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 ------------------------------------------------------------------- Carbon monoxide, CIS/aug-pVDZ excitation energies C O 1 R R = 1.110789192663185 *ACES2(CALC=SCF,EXCITE=CIS,BASIS=AUG-PVDZ ESTATE_CONV=10,SCF_CONV=10) %excite* 1 1 1 7 0 8 0 1.0 ------------------------------------------------------------------- ACES2 Control Parameters ------------------------------------------------------------------- External Internal Value Units Name Name ------------------------------------------------------------------- PRINT IPRNT 0 *** CALCLEVEL ICLLVL SCF [ 0] *** DERIV_LEV IDRLVL ZERO [ 0] *** CC_CONV ICCCNV 10D- 7 *** SCF_CONV ISCFCV 10D- 10 *** XFORM_TOL IXFTOL 10D- 11 *** CC_MAXCYC ICCCYC 0 cycles LINDEP_TOL ILINDP 8 *** RDO IRDOFM OFF [ 0] *** SCF_EXTRAPO IRPP ON [ 1] *** REFERENCE IREFNC RHF [ 0] *** CC_EXPORDER ICCEOR 0 *** TAMP_SUM IEVERY 0 *** NTOP_TAMP ITOPT2 15 *** CCORBOPT ICCORB OFF [ 0] x 0.01 SCF_MAXCYC ISCFCY 150 cycles OCCUPATION IOCCU ESTIMATED BY SCF PROPS IPROPS OFF [ 0] *** RELAX_DENS IRDENS OFF [ 0] *** SCF_EXPORDE IRPPOR 6 *** CC_EXTRAPOL ICCEXT DIIS [ 1] *** BRUECKNER IBRKNR OFF [ 0] *** XFIELD IXEFLD 0 x 10-6 YFIELD IYEFLD 0 x 10-6 ZFIELD IZEFLD 0 x 10-6 SAVE_INTS ISVINT OFF [ 0] *** DROPMO IDRPMO NONE CHARGE ICHRGE 0 *** MULTIPLICTY IMULTP 1 *** CPHF_CONVER ICPHFT 10D- 12 *** CPHF_MAXCYC ICPHFC 64 cycles INCORE INCORE OFF [ 0] *** MEMORY_SIZE IMEMSZ 6500000 words FILE_RECSIZ IFLREC 4096 words NON-HF INONHF OFF [ 0] *** ORBITALS IORBTP STANDARD [ 0] *** SCF_EXPSTAR IRPPLS 8 *** LOCK_ORBOCC ILOCOC OFF [ 0] *** HBAR IHBAR OFF [ 0] *** CACHE_RECS ICHREC 10 *** GUESS IGUESS MOREAD [ 0] *** JODA_PRINT IJPRNT 0 *** GEO_METHOD INR SINGLE_POINT [ 5] *** GEO_CONV ICONTL 5 H/bohr EIGENVECTOR IVEC 1 *** NEGEVAL IDIE ABORT [ 0] *** CURVILINEAR ICURVY OFF [ 0] *** SCALE_ON ISTCRT 0 *** GEO_MAXSTEP IMXSTP 300 millibohr VIBRATION IVIB NO [ 0] *** EVAL_HESS IRECAL 0 # of cyc. INTEGRALS INTTYP VMOL [ 1] *** FD_STEPSIZE IDISFD 0 10-4 bohr POINTS IGRDFD 0 *** CONTRACTION ICNTYP GENERAL [ 1] *** SYMMETRY ISYM ON [ 0] *** BASIS IBASIS AUG-PVDZ [ 33] *** 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 TDA [ 1] *** LINEQ_CONV IZTACN 10D- 7 cycles TREAT_PERT ITREAT SIMULTANEOUS [ 0] *** ESTATE_PROP IEXPRP OFF [ 0] *** GEO_MAXCYC IOPTCY 50 *** ABCDTYPE IABCDT STANDARD [ 0] *** AO_LADDERS IAOLAD SINGLEPASS [ 1] *** FOCK IFOCK AO [ 1] *** ESTATE_MAXC IEXMXC 20 *** ESTATE_CONV IEXTOL 10D- 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] *** ------------------------------------------------------------------- 2 entries found in Z-matrix Job Title : Carbon monoxide, CIS/aug-pVDZ excitation energies There are 1 unique internal coordinates. Of these, 0 will be optimized. User supplied Z-matrix: -------------------------------------------------------------------------------- SYMBOL BOND LENGTH ANGLE ANGLE DIHED ANGLE TO (ANGST) WRT (DEG) WRT (DEG) -------------------------------------------------------------------------------- C O 1 R *Initial values for internal coordinates* Name Value R 1.110789 -------------------------------------------------------------------------------- 1 C 6 12.00000 2 O 8 15.99491 