xz 25 + 26 41 C #1 yz 29 + 30 42 H #2 z 41 - 42 Translational redundant coordinates are : ----------------------------------------- perturbation 1 in 3 (x-translation) perturbation number: 7 perturbation 2 in 3 (y-translation) perturbation number: 8 perturbation 1 in 2 (z-translation) perturbation number: 5 relation for x-direction : 1 = - ( 3 ) relation for y-direction : 2 = - ( 4 ) relation for z-direction : 1 = - ( 2 ) 4 2 4 2 Translational invariance is used. Nuclear repulsion gradient -------------------------- C #1 x -8.9695938185 C #1 y -3.6918381096 H #2 x -2.5288372775 H #2 y 2.3112256736 C #1 1 -4.4847969093 -1.8459190548 0.0000000000 C #1 2 4.4847969093 1.8459190548 0.0000000000 H #2 1 -1.2644186387 1.1556128368 0.0000000000 H #2 2 1.2644186387 -1.1556128368 0.0000000000 Kinetic energy integral gradient -------------------------------- C #1 x -0.7641708885 C #1 y -0.8468421408 H #2 x -0.5597008760 H #2 y 0.6118862775 C #1 1 -0.3820854443 -0.4234210704 0.0000000000 C #1 2 0.3820854443 0.4234210704 0.0000000000 H #2 1 -0.2798504380 0.3059431388 0.0000000000 H #2 2 0.2798504380 -0.3059431388 0.0000000000 Nuclear attraction integral gradient ------------------------------------ C #1 x 20.2792732121 C #1 y 10.4510259073 H #2 x 6.6813935211 H #2 y -6.5608492912 C #1 1 10.1396366060 5.2255129537 0.0000000000 C #1 2 -10.1396366060 -5.2255129537 0.0000000000 H #2 1 3.3406967606 -3.2804246456 0.0000000000 H #2 2 -3.3406967606 3.2804246456 0.0000000000 Reorthonormalization gradient ----------------------------- C #1 x -0.3336800584 C #1 y -0.5349542863 H #2 x -0.2930117537 H #2 y 0.3631660069 C #1 1 -0.1668400292 -0.2674771431 0.0000000000 C #1 2 0.1668400292 0.2674771431 0.0000000000 H #2 1 -0.1465058769 0.1815830035 0.0000000000 H #2 2 0.1465058769 -0.1815830035 0.0000000000 Electronic contributions to dipole moment ----------------------------------------- All components zero by symmetry Conversion factor used: 1 Debye = 2.54177000 a.u. Evaluation of 1e integral derivatives required 0.03 seconds. Sort of Gammas required for CC/MBPT gradients. Sort performed in core. Sort of Gammas required 0.02 seconds. Two-electron integral gradient ------------------------------ C #1 x -10.2118284459 C #1 y -5.3773913708 H #2 x -3.2998436142 H #2 y 3.2745713333 C #1 1 -5.1059142230 -2.6886956854 0.0000000000 C #1 2 5.1059142230 2.6886956854 0.0000000000 H #2 1 -1.6499218071 1.6372856667 0.0000000000 H #2 2 1.6499218071 -1.6372856667 0.0000000000 Evaluation of 2e integral derivatives required 0.62 seconds. Molecular gradient ------------------ C #1 x 0.0000000007 C #1 y -0.0000000002 H #2 x -0.0000000002 H #2 y 0.0000000003 C #1 1 0.0000000004 -0.0000000001 0.0000000000 C #1 2 -0.0000000004 0.0000000001 0.0000000000 H #2 1 -0.0000000001 0.0000000001 0.0000000000 H #2 2 0.0000000001 -0.0000000001 0.0000000000 Molecular gradient norm 0.800E-09 Total dipole moment ------------------- All components zero by symmetry Conversion factor used: 1 Debye = 2.54177000 a.u. cpu in psphcrt 1.00000202655792D-002 cpu in intexp 4.99999523162842D-002 cpu in dfock 0.00000000000000D+000 cpu in drsym2 0.00000000000000D+000 cpu in dplunk 0.00000000000000D+000 @CHECKOUT-I, Total execution time : 0.6500 seconds. in runit xvdint 0 @GTFLGS-W, Keyword ZETA_CONV not known and is ignored. JODA beginning optimization cycle # 12. Retrieving information from last optimization cycle. Internal coordinate forces and energy gradients (atomic units): R dV/dR R dV/dR R dV/dR [RCC ] 2.65075 0.0000000 [RCH ] 2.08468 0.0000000 [A ] 2.10510 0.0000000 [RCH ] 2.08468 0.0000000 [A ] 2.10510 0.0000000 [D180 ] 3.14159 0.0000000 Hessian from cycle 11 read. BFGS update using last two gradients and previous step. Optimization cycle 12. Updating structure with Newton-Raphson step. @EFOL-I, Current internal coordinate Hessian written to FCMINT. There are 3 independent internal coordinates which will be optimized. Hessian matrix in totally symmetric symmetry coordinates: RCC RCH A RCC 0.455483 0.004611 0.071968 RCH 0.004611 0.351891 0.033191 A 0.071968 0.033191 0.165791 The eigenvectors of the Hessian matrix: 1 2 3 RCC 0.220629 0.132854 0.966267 RCH 0.149126 -0.983627 0.101191 A -0.963890 -0.121770 0.236828 The eigenvalues of the Hessian matrix: 0.14418 0.35538 0.47361 Gradients along Hessian eigenvectors: 0.00000 0.00000 0.00000 There are 0 negative eigenvalues. Summary of Optimization Cycle: The maximum unscaled step is: 0.00000. Scale factor set to: 1.00000. Forces are in hartree/bohr and hartree/radian. Parameter values are in Angstroms and degrees. -------------------------------------------------------------------------- Parameter dV/dR Step Rold Rnew -------------------------------------------------------------------------- RCC 0.0000000003 -0.0000000003 1.4027146506 1.4027146503 RCH -0.0000000002 0.0000000002 1.1031630397 1.1031630400 A 0.0000000000 -0.0000000016 120.6136009433 120.6136009417 -------------------------------------------------------------------------- Minimum force: 0.000000000 / RMS force: 0.000000000 Updating structure... Rotational constants (in cm-1): 1.0011358487 1.0910920707 12.1429219922 Rotational constants (in MHz): 30013.3018916341 32710.1219592704 364035.6941337302 ---------------------------------------------------------------- Z-matrix Atomic Coordinates (in bohr) Symbol Number X Y Z ---------------------------------------------------------------- C 6 1.30501993 0.23138282 0.00000000 C 6 -1.30501993 -0.23138282 0.00000000 H 1 2.66354511 -1.34984621 0.00000000 H 1 -2.66354511 1.34984621 0.00000000 ---------------------------------------------------------------- Interatomic distance matrix (Angstroms) C C H H [ 1] [ 2] [ 3] [ 4] C [ 1] 0.00000 C [ 2] 1.40271 0.00000 H [ 3] 1.10316 2.18188 0.00000 H [ 4] 2.18188 1.10316 3.16031 0.00000 Rotational constants (in cm-1): 12.1429219922 1.0910920707 1.0011358487 Rotational constants (in MHz): 364035.6941337301 32710.1219592704 30013.3018916341 @GTFLGS-W, Keyword ZETA_CONV not known and is ignored. There are 40 basis functions. in runit xjoda 0 Serial version of molecule started ------------------------------------------------------------------- input from MOL file ------------------------------------------------------------------- INTGRL 1 0 1 0 0 0 0 0 0 *** ACES2 Program System (Release V0.1) *** Acetylene, CCSD/DZP excited-state geometry optimization 2 2 Z XY 0.10E-08 0 0 9999.00 3.00 6.00000000 1 3 1 1 1 C #1 1.305019926028 0.231382815835 0.000000000000 9 4 4232.6098633000 0.0020290000 0.0000000000 0.000000000 0.0000000000 634.8820190000 0.0155350000 0.0000000000 0.000000000 0.0000000000 146.0970001000 0.0754110000 0.0000000000 0.000000000 0.0000000000 42.4973984000 0.2571210000 0.0000000000 0.000000000 0.0000000000 14.1892004000 0.5965550000 0.0000000000 0.000000000 0.0000000000 1.9665999000 0.2425170000 0.0000000000 0.000000000 0.0000000000 5.1476998000 0.0000000000 1.0000000000 0.000000000 0.0000000000 0.4962000000 0.0000000000 0.0000000000 1.000000000 0.0000000000 0.1533000000 0.0000000000 0.0000000000 0.000000000 1.0000000000 5 2 18.1557007000 0.0185340000 0.0000000000 3.9863999000 0.1154420000 0.0000000000 1.1429000000 0.3862060000 0.0000000000 0.3594000000 0.6400890000 0.0000000000 0.1146000000 0.0000000000 1.0000000000 1 1 0.6540000000 1.0000000000 1.00000000 1 2 1 1 H #2 2.663545110764 -1.349846211625 0.000000000000 4 2 19.2406000000 0.0328280000 0.0000000000 2.8992000000 0.2312080000 0.0000000000 0.6534000000 0.8172380000 0.0000000000 0.1776000000 0.0000000000 1.0000000000 1 1 0.7000000000 1.0000000000 FINISH ------------------------------------------------------------------- One- and two-electron integrals over symmetry-adapted AOs are calculated. Spherical harmonics are used. Integrals less than 0.10E-13 are neglected. Nuclear repulsion energy : 22.4151979489 a.u. required memory for a1 array 4030356 words required memory for a2 array 2092470 words GETMEM: Allocated 30 MB of memory in. @MOLECU-I, One electron integrals required 0.02000 seconds. @TWOEL-I, 14760 integrals of symmetry type I I I I @TWOEL-I, 37150 integrals of symmetry type I J I J @TWOEL-I, 21825 integrals of symmetry type I I J J @TWOEL-I, 16875 integrals of symmetry type I J K L @TWOEL-I, Total number of 2-e integrals 90610. @MOLECU-I, Two electron integrals required 0.31000 seconds. @CHECKOUT-I, Total execution time : 0.3300 seconds. in runit xvmol 0 GETMEM: Allocated 24 MB of memory in. @CHECKOUT-I, Total execution time : 0.0100 seconds. in runit xvmol2ja 0 scf called There are 40 functions in the AO basis. There are 4 irreducible representations. Irrep # of functions 1 15 2 5 3 15 4 5 Parameters for SCF calculation: SCF reference function: RHF Maximum number of iterations: 150 Full symmetry point group: C2h Computational point group: C2h Initial density matrix: MOREAD SCF convergence tolerance: 10**(-10) DIIS convergence acceleration: ON Latest start for DIIS: 8 DIIS order: 6 Alpha population by irrep: 3 1 3 0 Beta population by irrep: 3 1 3 0 Memory information: 123813 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. norm,i 1 2.00011924084917 norm,i 2 2.00000002797635 norm,i 3 2.34989661280490 norm,i 4 3.16715482883078 norm,i 5 2.66362409844632 norm,i 6 1.70675307762956 norm,i 7 1.69008117335084 norm,i 8 0.695678442446763 norm,i 9 26.9616945245374 norm,i 10 1.40279685467750 norm,i 11 8.85212889651466 norm,i 12 2.00001162432395 norm,i 13 2.08424601665636 norm,i 14 2.00014298797306 norm,i 15 2.00003109081605 norm,i 16 1.99988075915083 norm,i 17 1.02988772496039 norm,i 18 3.30432155755324 norm,i 19 2.59720314532250 norm,i 20 -1.29458561735196 norm,i 21 -0.159008937793177 norm,i 22 -8.42027994477827D-003 norm,i 23 2.34989661280490 norm,i 24 -2.23469114525027D-002 norm,i 25 1.70675307762956 norm,i 26 -0.929017290306128 norm,i 27 -1.58321809480196D-002 norm,i 28 -9.45143269766871D-002 norm,i 29 0.147972097576674 norm,i 30 -0.266475131188181 norm,i 31 0.152880337726012 norm,i 32 8.42027994477827D-003 norm,i 33 0.00000000000000D+000 norm,i 34 0.00000000000000D+000 norm,i 35 0.00000000000000D+000 norm,i 36 0.00000000000000D+000 norm,i 37 0.00000000000000D+000 norm,i 38 0.00000000000000D+000 norm,i 39 0.00000000000000D+000 norm,i 40 0.00000000000000D+000 -------------------------------------------------------------------- Iteration Total Energy Largest Density Difference -------------------------------------------------------------------- processed 14760 ao basis integrals from 25 buffers. processed 21825 ao basis integrals from 37 buffers. processed 37150 ao basis integrals from 62 buffers. 0 -76.7262853577 0.0000000000D+00 current occupation vector 3 1 3 0 3 1 3 0 processed 14760 ao basis integrals from 25 buffers. processed 21825 ao basis integrals from 37 buffers. processed 37150 ao basis integrals from 62 buffers. E(SCF)= -76.7262853577 0.5566559713D-10 largest error matrix element: -0.5725348013D-10 norm of error vector: 0.2280857418D-09 current occupation vector 3 1 3 0 3 1 3 0 SCF has converged. processed 14760 ao basis integrals from 25 buffers. processed 21825 ao basis integrals from 37 buffers. processed 37150 ao basis integrals from 62 buffers. E(SCF)= -76.7262853577 0.3904698787D-10 Eigenvector printing suppressed. @PUTMOS-I, Writing converged MOs to NEWMOS. @PUTMOS-I, Symmetry 1 Full 3 Partial 3 @PUTMOS-I, Symmetry 2 Full 1 Partial 1 @PUTMOS-I, Symmetry 3 Full 3 Partial 3 @PUTMOS-I, Symmetry 4 Full 1 Partial 1 @PUTMOS-I, NEWMOS already exists and will be deleted. @PRJDEN-I, Analyzing reference function density. Trace of projected alpha density matrix = 1.000000000 Alpha part of wavefunction is symmetric. ORBITAL EIGENVALUES (ALPHA) (1H = 27.2116080 eV) MO # E(hartree) E(eV) FULLSYM COMPSYM ---- -------------------- -------------------- ------- --------- 1 1 -11.3089921695 -307.7358617915 Ag Ag (1) 2 21 -11.3077906545 -307.7031666357 Bu Bu (3) 3 2 -1.0022465186 -27.2727393833 Ag Ag (1) 4 22 -0.7654370648 -20.8287733547 Bu Bu (3) 5 3 -0.5856790812 -15.9372695717 Ag Ag (1) 6 23 -0.4160777735 -11.3221452691 Bu Bu (3) 7 16 -0.3795339812 -10.3277299189 Au Au (2) +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ 8 4 0.0256539611 0.6980855332 Ag Ag (1) 9 36 0.1262901633 3.4365584182 Bg Bg (4) 10 24 0.2576855998 7.0120395287 Bu Bu (3) 11 5 0.3357440615 9.1361357905 Ag Ag (1) 12 25 0.3666656166 9.9775610272 Bu Bu (3) 13 6 0.4172950783 11.3552700902 Ag Ag (1) 14 26 0.4615759093 12.5602227065 Bu Bu (3) 15 17 0.4798835720 13.0584036460 Au Au (2) 16 7 0.5380916667 14.6423395020 Ag Ag (1) 17 37 0.5812219568 15.8159840506 Bg Bg (4) 18 27 0.7336223736 19.9630444500 Bu Bu (3) 19 8 0.7498007834 20.4032849958 Ag Ag (1) 20 28 1.0542023777 28.6865418553 Bu Bu (3) 21 29 1.1683824468 31.7935651355 Bu Bu (3) 22 9 1.2313378976 33.5066841861 Ag Ag (1) 23 18 1.2856220028 34.9838419776 Au Au (2) 24 38 1.3070922310 35.5680814086 Bg Bg (4) 25 10 1.4661463424 39.8961995410 Ag Ag (1) 26 30 1.4758267911 40.1596201156 Bu Bu (3) 27 19 1.5715605830 42.7646905317 Au Au (2) 28 11 1.7922214833 48.7692284533 Ag Ag (1) 29 31 1.8577687500 50.5528749790 Bu Bu (3) 30 39 1.9024619184 51.7690479588 Bg Bg (4) 31 32 2.1109304193 57.4418110853 Bu Bu (3) 32 12 2.1198129950 57.6835202539 Ag Ag (1) 33 20 2.2135642728 60.2346432752 Au Au (2) 34 40 2.3361194058 63.5695655126 Bg Bg (4) 35 13 2.4121357552 65.6380926143 Ag Ag (1) 36 33 2.5553334414 69.5347319161 Bu Bu (3) 37 34 2.8934983686 78.7367433536 Bu Bu (3) 38 14 2.9465952903 80.1815959737 Ag Ag (1) 39 15 23.8009588127 647.6623612353 Ag Ag (1) 40 35 24.1355531046 656.7672099456 Bu Bu (3) VSCF finished. @CHECKOUT-I, Total execution time : 0.0400 seconds. in runit xvscf 0 scf called here for findif GETMEM: Allocated 24 MB of memory in. Full RHF integral transformation Transformation of IIII integrals : 1 pass through the AO integral file was required. 14760 AO integrals were read. 14760 MO integrals were written to HF2. Transformation of IIJJ integrals : 1 pass through the AO integral file was required. 21825 AO integrals were read. 21825 MO integrals were written to HF2. Transformation of IJIJ integrals : 1 pass through the AO integral file was required. 37150 AO integrals were read. 37150 MO integrals were written to HF2. Transformation of IJKL integrals : 1 pass through the AO integral file was required. 