Rotational constants (in cm-1): 1.9927335779 1.9927335779 Rotational constants (in MHz): 59740.6581138842 59740.6581138842 ******************************************************************************** The full molecular point group is CXv . The largest Abelian subgroup of the full molecular point group is C2v . The computational point group is C2v . ******************************************************************************** -------------------------------------------------------------------------------- Analysis of internal coordinates specified by Z-matrix -------------------------------------------------------------------------------- *The nuclear repulsion energy is 22.86708 a.u. *There is 1 degree of freedom within the tot. symm. molecular subspace. *Z-matrix requests optimization of 0 coordinates. *The optimization is constrained. *The following 1 parameters can have non-zero derivatives within the totally symmetric subspace: R [ 1] *The following 0 parameters are to be optimized: *The following coordinates must be varied in an unconstrained optimization. R [ 1] -------------------------------------------------------------------------------- ---------------------------------------------------------------- Z-matrix Atomic Coordinates (in bohr) Symbol Number X Y Z ---------------------------------------------------------------- C 6 0.00000000 0.00000000 1.19931532 O 8 0.00000000 0.00000000 -0.89977247 ---------------------------------------------------------------- Interatomic distance matrix (Angstroms) C O [ 1] [ 2] C [ 1] 0.00000 O [ 2] 1.11079 0.00000 Rotational constants (in cm-1): 1.9927335779 0.0000000000 Rotational constants (in MHz): 59740.6581138842 0.0000000000 There are 46 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) *** Carbon monoxide, CIS/aug-pVDZ excitation energies 2 2 X Y 0.10E-08 0 0 9999.00 3.00 6.00000000 1 3 1 1 1 C #1 0.000000000000 0.000000000000 1.199315323715 10 4 6665.0000000000 0.0006920000 -0.0001460000 0.000000000 0.0000000000 1000.0000000000 0.0053290000 -0.0011540000 0.000000000 0.0000000000 228.0000000000 0.0270770000 -0.0057250000 0.000000000 0.0000000000 64.7100000000 0.1017180000 -0.0233120000 0.000000000 0.0000000000 21.0600000000 0.2747400000 -0.0639550000 0.000000000 0.0000000000 7.4950000000 0.4485640000 -0.1499810000 0.000000000 0.0000000000 2.7970000000 0.2850740000 -0.1272620000 0.000000000 0.0000000000 0.5215000000 0.0152040000 0.5445290000 0.000000000 0.0000000000 0.1596000000 -0.0031910000 0.5804960000 1.000000000 0.0000000000 0.0469000000 0.0000000000 0.0000000000 0.000000000 1.0000000000 5 3 9.4390000000 0.0381090000 0.0000000000 0.000000000 2.0020000000 0.2094800000 0.0000000000 0.000000000 0.5456000000 0.5085570000 0.0000000000 0.000000000 0.1517000000 0.4688420000 1.0000000000 0.000000000 0.0404100000 0.0000000000 0.0000000000 1.000000000 2 2 0.5500000000 1.0000000000 0.0000000000 0.1510000000 0.0000000000 1.0000000000 8.00000000 1 3 1 1 1 O #2 0.000000000000 0.000000000000 -0.899772472532 10 4 11720.0000000000 0.0007100000 -0.0001600000 0.000000000 0.0000000000 1759.0000000000 0.0054700000 -0.0012630000 0.000000000 0.0000000000 400.8000000000 0.0278370000 -0.0062670000 0.000000000 0.0000000000 