16875 AO integrals were read. 16875 MO integrals were written to HF2. Summary of active molecular orbitals: ------------------------------------------------------------------------ Index Eigenvalue Symmetry Index Eigenvalue Symmetry ------------------------------------------------------------------------ 1 -11.3089922 1 21 1.2856220 2 2 -1.0022465 1 22 1.5715606 2 3 -0.5856791 1 23 2.2135643 2 4 -0.3795340 2 24 0.2576856 3 5 -11.3077907 3 25 0.3666656 3 6 -0.7654371 3 26 0.4615759 3 7 -0.4160778 3 27 0.7336224 3 8 0.0256540 1 28 1.0542024 3 9 0.3357441 1 29 1.1683824 3 10 0.4172951 1 30 1.4758268 3 11 0.5380917 1 31 1.8577687 3 12 0.7498008 1 32 2.1109304 3 13 1.2313379 1 33 2.5553334 3 14 1.4661463 1 34 2.8934984 3 15 1.7922215 1 35 24.1355531 3 16 2.1198130 1 36 0.1262902 4 17 2.4121358 1 37 0.5812220 4 18 2.9465953 1 38 1.3070922 4 19 23.8009588 1 39 1.9024619 4 20 0.4798836 2 40 2.3361194 4 ------------------------------------------------------------------------ @CHECKOUT-I, Total execution time : 0.0700 seconds. in runit xvtran 0 GETMEM: Allocated 24 MB of memory in. @GMOIAA-I, Processing MO integrals for spin case AA. @GMOIAA-I, Generation of integral list completed. TYPE NUMBER ---- -------- PPPP 41773 PPPH 34808 PPHH 7489 PHPH 4477 PHHH 1915 HHHH 148 TOTAL 90610 @FORMT2-I, Second-order MBPT correlation energies: ---------------------------------------------- E(SCF) = -76.726285357670 a.u. E2(AA) = -0.036523027904 a.u. E2(AB) = -0.253277670740 a.u. E2(TOT) = -0.326323726548 a.u. Total MBPT(2) energy = -77.052609084218 a.u. ---------------------------------------------- Largest T2 amplitudes for spin case AB: _ _ _ _ _ _ i j a b i j a b i j a b ----------------------------------------------------------------------------- [ 7 7 8 8]-0.13697 [ 4 4 36 36]-0.09872 [ 7 4 8 36]-0.08986 [ 4 7 36 8]-0.08986 [ 4 4 37 36]-0.04072 [ 4 4 36 37]-0.04072 [ 7 3 8 27]-0.03658 [ 3 7 27 8]-0.03658 [ 7 7 11 8] 0.03599 [ 7 7 8 11] 0.03599 [ 7 4 8 37]-0.03536 [ 4 7 37 8]-0.03536 [ 4 3 36 27]-0.03265 [ 3 4 27 36]-0.03265 [ 4 4 20 20]-0.03213 ----------------------------------------------------------------------------- Norm of T2AB vector ( 14747 symmetry allowed elements): 0.3490781604. ----------------------------------------------------------------------------- @CHECKOUT-I, Total execution time : 0.0400 seconds. in runit xintprc 0 GETMEM: Allocated 24 MB of memory in. Property integrals will be calculated. -------------------------------------------------------------- Property evaluated at Property type X Y Z -------------------------------------------------------------- Dipole moment ---- ---- ---- Quadrupole moment ---- ---- ---- Octopole moment ---- ---- ---- Relativisitic corr. ---- ---- ---- Second moment 0.0000000 0.0000000 0.0000000 Electron density 1.3050199 0.2313828 0.0000000 Electron density -1.3050199 -0.2313828 0.0000000 Electron density 2.6635451 -1.3498462 0.0000000 Electron density -2.6635451 1.3498462 0.0000000 Field gradient 1.3050199 0.2313828 0.0000000 Field gradient -1.3050199 -0.2313828 0.0000000 Field gradient 2.6635451 -1.3498462 0.0000000 Field gradient -2.6635451 1.3498462 0.0000000 Potential 1.3050199 0.2313828 0.0000000 Potential -1.3050199 -0.2313828 0.0000000 Potential 2.6635451 -1.3498462 0.0000000 Potential -2.6635451 1.3498462 0.0000000 -------------------------------------------------------------- @CHECKOUT-I, Total execution time : 0.2400 seconds. in runit xvprop 0 GETMEM: Allocated 24 MB of memory in. CC2 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 ----------------------------------------------------------------------------- [ 7 7 8 8]-0.13697 [ 4 4 36 36]-0.09872 [ 7 4 8 36]-0.08986 [ 4 7 36 8]-0.08986 [ 4 4 37 36]-0.04072 [ 4 4 36 37]-0.04072 [ 7 3 8 27]-0.03658 [ 3 7 27 8]-0.03658 [ 7 7 11 8] 0.03599 [ 7 7 8 11] 0.03599 [ 7 4 8 37]-0.03536 [ 4 7 37 8]-0.03536 [ 4 3 36 27]-0.03265 [ 3 4 27 36]-0.03265 [ 4 4 20 20]-0.03213 ----------------------------------------------------------------------------- Norm of T2AB vector ( 14747 symmetry allowed elements): 0.3490781604. ----------------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0365230 a.u. The AB contribution to the correlation energy is: -0.2532777 a.u. The total correlation energy is -0.326323726548 a.u. W(mnij) AB contribution = 0.0000000000 a.u. W(abef) AB contribution = 0.0000000000 a.u. W(mbej) AB contribution = 0.0000000000 a.u. After 1 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0007707574 0.0307249258 4 20 T2 AA 0.0000000000 0.0000000000 7 6 9 8 T2 AB 0.0000000000 0.0000000000 1 1 8 8 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0365091 a.u. The AB contribution to the correlation energy is: -0.2530357 a.u. The total correlation energy is -0.326053901353 a.u. Convergence information after 1 iterations: Largest element of residual vector : 0.30724926E-01. Largest element of DIIS residual : 0.30724926E-01. W(mnij) AB contribution = 0.0000053191 a.u. W(abef) AB contribution = 0.0000042014 a.u. W(mbej) AB contribution = 0.0001257907 a.u. After 2 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0001514017-0.0053114551 2 8 T2 AA 0.0000023626 0.0035245994 7 4 36 8 T2 AB 0.0000013233-0.0087741248 7 7 8 8 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0375397 a.u. The AB contribution to the correlation energy is: -0.2586433 a.u. The total correlation energy is -0.333722779854 a.u. Convergence information after 2 iterations: Largest element of residual vector : -0.87741248E-02. Largest element of DIIS residual : -0.89115412E-02. W(mnij) AB contribution = 0.0000101377 a.u. W(abef) AB contribution = 0.0000080651 a.u. W(mbej) AB contribution = 0.0001650114 a.u. After 3 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0001219292-0.0047309753 2 8 T2 AA 0.0000003769 0.0005395154 7 4 36 8 T2 AB 0.0000002185-0.0016143299 7 7 8 8 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0377144 a.u. The AB contribution to the correlation energy is: -0.2594886 a.u. The total correlation energy is -0.334917377173 a.u. Convergence information after 3 iterations: Largest element of residual vector : -0.47309753E-02. Largest element of DIIS residual : -0.22586508E-02. W(mnij) AB contribution = 0.0000216088 a.u. W(abef) AB contribution = 0.0000171091 a.u. W(mbej) AB contribution = 0.0002392630 a.u. After 4 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000221025-0.0013403689 3 8 T2 AA 0.0000000927-0.0000665504 6 4 36 8 T2 AB 0.0000000554-0.0002489195 7 7 8 8 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0379464 a.u. The AB contribution to the correlation energy is: -0.2606811 a.u. The total correlation energy is -0.336573974363 a.u. Convergence information after 4 iterations: Largest element of residual vector : -0.13403689E-02. Largest element of DIIS residual : -0.92533483E-03. W(mnij) AB contribution = 0.0000230555 a.u. W(abef) AB contribution = 0.0000182116 a.u. W(mbej) AB contribution = 0.0002484035 a.u. After 5 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000084861-0.0005788305 3 8 T2 AA 0.0000000394-0.0000543503 6 4 36 8 T2 AB 0.0000000193 0.0000708283 7 6 8 8 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0379603 a.u. The AB contribution to the correlation energy is: -0.2607263 a.u. The total correlation energy is -0.336646967942 a.u. Convergence information after 5 iterations: Largest element of residual vector : -0.57883048E-03. Largest element of DIIS residual : -0.33000824E-03. Largest T1 amplitudes for spin case AA: i a i a i a ----------------------------------------------------------------------------- [ 4 20 ] 0.03986 [ 2 8 ]-0.03537 [ 7 26 ] 0.03531 [ 7 27 ]-0.03270 [ 3 8 ]-0.02555 [ 4 22 ] 0.01472 [ 7 30 ] 0.01359 [ 7 29 ]-0.01303 [ 4 21 ] 0.01184 [ 3 11 ] 0.01084 [ 3 9 ] 0.00800 [ 2 11 ] 0.00750 [ 6 27 ] 0.00652 [ 3 16 ] 0.00625 [ 7 25 ] 0.00495 ----------------------------------------------------------------------------- Norm of T1AA vector ( 76 symmetry allowed elements): 0.0839592972. ----------------------------------------------------------------------------- Largest T2 amplitudes for spin case AB: _ _ _ _ _ _ i j a b i j a b i j a b ----------------------------------------------------------------------------- [ 7 7 8 8]-0.15009 [ 4 4 36 36]-0.10264 [ 7 4 8 36]-0.09632 [ 4 7 36 8]-0.09632 [ 4 4 37 36]-0.04474 [ 4 4 36 37]-0.04474 [ 7 7 11 8] 0.04139 [ 7 7 8 11] 0.04139 [ 7 4 8 37]-0.04019 [ 4 7 37 8]-0.04019 [ 7 3 8 27]-0.03992 [ 3 7 27 8]-0.03992 [ 4 3 36 27]-0.03461 [ 3 4 27 36]-0.03461 [ 4 4 37 37]-0.03244 ----------------------------------------------------------------------------- Norm of T2AB vector ( 14747 symmetry allowed elements): 0.3668592060. ----------------------------------------------------------------------------- W(mnij) AB contribution = 0.0000234973 a.u. W(abef) AB contribution = 0.0000185353 a.u. W(mbej) AB contribution = 0.0002517232 a.u. After 6 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000033153-0.0002319993 3 8 T2 AA 0.0000000134-0.0000190212 6 4 36 8 T2 AB 0.0000000067 0.0000270444 7 6 8 8 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0379637 a.u. The AB contribution to the correlation energy is: -0.2607324 a.u. The total correlation energy is -0.336659737965 a.u. Convergence information after 6 iterations: Largest element of residual vector : -0.23199925E-03. Largest element of DIIS residual : -0.11372368E-03. W(mnij) AB contribution = 0.0000236348 a.u. W(abef) AB contribution = 0.0000186358 a.u. W(mbej) AB contribution = 0.0002532672 a.u. After 7 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000008110-0.0000479411 3 8 T2 AA 0.0000000075-0.0000104400 6 4 36 8 T2 AB 0.0000000039 0.0000175978 7 6 8 8 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0379650 a.u. The AB contribution to the correlation energy is: -0.2607320 a.u. The total correlation energy is -0.336662018479 a.u. Convergence information after 7 iterations: Largest element of residual vector : -0.47941125E-04. Largest element of DIIS residual : 0.16434272E-04. W(mnij) AB contribution = 0.0000236419 a.u. W(abef) AB contribution = 0.0000186406 a.u. W(mbej) AB contribution = 0.0002536001 a.u. After 8 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000002621-0.0000139787 3 8 T2 AA 0.0000000007-0.0000008825 6 4 36 8 T2 AB 0.0000000005 0.0000022348 7 7 8 8 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0379651 a.u. The AB contribution to the correlation energy is: -0.2607304 a.u. The total correlation energy is -0.336660666216 a.u. Convergence information after 8 iterations: Largest element of residual vector : -0.13978744E-04. Largest element of DIIS residual : 0.62732756E-05. W(mnij) AB contribution = 0.0000236535 a.u. W(abef) AB contribution = 0.0000186499 a.u. W(mbej) AB contribution = 0.0002537451 a.u. After 9 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000623 0.0000021910 2 8 T2 AA 0.0000000005-0.0000005265 6 4 36 8 T2 AB 0.0000000002 0.0000008487 7 6 8 8 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0379653 a.u. The AB contribution to the correlation energy is: -0.2607305 a.u. The total correlation energy is -0.336661169209 a.u. Convergence information after 9 iterations: Largest element of residual vector : 0.21910348E-05. Largest element of DIIS residual : 0.19292365E-05. W(mnij) AB contribution = 0.0000236521 a.u. W(abef) AB contribution = 0.0000186491 a.u. W(mbej) AB contribution = 0.0002537448 a.u. After 10 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000267-0.0000014227 3 8 T2 AA 0.0000000001 0.0000000844 7 3 24 8 T2 AB 0.0000000001 0.0000001179 7 6 8 8 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0379653 a.u. The AB contribution to the correlation energy is: -0.2607304 a.u. The total correlation energy is -0.336661092300 a.u. Convergence information after 10 iterations: Largest element of residual vector : -0.14226801E-05. Largest element of DIIS residual : -0.45839748E-06. Largest T1 amplitudes for spin case AA: i a i a i a ----------------------------------------------------------------------------- [ 4 20 ] 0.03982 [ 2 8 ]-0.03532 [ 7 26 ] 0.03528 [ 7 27 ]-0.03263 [ 3 8 ]-0.02612 [ 4 22 ] 0.01473 [ 7 30 ] 0.01358 [ 7 29 ]-0.01302 [ 4 21 ] 0.01187 [ 3 11 ] 0.01095 [ 3 9 ] 0.00797 [ 2 11 ] 0.00749 [ 6 27 ] 0.00651 [ 3 16 ] 0.00626 [ 7 25 ] 0.00495 ----------------------------------------------------------------------------- Norm of T1AA vector ( 76 symmetry allowed elements): 0.0840700988. ----------------------------------------------------------------------------- Largest T2 amplitudes for spin case AB: _ _ _ _ _ _ i j a b i j a b i j a b ----------------------------------------------------------------------------- [ 7 7 8 8]-0.15007 [ 4 4 36 36]-0.10264 [ 7 4 8 36]-0.09632 [ 4 7 36 8]-0.09632 [ 4 4 37 36]-0.04473 [ 4 4 36 37]-0.04473 [ 7 7 11 8] 0.04139 [ 7 7 8 11] 0.04139 [ 7 4 8 37]-0.04018 [ 4 7 37 8]-0.04018 [ 7 3 8 27]-0.03994 [ 3 7 27 8]-0.03994 [ 4 3 36 27]-0.03463 [ 3 4 27 36]-0.03463 [ 4 4 37 37]-0.03243 ----------------------------------------------------------------------------- Norm of T2AB vector ( 14747 symmetry allowed elements): 0.3668470098. ----------------------------------------------------------------------------- W(mnij) AB contribution = 0.0000236538 a.u. W(abef) AB contribution = 0.0000186505 a.u. W(mbej) AB contribution = 0.0002537616 a.u. After 11 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000066-0.0000002782 3 8 T2 AA 0.0000000000 0.0000000238 7 2 27 8 T2 AB 0.0000000000-0.0000001034 7 7 8 8 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0379654 a.u. The AB contribution to the correlation energy is: -0.2607305 a.u. The total correlation energy is -0.336661216250 a.u. Convergence information after 11 iterations: Largest element of residual vector : -0.27824294E-06. Largest element of DIIS residual : -0.18774180E-06. W(mnij) AB contribution = 0.0000236543 a.u. W(abef) AB contribution = 0.0000186509 a.u. W(mbej) AB contribution = 0.0002537647 a.u. After 12 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000027-0.0000001594 3 8 T2 AA 0.0000000000 0.0000000075 7 6 9 8 T2 AB 0.0000000000-0.0000000178 7 7 8 8 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0379654 a.u. The AB contribution to the correlation energy is: -0.2607305 a.u. The total correlation energy is -0.336661249907 a.u. Convergence information after 12 iterations: Largest element of residual vector : -0.15941792E-06. Largest element of DIIS residual : -0.40183108E-07. W(mnij) AB contribution = 0.0000236545 a.u. W(abef) AB contribution = 0.0000186511 a.u. W(mbej) AB contribution = 0.0002537664 a.u. After 13 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000009-0.0000000615 3 8 T2 AA 0.0000000000-0.0000000016 4 3 36 24 T2 AB 0.0000000000-0.0000000037 7 7 8 8 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0379654 a.u. The AB contribution to the correlation energy is: -0.2607305 a.u. The total correlation energy is -0.336661269095 a.u. Convergence information after 13 iterations: Largest element of residual vector : -0.61509844E-07. Largest element of DIIS residual : -0.19992528E-07. W(mnij) AB contribution = 0.0000236546 a.u. W(abef) AB contribution = 0.0000186511 a.u. W(mbej) AB contribution = 0.0002537669 a.u. After 14 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000002-0.0000000156 3 8 T2 AA 0.0000000000-0.0000000014 6 4 36 8 T2 AB 0.0000000000 0.0000000022 7 7 8 8 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0379654 a.u. The AB contribution to the correlation energy is: -0.2607305 a.u. The total correlation energy is -0.336661272743 a.u. Convergence information after 14 iterations: Largest element of residual vector : -0.15608507E-07. Largest element of DIIS residual : -0.22856268E-08. W(mnij) AB contribution = 0.0000236546 a.u. W(abef) AB contribution = 0.0000186511 a.u. W(mbej) AB contribution = 0.0002537670 a.u. After 15 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000001-0.0000000036 3 8 T2 AA 0.0000000000-0.0000000001 7 4 36 10 T2 AB 0.0000000000 0.0000000002 7 7 10 8 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0379654 a.u. The AB contribution to the correlation energy is: -0.2607305 a.u. The total correlation energy is -0.336661273120 a.u. Convergence information after 15 iterations: Largest element of residual vector : -0.35656874E-08. Largest element of DIIS residual : 0.88188350E-09. Largest T1 amplitudes for spin case AA: i a i a i a ----------------------------------------------------------------------------- [ 4 20 ] 0.03982 [ 2 8 ]-0.03532 [ 7 26 ] 0.03528 [ 7 27 ]-0.03263 [ 3 8 ]-0.02613 [ 4 22 ] 0.01473 [ 7 30 ] 0.01358 [ 7 29 ]-0.01302 [ 4 21 ] 0.01187 [ 3 11 ] 0.01095 [ 3 9 ] 0.00797 [ 2 11 ] 0.00749 [ 6 27 ] 0.00651 [ 3 16 ] 0.00626 [ 7 25 ] 0.00495 ----------------------------------------------------------------------------- Norm of T1AA vector ( 76 symmetry allowed elements): 0.0840707419. ----------------------------------------------------------------------------- Largest T2 amplitudes for spin case AB: _ _ _ _ _ _ i j a b i j a b i j a b ----------------------------------------------------------------------------- [ 7 7 8 8]-0.15007 [ 4 4 36 36]-0.10264 [ 7 4 8 36]-0.09632 [ 4 7 36 8]-0.09632 [ 4 4 37 36]-0.04473 [ 4 4 36 37]-0.04473 [ 7 7 11 8] 0.04139 [ 7 7 8 11] 0.04139 [ 7 4 8 37]-0.04018 [ 4 7 37 8]-0.04018 [ 7 3 8 27]-0.03994 [ 3 7 27 8]-0.03994 [ 4 3 36 27]-0.03463 [ 3 4 27 36]-0.03463 [ 4 4 37 37]-0.03243 ----------------------------------------------------------------------------- Norm of T2AB vector ( 14747 symmetry allowed elements): 0.3668472255. ----------------------------------------------------------------------------- W(mnij) AB contribution = 0.0000236546 a.u. W(abef) AB contribution = 0.0000186511 a.u. W(mbej) AB contribution = 0.0002537670 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 7 24 T2 AA 0.0000000000-0.0000000001 6 4 36 8 T2 AB 0.0000000000 0.0000000001 7 6 8 8 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0379654 a.u. The AB contribution to the correlation energy is: -0.2607305 a.u. The total correlation energy is -0.336661273159 a.u. Convergence information after 16 iterations: Largest element of residual vector : -0.31546433E-09. Largest element of DIIS residual : -0.32851003E-09. W(mnij) AB contribution = 0.0000236546 a.u. W(abef) AB contribution = 0.0000186511 a.u. W(mbej) AB contribution = 0.0002537670 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 2 8 T2 AA 0.0000000000 0.0000000000 6 4 36 8 T2 AB 0.0000000000 0.0000000000 7 6 8 8 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0379654 a.u. The AB contribution to the correlation energy is: -0.2607305 a.u. The total correlation energy is -0.336661273127 a.u. Convergence information after 17 iterations: Largest element of residual vector : 0.13236352E-09. Largest element of DIIS residual : -0.65316617E-10. W(mnij) AB contribution = 0.0000236546 a.u. W(abef) AB contribution = 0.0000186511 a.u. W(mbej) AB contribution = 0.0002537670 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 7 24 T2 AA 0.0000000000 0.0000000000 7 4 36 8 T2 AB 0.0000000000 0.0000000000 2 7 25 8 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0379654 a.u. The AB contribution to the correlation energy is: -0.2607305 a.u. The total correlation energy is -0.336661273120 a.u. Convergence information after 18 iterations: Largest element of residual vector : -0.34366657E-10. Largest element of DIIS residual : -0.22257926E-10. Amplitude equations converged in 18iterations. The AA contribution to the correlation energy is: -0.0379654 a.u. The AB contribution to the correlation energy is: -0.2607305 a.u. The total correlation energy is -0.336661273118 a.u. The CC iterations have converged. Summary of iterative solution of CC equations ----------------------------------------------------------- Correlation Total Iteration Energy Energy ----------------------------------------------------------- 0 -0.326323726548 -77.052609084218 DIIS 1 -0.326053901353 -77.052339259023 DIIS 2 -0.333722779854 -77.060008137524 DIIS 3 -0.334917377173 -77.061202734843 DIIS 4 -0.336573974363 -77.062859332033 DIIS 5 -0.336646967942 -77.062932325613 DIIS 6 -0.336659737965 -77.062945095636 DIIS 7 -0.336662018479 -77.062947376149 DIIS 8 -0.336660666216 -77.062946023886 DIIS 9 -0.336661169209 -77.062946526879 DIIS 10 -0.336661092300 -77.062946449970 DIIS 11 -0.336661216250 -77.062946573920 DIIS 12 -0.336661249907 -77.062946607577 DIIS 13 -0.336661269095 -77.062946626765 DIIS 14 -0.336661272743 -77.062946630413 DIIS 15 -0.336661273120 -77.062946630790 DIIS 16 -0.336661273159 -77.062946630830 DIIS 17 -0.336661273127 -77.062946630798 DIIS 18 -0.336661273118 -77.062946630788 DIIS ----------------------------------------------------------- A miracle has come to pass. The CC iterations have converged. @CHECKOUT-I, Total execution time : 0.8200 seconds. in runit xvcc 0 GETMEM: Allocated 24 MB of memory in. Hbar is calculated for a CC2 wave function. @hbarijka: xnorm( 1 ) = 0.899729803287849 @hbarijka: xnorm( 4 ) = 3.62398439263883 Calculation of Hbar completed. @CHECKOUT-I, Total execution time : 0.0800 seconds. in runit xlambda 0 GETMEM: Allocated 24 MB of memory in. EOMEE-CC2 excitation energies will be evaluated. @SETMET-I, Maximum overlap method used for root searches. @PARSEINP-I, Input particle-hole excitations used as initial guesses. @PARSEINP-I, Starting vectors supplied for 1 roots. ----------------------------------------------------------------------- Root Element I J A B Spin Case Weight ----------------------------------------------------------------------- 1 1 4 0 8 0 AA 1.0000 Guess vectors transform as symmetry 2. ----------------------------------------------------------------------- @SETMET-I, VPROP property integrals are used. @SETMET-I, A total of 1 final states will be studied. Summary of active alpha molecular orbitals: ------------------------------------------------------------------------------ Orbital Symm. Eigenvalue ------------------------------------------------------------------------------ 1 1 -11.3090 1.735 0.086 0.032 0.302 0.000 0.000 2 1 -1.0022 1.953 0.941 0.814 -0.244 0.000 0.000 3 1 -0.5857 5.083 1.088 0.562 -1.259 0.000 0.000 4 2 -0.3795 2.110 0.897 2.561 0.178 0.000 0.000 5 3 -11.3078 1.736 0.086 0.032 0.302 0.000 0.000 6 3 -0.7654 5.615 1.231 0.704 -1.421 0.000 0.000 7 3 -0.4161 2.623 2.602 0.898 1.180 0.000 0.000 8 1 0.0257 5.123 3.012 1.008 1.564 0.000 0.000 9 1 0.3357 5.227 8.178 2.084 -0.084 0.000 0.000 10 1 0.4173 12.393 2.399 2.116 -0.587 0.000 0.000 11 1 0.5381 5.829 5.843 2.136 1.955 0.000 0.000 12 1 0.7498 3.833 1.551 3.227 0.123 0.000 0.000 13 1 1.2313 7.184 4.125 0.992 -3.442 0.000 0.000 14 1 1.4661 6.324 2.235 0.803 -1.655 0.000 0.000 15 1 1.7922 3.929 1.767 1.185 -0.803 0.000 0.000 16 1 2.1198 4.618 1.650 0.648 -0.517 0.000 0.000 17 1 2.4121 6.008 2.016 0.398 -2.259 0.000 0.000 18 1 2.9466 4.708 2.034 0.474 -1.094 0.000 0.000 19 1 23.8010 1.789 0.147 0.098 0.285 0.000 0.000 20 2 0.4799 3.211 2.227 6.615 0.202 0.000 0.000 21 2 1.2856 5.078 1.268 1.217 -1.748 0.000 0.000 22 2 1.5716 3.345 1.135 1.131 0.137 0.000 0.000 23 2 2.2136 4.231 1.634 1.203 -1.381 0.000 0.000 24 3 0.2577 16.132 3.328 2.520 0.919 0.000 0.000 25 3 0.3667 9.849 3.950 1.888 -1.535 0.000 0.000 26 3 0.4616 2.281 7.274 2.944 0.020 0.000 0.000 27 3 0.7336 3.374 1.066 0.812 0.164 0.000 0.000 28 3 1.0542 7.242 2.595 2.305 -0.428 0.000 0.000 29 3 1.1684 7.301 3.564 1.291 -1.950 0.000 0.000 30 3 1.4758 5.499 1.821 0.898 -0.931 0.000 0.000 31 3 1.8578 5.721 2.013 0.534 -1.819 0.000 0.000 32 3 2.1109 5.600 2.324 0.900 -1.944 0.000 0.000 33 3 2.5553 4.097 1.127 0.525 0.007 0.000 0.000 34 3 2.8935 5.482 2.053 0.540 -2.193 0.000 0.000 35 3 24.1356 1.830 0.149 0.086 0.303 0.000 0.000 36 4 0.1263 4.770 1.308 3.546 0.535 0.000 0.000 37 4 0.5812 5.819 1.784 5.016 0.790 0.000 0.000 38 4 1.3071 4.300 1.618 1.197 -1.272 0.000 0.000 39 4 1.9025 4.804 1.721 1.377 -1.655 0.000 0.000 40 4 2.3361 3.648 0.753 1.171 0.134 0.000 0.000 ------------------------------------------------------------------------------ @DOEOMEE-I, Excitation energies computed by the EOMEE-CC2/CC2-LR method. @DOEOMEE-I, right-hand eigenvectors will be computed. Beginning symmetry block 2. 