113.7000000000 0.1048000000 -0.0257160000 0.000000000 0.0000000000 37.0300000000 0.2830620000 -0.0709240000 0.000000000 0.0000000000 13.2700000000 0.4487190000 -0.1654110000 0.000000000 0.0000000000 5.0250000000 0.2709520000 -0.1169550000 0.000000000 0.0000000000 1.0130000000 0.0154580000 0.5573680000 0.000000000 0.0000000000 0.3023000000 -0.0025850000 0.5727590000 1.000000000 0.0000000000 0.0789600000 0.0000000000 0.0000000000 0.000000000 1.0000000000 5 3 17.7000000000 0.0430180000 0.0000000000 0.000000000 3.8540000000 0.2289130000 0.0000000000 0.000000000 1.0460000000 0.5087280000 0.0000000000 0.000000000 0.2753000000 0.4605310000 1.0000000000 0.000000000 0.0685600000 0.0000000000 0.0000000000 1.000000000 2 2 1.1850000000 1.0000000000 0.0000000000 0.3320000000 0.0000000000 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 : 22.8670759202 a.u. required memory for a1 array 4040514 words required memory for a2 array 2140616 words GETMEM: Allocated 31 MB of memory in. @MOLECU-I, One electron integrals required 0.03000 seconds. @TWOEL-I, 20634 integrals of symmetry type I I I I @TWOEL-I, 54522 integrals of symmetry type I J I J @TWOEL-I, 31497 integrals of symmetry type I I J J @TWOEL-I, 23276 integrals of symmetry type I J K L @TWOEL-I, Total number of 2-e integrals 129929. @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 : 0.0200 seconds. in runit xvmol2ja 0 scf called There are 46 functions in the AO basis. There are 4 irreducible representations. Irrep # of functions 1 22 2 10 3 10 4 4 Parameters for SCF calculation: SCF reference function: RHF Maximum number of iterations: 150 Full symmetry point group: CXv Computational point group: C2v Initial density matrix: MOREAD SCF convergence tolerance: 10**(-10) DIIS convergence acceleration: ON Latest start for DIIS: 8 DIIS order: 6 Memory information: 158279 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 1.00000000000000 norm,i 2 1.00000000000000 norm,i 3 1.00000000000000 norm,i 4 1.00000000000000 norm,i 5 1.00000000000000 norm,i 6 1.00000000000000 norm,i 7 1.00000000000000 norm,i 8 12.0000000000000 norm,i 9 12.0000000000000 norm,i 10 4.00000000000000 norm,i 11 4.00000000000000 norm,i 12 1.00000000000000 norm,i 13 1.00000000000000 norm,i 14 1.00000000000000 norm,i 15 1.00000000000000 norm,i 16 1.00000000000000 norm,i 17 1.00000000000000 norm,i 18 1.00000000000000 norm,i 19 12.0000000000000 norm,i 20 12.0000000000000 norm,i 21 4.00000000000000 norm,i 22 4.00000000000000 norm,i 23 0.582554543127711 norm,i 24 0.397723165503097 norm,i 25 0.381844394480815 norm,i 26 0.00000000000000D+000 norm,i 27 0.938107385967064 norm,i 28 0.599850600825820 norm,i 29 0.00000000000000D+000 norm,i 30 0.504006672788477 norm,i 31 -0.639253199750621 norm,i 32 0.387196595036240 norm,i 33 0.582554543127711 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 1.00000000000000 norm,i 39 0.00000000000000D+000 norm,i 40 0.00000000000000D+000 norm,i 41 0.00000000000000D+000 norm,i 42 0.00000000000000D+000 norm,i 43 0.00000000000000D+000 norm,i 44 5.49596909987474D-312 norm,i 45 2.07955587562521D-312 norm,i 46 7.23600564887140D-312 @INITGES-I, Occupancies from core Hamiltonian: Alpha population by irrep: 5 1 1 0 Beta population by irrep: 5 1 1 0 -------------------------------------------------------------------- Iteration Total Energy Largest Density Difference -------------------------------------------------------------------- 0 22.8670759202 0.0000000000D+00 current occupation vector 5 1 1 0 5 1 1 0 processed 20634 ao basis integrals from 35 buffers. processed 31497 ao basis integrals from 53 buffers. processed 54522 ao basis integrals from 91 buffers. 