1 roots requested. @DOEOMEE-I, Matrix dimension for diagonalization: 11973 ________________________________________________________________________ Subspace Eigenvalue Iteration Dimension (a.u.) (eV) Overlap Residual ________________________________________________________________________ @NEWGES-I, Using user-supplied guess. newges 1 1 0.2091275D+00 0.5690694D+01 .000000D+00 .223217D+00 2 2 0.1412605D+00 0.3843925D+01 .973733D+00 .659232D-01 3 3 0.1393240D+00 0.3791228D+01 .998707D+00 .208545D-01 4 4 0.1390513D+00 0.3783810D+01 .999768D+00 .429337D-02 L-O-C-K-I-N-G O-N R-O-O-T 5 5 0.1390692D+00 0.3784295D+01 .999990D+00 .136472D-02 6 6 0.1390606D+00 0.3784061D+01 .999998D+00 .420352D-03 7 7 0.1390588D+00 0.3784012D+01 .100000D+01 .987729D-04 8 8 0.1390588D+00 0.3784013D+01 .100000D+01 .332275D-04 9 9 0.1390587D+00 0.3784011D+01 .100000D+01 .803098D-05 10 10 0.1390587D+00 0.3784011D+01 .100000D+01 .244500D-05 11 11 0.1390588D+00 0.3784011D+01 .100000D+01 .654452D-06 12 12 0.1390588D+00 0.3784011D+01 .100000D+01 .118410D-06 13 13 0.1390588D+00 0.3784011D+01 .100000D+01 .227718D-07 14 14 0.1390588D+00 0.3784011D+01 .100000D+01 .423985D-08 15 15 0.1390588D+00 0.3784011D+01 .100000D+01 .100040D-08 16 16 0.1390588D+00 0.3784011D+01 .100000D+01 .221012D-09 17 17 0.1390588D+00 0.3784011D+01 .100000D+01 .661449D-10 Converged eigenvalue: 0.139058755298832 a.u. Total EOMEE-CC2 electronic energy -76.923887875489400 a.u. 4 0 8 0 0.6879075828 AA 4 0 11 0 -0.0845732695 AA 7 0 36 0 -0.0608974833 AA 4 0 12 0 0.0286682592 AA 4 0 10 0 0.0230628106 AA 7 4 8 27 0.0217085352 ABAB 4 7 27 8 0.0217085352 ABAB 7 4 8 26 -0.0194948830 ABAB 4 7 26 8 -0.0194948830 ABAB 4 4 36 26 -0.0184663570 ABAB 4 4 26 36 -0.0184663570 ABAB 7 4 8 30 -0.0182871118 ABAB 4 7 30 8 -0.0182871118 ABAB 7 0 37 0 -0.0156246307 AA 4 4 20 11 0.0155587591 ABAB 4 4 11 20 0.0155587591 ABAB 7 4 8 29 0.0153908585 ABAB 4 7 29 8 0.0153908585 ABAB 4 4 22 8 -0.0153357413 ABAB 4 4 8 22 -0.0153357413 ABAB 4 4 36 27 0.0146244138 ABAB 4 4 27 36 0.0146244138 ABAB 6 2 36 8 0.0142913482 ABAB 2 6 8 36 0.0142913482 ABAB 7 4 26 11 0.0135167656 ABAB 4 7 11 26 0.0135167656 ABAB 7 4 8 25 -0.0134075964 ABAB 4 7 25 8 -0.0134075964 ABAB 4 2 12 8 -0.0129839178 ABAB 2 4 8 12 -0.0129839178 ABAB Eigenvector is saved on CCRE_2_1 @RNORM-I, Processing right-hand wavefunction. lenc2ab 11934 18 1 0.1390588D+00 0.3784011D+01 .000000D+00 .336073D-01 19 2 0.1390588D+00 0.3784011D+01 .999677D+00 .184380D-01 20 3 0.1390588D+00 0.3784011D+01 .999988D+00 .631920D-02 21 4 0.1390588D+00 0.3784011D+01 .999998D+00 .172547D-02 22 5 0.1390588D+00 0.3784011D+01 .999998D+00 .367339D-03 23 6 0.1390588D+00 0.3784011D+01 .100000D+01 .152558D-03 24 7 0.1390588D+00 0.3784011D+01 .100000D+01 .300229D-04 25 8 0.1390588D+00 0.3784011D+01 .100000D+01 .766492D-05 26 9 0.1390588D+00 0.3784011D+01 .100000D+01 .277207D-05 27 10 0.1390588D+00 0.3784011D+01 .100000D+01 .642062D-06 28 11 0.1390588D+00 0.3784011D+01 .100000D+01 .864964D-07 29 12 0.1390588D+00 0.3784011D+01 .100000D+01 .207656D-07 30 13 0.1390588D+00 0.3784011D+01 .100000D+01 .504272D-08 31 14 0.1390588D+00 0.3784011D+01 .100000D+01 .106806D-08 32 15 0.1390588D+00 0.3784011D+01 .100000D+01 .238042D-09 33 16 0.1390588D+00 0.3784011D+01 .100000D+01 .673392D-10 Converged eigenvalue: 0.139058755298859 a.u. Total EOMEE-CC2 electronic energy -76.923887875489374 a.u. 4 0 8 0 0.6886160043 AA 4 0 11 0 -0.0725219094 AA 7 0 36 0 -0.0687761591 AA 4 0 12 0 0.0239064257 AA 7 4 8 27 0.0212990019 ABAB 4 7 27 8 0.0212990019 ABAB 7 4 8 26 -0.0203168640 ABAB 4 7 26 8 -0.0203168640 ABAB 4 4 36 26 -0.0199240718 ABAB 4 4 26 36 -0.0199240718 ABAB 4 0 10 0 0.0197323426 AA 7 4 8 30 -0.0178617203 ABAB 4 7 30 8 -0.0178617203 ABAB 7 0 37 0 -0.0168756862 AA 4 4 20 11 0.0164880072 ABAB 4 4 11 20 0.0164880072 ABAB 7 4 8 29 0.0149506187 ABAB 4 7 29 8 0.0149506187 ABAB 6 0 36 0 -0.0147982168 AA 4 4 22 8 -0.0146233939 ABAB 4 4 8 22 -0.0146233939 ABAB 7 4 26 11 0.0144324909 ABAB 4 7 11 26 0.0144324909 ABAB 6 2 36 8 0.0143223683 ABAB 2 6 8 36 0.0143223683 ABAB 7 4 8 25 -0.0137576754 ABAB 4 7 25 8 -0.0137576754 ABAB 4 4 36 27 0.0137415317 ABAB 4 4 27 36 0.0137415317 ABAB 4 2 12 8 -0.0134411893 ABAB Eigenvector is saved on CCLE_2_1 lenc2ab 11934 <0|PSI> = 0.0000000 = 0.9698757 = 0.0301243 1.00000000000000 should be one One-density contributions to E = 0.468738916242226 Sum of reference state and one-density contributions to E = -76.2575464414280 @CALCXI-I, Norm of xi amplitudes: 1.3891723384. @CLCZETA2-I, Using DIIS algorithm to solve ZETA equations. Convergence criterion : .10000D-09. Maximum subspace dimension : 5. Maximum number of iterations : 50. ----------------------------------------------------------------------- R E S I D U A L ----------------------------------------------------------------------- Subspace Current DIIS Iteration Dimension Iterate Extrapolant ----------------------------------------------------------------------- RMS Max RMS Max ----------------------------------------------------------------------- 1 1 0.4527170E-010.9600497E-02 0.4527170E-010.9600497E-02 2 2 0.1502923E-010.2598081E-02 0.1482930E-010.2537930E-02 3 3 0.5660024E-020.1172297E-02 0.3042719E-020.8844375E-03 4 4 0.1864791E-020.5067753E-03 0.1168117E-020.2373476E-03 5 5 0.5389257E-030.1554630E-03 0.2737017E-030.1148216E-03 6 5 0.1711298E-030.2461051E-04 0.1142232E-030.2634123E-04 7 5 0.6128077E-040.1414406E-04 0.2404854E-040.1007191E-04 8 5 0.1696754E-040.3039760E-05 0.1121238E-040.3028641E-05 9 5 0.6900744E-050.1378765E-05 0.2385489E-050.8746851E-06 10 5 0.1601623E-050.3715456E-06 0.9639921E-060.1565066E-06 11 5 0.4269251E-060.8579434E-07 0.2017785E-060.5174398E-07 12 5 0.9872348E-070.1707841E-07 0.5708514E-070.1127880E-07 13 5 0.2841887E-070.3497328E-08 0.1714248E-070.1983310E-08 14 5 0.7628542E-080.9938148E-09 0.2918398E-080.8610828E-09 15 5 0.1421212E-080.2147045E-09 0.9797000E-090.1362618E-09 16 5 0.4659487E-090.7718996E-10 0.2640538E-090.4500021E-10 @CLCZETA2-I, Zeta equations have converged. Most recent DIIS extrapolant used as solution vector. ----------------------------------------------------------------------- norm of zeta amplitudes 0.210409763489672 One-density contributions to E = 0.676404330732663 Sum of reference state and one-density contributions to E = -76.0498810269375 ------------------------------------------------------------------------ Excited state properties ------------------------------------------------------------------------ Dipole moment 0.000000000000 0.000000000000 0.000000000000 Second moment of charge distribution : XX : 43.894237 YY : 15.063106 ZZ : 9.247090 XY : 0.000000 YZ : 0.000000 YZ : 0.000000 Spherical average : 22.734811 ------------------------------------------------------------------------ Response Excited state properties ------------------------------------------------------------------------ Dipole moment 0.000000000000 0.000000000000 0.000000000000 Second moment of charge distribution : XX : 43.831141 YY : 14.974055 ZZ : 9.166704 XY : 0.000000 YZ : 0.000000 YZ : 0.000000 Spherical average : 22.657300 Total one-electron energy 0.6764043307 a.u. in tpdaibj out of tpdaibj @CHECKOUT-I, Total execution time : 1.0500 seconds. in runit xvee 0 GETMEM: Allocated 24 MB of memory in. EOM-CC2 density and intermediates are calculated. The iterative expansion of D(ai) converged after 13 iterations. ---------------------------------------------------------------------- Natural orbital occupation numbers ---------------------------------------------------------------------- 1.99951 1.99950 1.97920 1.97178 1.96049 1.93622 0.99646 0.98428 0.03752 0.02476 0.01674 0.01594 0.01300 0.01014 0.00767 0.00742 0.00619 0.00511 0.00454 0.00362 0.00343 0.00248 0.00242 0.00179 0.00178 0.00120 0.00105 0.00103 0.00064 0.00061 0.00058 0.00053 0.00051 0.00048 0.00041 0.00031 0.00028 0.00016 0.00015 0.00009 Trace of density matrix : 14.0000000000. ---------------------------------------------------------------------- Density calculation successfully completed. @CHECKOUT-I, Total execution time : 0.1300 seconds. in runit xdens 0 GETMEM: Allocated 24 MB of memory in. CC2 MO gammas will be sorted to Mulliken order. @CHECKOUT-I, Total execution time : 0.0500 seconds. in runit xanti 0 GETMEM: Allocated 24 MB of memory in. CC2 MO gammas will be transformed to the AO basis. @CHECKOUT-I, Total execution time : 0.0400 seconds. in runit xbcktrn 0 GETMEM: Allocated 24 MB of memory in. One- and two-electron integral derivatives are calculated for RHF-CC/MBPT gradients and dipole moments. Spherical gaussians are used. 2 types of atoms 2 symmetry operations Reflection in the XY-plane Rotation about the Z-axis 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 1 CGTO's of s type 1 CGTO's of p type 1 CGTO's of d type Atomic type number 2 -------------------- 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 coordinates ------------------------------------ 0 1 2 3 C #1 x 1 0 7 0 C #1 y 2 0 8 0 C #1 z 0 5 0 11 H #2 x 3 0 9 0 H #2 y 4 0 10 0 H #2 z 0 6 0 12 Cartesian Coordinates --------------------- Total number of coordinates: 12 1 C #1 1 x 1.3050199260 2 y 0.2313828158 3 z 0.0000000000 4 C #1 2 x -1.3050199260 5 y -0.2313828158 6 z 0.0000000000 7 H #2 1 x 2.6635451108 8 y -1.3498462116 9 z 0.0000000000 10 H #2 2 x -2.6635451108 11 y 1.3498462116 12 z 0.0000000000 Symmetry Coordinates -------------------- Number of coordinates in each symmetry: 4 2 4 2 Symmetry 1 1 C #1 x 1 - 4 2 C #1 y 2 - 5 3 H #2 x 7 - 10 4 H #2 y 8 - 11 Symmetry 2 5 C #1 z 3 + 6 6 H #2 z 9 + 12 Symmetry 3 7 C #1 x 1 + 4 8 C #1 y 2 + 5 9 H #2 x 7 + 10 10 H #2 y 8 + 11 Symmetry 4 11 C #1 z 3 - 6 12 H #2 z 9 - 12 Symmmetry Orbitals ------------------ Number of orbitals in each symmetry: 16 5 16 5 Symmetry 1 1 C #1 s 1 + 2 2 C #1 s 3 + 4 3 C #1 s 5 + 6 4 C #1 s 7 + 8 5 C #1 x 9 - 10 6 C #1 x 11 - 12 7 C #1 y 13 - 14 8 C #1 y 15 - 16 9 C #1 xx 21 + 22 10 C #1 xy 23 + 24 11 C #1 yy 27 + 28 12 C #1 zz 31 + 32 13 H #2 s 33 + 34 14 H #2 s 35 + 36 15 H #2 x 37 - 38 16 H #2 y 39 - 40 Symmetry 2 17 C #1 z 17 + 18 18 C #1 z 19 + 20 19 C #1 xz 25 - 26 20 C #1 yz 29 - 30 21 H #2 z 41 + 42 Symmetry 3 22 C #1 s 1 - 2 23 C #1 s 3 - 4 24 C #1 s 5 - 6 25 C #1 s 7 - 8 26 C #1 x 9 + 10 27 C #1 x 11 + 12 28 C #1 y 13 + 14 29 C #1 y 15 + 16 30 C #1 xx 21 - 22 31 C #1 xy 23 - 24 32 C #1 yy 27 - 28 33 C #1 zz 31 - 32 34 H #2 s 33 - 34 35 H #2 s 35 - 36 36 H #2 x 37 + 38 37 H #2 y 39 + 40 Symmetry 4 38 C #1 z 17 - 18 39 C #1 z 19 - 20 40 C #1 xz 25 + 26 41 C #1 yz 29 + 30 42 H #2 z 41 - 42 Translational redundant coordinates are : ----------------------------------------- perturbation 1 in 3 (x-translation) perturbation number: 7 perturbation 2 in 3 (y-translation) perturbation number: 8 perturbation 1 in 2 (z-translation) perturbation number: 5 relation for x-direction : 1 = - ( 3 ) relation for y-direction : 2 = - ( 4 ) relation for z-direction : 1 = - ( 2 ) 4 2 4 2 Translational invariance is used. Nuclear repulsion gradient -------------------------- C #1 x -8.9695938235 C #1 y -3.6918381104 H #2 x -2.5288372769 H #2 y 2.3112256726 C #1 1 -4.4847969117 -1.8459190552 0.0000000000 C #1 2 4.4847969117 1.8459190552 0.0000000000 H #2 1 -1.2644186385 1.1556128363 0.0000000000 H #2 2 1.2644186385 -1.1556128363 0.0000000000 Kinetic energy integral gradient -------------------------------- C #1 x -0.7641708893 C #1 y -0.8468421408 H #2 x -0.5597008758 H #2 y 0.6118862773 C #1 1 -0.3820854447 -0.4234210704 0.0000000000 C #1 2 0.3820854447 0.4234210704 0.0000000000 H #2 1 -0.2798504379 0.3059431386 0.0000000000 H #2 2 0.2798504379 -0.3059431386 0.0000000000 Nuclear attraction integral gradient ------------------------------------ C #1 x 20.2792732183 C #1 y 10.4510259104 H #2 x 6.6813935208 H #2 y -6.5608492898 C #1 1 10.1396366092 5.2255129552 0.0000000000 C #1 2 -10.1396366092 -5.2255129552 0.0000000000 H #2 1 3.3406967604 -3.2804246449 0.0000000000 H #2 2 -3.3406967604 3.2804246449 0.0000000000 Reorthonormalization gradient ----------------------------- C #1 x -0.3336800584 C #1 y -0.5349542864 H #2 x -0.2930117537 H #2 y 0.3631660069 C #1 1 -0.1668400292 -0.2674771432 0.0000000000 C #1 2 0.1668400292 0.2674771432 0.0000000000 H #2 1 -0.1465058769 0.1815830034 0.0000000000 H #2 2 0.1465058769 -0.1815830034 0.0000000000 Electronic contributions to dipole moment ----------------------------------------- All components zero by symmetry Conversion factor used: 1 Debye = 2.54177000 a.u. Evaluation of 1e integral derivatives required 0.03 seconds. Sort of Gammas required for CC/MBPT gradients. Sort performed in core. Sort of Gammas required 0.03 seconds. Two-electron integral gradient ------------------------------ C #1 x -10.2118284473 C #1 y -5.3773913727 H #2 x -3.2998436143 H #2 y 3.2745713331 C #1 1 -5.1059142236 -2.6886956864 0.0000000000 C #1 2 5.1059142236 2.6886956864 0.0000000000 H #2 1 -1.6499218072 1.6372856665 0.0000000000 H #2 2 1.6499218072 -1.6372856665 0.0000000000 Evaluation of 2e integral derivatives required 0.62 seconds. Molecular gradient ------------------ C #1 x 0.0000000000 C #1 y 0.0000000000 H #2 x 0.0000000000 H #2 y 0.0000000000 C #1 1 0.0000000000 0.0000000000 0.0000000000 C #1 2 0.0000000000 0.0000000000 0.0000000000 H #2 1 0.0000000000 0.0000000000 0.0000000000 H #2 2 0.0000000000 0.0000000000 0.0000000000 Molecular gradient norm 0.477E-10 Total dipole moment ------------------- All components zero by symmetry Conversion factor used: 1 Debye = 2.54177000 a.u. cpu in psphcrt 9.99999046325684D-003 cpu in intexp 3.00000309944153D-002 cpu in dfock 0.00000000000000D+000 cpu in drsym2 0.00000000000000D+000 cpu in dplunk 0.00000000000000D+000 @CHECKOUT-I, Total execution time : 0.6500 seconds. in runit xvdint 0 @GTFLGS-W, Keyword ZETA_CONV not known and is ignored. JODA beginning optimization cycle # 13. Retrieving information from last optimization cycle. Internal coordinate forces and energy gradients (atomic units): R dV/dR R dV/dR R dV/dR [RCC ] 2.65075 0.0000000 [RCH ] 2.08468 0.0000000 [A ] 2.10510 0.0000000 [RCH ] 2.08468 0.0000000 [A ] 2.10510 0.0000000 [D180 ] 3.14159 0.0000000 Hessian from cycle 12 read. BFGS update using last two gradients and previous step. Optimization cycle 13. Updating structure with Newton-Raphson step. @EFOL-I, Current internal coordinate Hessian written to FCMINT. There are 3 independent internal coordinates which will be optimized. Hessian matrix in totally symmetric symmetry coordinates: RCC RCH A RCC 0.482857 -0.004536 0.073069 RCH -0.004536 0.349276 0.033574 A 0.073069 0.033574 0.165736 The eigenvectors of the Hessian matrix: 1 2 3 RCC 0.210156 0.053274 0.976215 RCH 0.162444 -0.986537 0.018867 A -0.964078 -0.154615 0.215980 The eigenvalues of the Hessian matrix: 0.14415 0.35478 0.49894 Gradients along Hessian eigenvectors: 0.00000 0.00000 0.00000 There are 0 negative eigenvalues. Summary of Optimization Cycle: The maximum unscaled step is: 0.00000. Scale factor set to: 1.00000. Forces are in hartree/bohr and hartree/radian. Parameter values are in Angstroms and degrees. -------------------------------------------------------------------------- Parameter dV/dR Step Rold Rnew -------------------------------------------------------------------------- RCC 0.0000000000 0.0000000000 1.4027146503 1.4027146504 RCH 0.0000000000 0.0000000000 1.1031630400 1.1031630400 A 0.0000000000 -0.0000000007 120.6136009417 120.6136009410 -------------------------------------------------------------------------- Minimum force: 0.000000000 / RMS force: 0.000000000 -------------------------------------------------------------------------------- RMS gradient is below .10000E-09. Convergence criterion satisfied. Optimization completed. -------------------------------------------------------------------------------- Interatomic distance matrix (Angstroms) C C H H [ 1] [ 2] [ 3] [ 4] C [ 1] 0.00000 C [ 2] 1.40271 0.00000 H [ 3] 1.10316 2.18188 0.00000 H [ 4] 2.18188 1.10316 3.16031 0.00000 @EFOL-I, Writing out completion flag to disk in runit xjoda 0 GETMEM: Allocated 24 MB of memory in. Property integrals will be calculated. -------------------------------------------------------------- Property evaluated at Property type X Y Z -------------------------------------------------------------- Dipole moment ---- ---- ---- Quadrupole moment ---- ---- ---- Octopole moment ---- ---- ---- Relativisitic corr. ---- ---- ---- Second moment 0.0000000 0.0000000 0.0000000 Electron density 1.3050199 0.2313828 0.0000000 Electron density -1.3050199 -0.2313828 0.0000000 Electron density 2.6635451 -1.3498462 0.0000000 Electron density -2.6635451 1.3498462 0.0000000 Field gradient 1.3050199 0.2313828 0.0000000 Field gradient -1.3050199 -0.2313828 0.0000000 Field gradient 2.6635451 -1.3498462 0.0000000 Field gradient -2.6635451 1.3498462 0.0000000 Potential 1.3050199 0.2313828 0.0000000 Potential -1.3050199 -0.2313828 0.0000000 Potential 2.6635451 -1.3498462 0.0000000 Potential -2.6635451 1.3498462 0.0000000 -------------------------------------------------------------- @CHECKOUT-I, Total execution time : 0.2400 seconds. in runit xvprop 0 @DRVPRP-I, Properties computed from the SCF density matrix follow. Components of electric dipole moment X = 0.0000000000 Y = 0.0000000000 Z = 0.0000000000 Components of second moment XX = 41.7116853696 YY = 13.8613500228 ZZ = 11.2062977529 XY = -1.9258207395 XZ = 0.0000000000 YZ = 0.0000000000 Components of electric quadrupole moment XX = 3.3046948805 YY = -0.4286673830 ZZ = -2.8760274975 XY = -2.4621323889 XZ = 0.0000000000 YZ = 0.0000000000 Components of electric octopole moment XXX = 0.0000000000 YYY = 0.0000000000 ZZZ = 0.0000000000 XXY = 0.0000000000 XXZ = 0.0000000000 XYY = 0.0000000000 YYZ = 0.0000000000 XZZ = 0.0000000000 YZZ = 0.0000000000 XYZ = 0.0000000000 Relativistic correction to the energy Darwin = 0.1205578658 p**4 = -0.1501159163 Total = -0.0295580506 Electric field gradient at atomic centers Z-matrix center 1: XX = -0.2114394670 YY = 0.1951094658 ZZ = 0.0163300012 XY = 0.4390712626 XZ = 0.0000000000 YZ = 0.0000000000 Z-matrix center 2: XX = -0.2114394670 YY = 0.1951094658 ZZ = 0.0163300012 XY = 0.4390712626 XZ = 0.0000000000 YZ = 0.0000000000 Z-matrix center 3: XX = 0.0788380047 YY = 0.0799113103 ZZ = -0.1587493150 XY = -0.2311055946 XZ = 0.0000000000 YZ = 0.0000000000 Z-matrix center 4: XX = 0.0788380047 YY = 0.0799113103 ZZ = -0.1587493150 XY = -0.2311055946 XZ = 0.0000000000 YZ = 0.0000000000 Electrostatic potential at atomic centers Z-matrix Potential center [<1/r>] 1 -14.6701580794 2 -14.6701580794 3 -1.0182814923 4 -1.0182814923 @DRVPRP-I, Properties computed from the correlated density matrix follow. Components of electric dipole moment X = 0.0000000000 Y = 0.0000000000 Z = 0.0000000000 Components of second moment XX = 43.7703375583 YY = 15.1177426474 ZZ = 9.2809336881 XY = -1.0449926284 XZ = 0.0000000000 YZ = 0.0000000000 Components of electric quadrupole moment XX = 0.9115569717 YY = -1.6184159457 ZZ = 0.7068589739 XY = -3.7833745555 XZ = 0.0000000000 YZ = 0.0000000000 Components of electric octopole moment XXX = 0.0000000000 YYY = 0.0000000000 ZZZ = 0.0000000000 XXY = 0.0000000000 XXZ = 0.0000000000 XYY = 0.0000000000 YYZ = 0.0000000000 XZZ = 0.0000000000 YZZ = 0.0000000000 XYZ = 0.0000000000 Relativistic correction to the energy Darwin = 0.1206617645 p**4 = -0.1504353883 Total = -0.0297736238 Electric field gradient at atomic centers Z-matrix center 1: XX = -0.3352904550 YY = -0.4492064033 ZZ = 0.7844968583 XY = -0.0043805332 XZ = 0.0000000000 YZ = 0.0000000000 Z-matrix center 2: XX = -0.3352904550 YY = -0.4492064033 ZZ = 0.7844968583 XY = -0.0043805332 XZ = 0.0000000000 YZ = 0.0000000000 Z-matrix center 3: XX = 0.0441085193 YY = 0.0878497142 ZZ = -0.1319582335 XY = -0.2351919142 XZ = 0.0000000000 YZ = 0.0000000000 Z-matrix center 4: XX = 0.0441085193 YY = 0.0878497142 ZZ = -0.1319582335 XY = -0.2351919142 XZ = 0.0000000000 YZ = 0.0000000000 Electrostatic potential at atomic centers Z-matrix Potential center [<1/r>] 1 -14.6953915299 2 -14.6953915299 3 -1.0499776489 4 -1.0499776489 Mulliken population analysis of SCF density. Total density is analyzed. Population analysis by orbitals. ------------------------------------------------------- Z-matrix Center Function Population ------------------------------------------------------- 1 S 1.17566365 2 S 1.17566365 1 S 0.81851653 2 S 0.81851653 1 S 0.78492103 2 S 0.78492103 1 S 0.61823754 2 S 0.61823754 1 P 0.82462418 2 P 0.82462418 1 P 0.05633006 2 P 0.05633006 1 P 0.63839301 2 P 0.63839301 1 P 0.23980766 2 P 0.23980766 1 P 0.67894055 2 P 0.67894055 1 P 0.30505330 2 P 0.30505330 1 D 0.00496845 2 D 0.00496845 1 D 0.01853992 2 D 0.01853992 1 D 0.00927141 2 D 0.00927141 1 D 0.00321013 2 D 0.00321013 1 D 0.00082200 2 D 0.00082200 1 D 0.00239366 2 D 0.00239366 3 S 0.46595432 4 S 0.46595432 3 S 0.32584991 4 S 0.32584991 3 P 0.00849974 4 P 0.00849974 3 P 0.01409021 4 P 0.01409021 3 P 0.00591275 4 P 0.00591275 ------------------------------------------------------- Population analysis by atoms (atomic charges). ------------------------------------------------------- Z-matrix Center Function Population ------------------------------------------------------- 1 6.17969306 2 6.17969306 3 0.82030694 4 0.82030694 ------------------------------------------------------- Mulliken population analysis of SCF density. Total density is analyzed. Population analysis by orbitals. ------------------------------------------------------- Z-matrix Center Function Population ------------------------------------------------------- 1 S 1.17538871 2 S 1.17538871 1 S 0.81776958 2 S 0.81776958 1 S 0.80136767 2 S 0.80136767 1 S 0.65061779 2 S 0.65061779 1 P 0.88996285 2 P 0.88996285 1 P 0.05718101 2 P 0.05718101 1 P 0.89451398 2 P 0.89451398 1 P 0.28533866 2 P 0.28533866 1 P 0.36639569 2 P 0.36639569 1 P 0.13683325 2 P 0.13683325 1 D 0.00846165 2 D 0.00846165 1 D 0.02626992 2 D 0.02626992 1 D 0.00974349 2 D 0.00974349 1 D 0.00694471 2 D 0.00694471 1 D 0.00409381 2 D 0.00409381 1 D 0.00427319 2 D 0.00427319 3 S 0.48144574 4 S 0.48144574 3 S 0.35538684 4 S 0.35538684 3 P 0.01088683 4 P 0.01088683 3 P 0.01321551 4 P 0.01321551 3 P 0.00390910 4 P 0.00390910 ------------------------------------------------------- Population analysis by atoms (atomic charges). ------------------------------------------------------- Z-matrix Center Function Population ------------------------------------------------------- 1 6.13515598 2 6.13515598 3 0.86484402 4 0.86484402 ------------------------------------------------------- in runit xprops 0