1 -101.6066380564 0.1194033326D+02 largest error matrix element: -0.1995039625D+01 norm of error vector: 0.6947232365D+01 current occupation vector 5 1 1 0 5 1 1 0 processed 20634 ao basis integrals from 35 buffers. processed 31497 ao basis integrals from 53 buffers. processed 54522 ao basis integrals from 91 buffers. 2 -99.5167601061 0.1180002204D+02 largest error matrix element: -0.1743413578D+01 norm of error vector: 0.6169297544D+01 current occupation vector 5 1 1 0 5 1 1 0 processed 20634 ao basis integrals from 35 buffers. processed 31497 ao basis integrals from 53 buffers. processed 54522 ao basis integrals from 91 buffers. 3 -105.4351438854 0.8858271374D+01 largest error matrix element: -0.1781334059D+01 norm of error vector: 0.6853396175D+01 current occupation vector 5 1 1 0 5 1 1 0 processed 20634 ao basis integrals from 35 buffers. processed 31497 ao basis integrals from 53 buffers. processed 54522 ao basis integrals from 91 buffers. 4 -101.5099855841 0.8843053542D+01 largest error matrix element: -0.1814684354D+01 norm of error vector: 0.6349436853D+01 current occupation vector 5 1 1 0 5 1 1 0 sum over diagonal and offdiagdiagonal of C(T)*S*C for irrep 1 6.69575506151432D-013 -5.77422666907905D-013 reorthoganalization of MOs is carried out sum over diagonal and offdiagdiagonal of C(T)*S*C for irrep 1 -3.33066907387547D-015 2.28871047346961D-015 sum over diagonal and offdiagdiagonal of C(T)*S*C for irrep 2 6.10622663543836D-015 -9.99968437091830D-015 reorthoganalization of MOs is carried out sum over diagonal and offdiagdiagonal of C(T)*S*C for irrep 2 -1.11022302462516D-016 1.19883002950669D-015 sum over diagonal and offdiagdiagonal of C(T)*S*C for irrep 3 2.99760216648792D-015 -5.95212730777293D-015 reorthoganalization of MOs is carried out sum over diagonal and offdiagdiagonal of C(T)*S*C for irrep 3 -3.33066907387547D-016 1.21651172316661D-015 sum over diagonal and offdiagdiagonal of C(T)*S*C for irrep 4 -1.55431223447522D-015 1.39919339677864D-015 reorthoganalization of MOs is carried out sum over diagonal and offdiagdiagonal of C(T)*S*C for irrep 4 4.44089209850063D-016 -4.52064872081409D-016 processed 20634 ao basis integrals from 35 buffers. processed 31497 ao basis integrals from 53 buffers. processed 54522 ao basis integrals from 91 buffers. 5 -104.3780652190 0.8683227365D+01 largest error matrix element: -0.1660412644D+01 norm of error vector: 0.7021680714D+01 current occupation vector 5 1 1 0 5 1 1 0 processed 20634 ao basis integrals from 35 buffers. processed 31497 ao basis integrals from 53 buffers. processed 54522 ao basis integrals from 91 buffers. 6 -101.1185103317 0.8628848660D+01 largest error matrix element: -0.1713520189D+01 norm of error vector: 0.6878641276D+01 current occupation vector 5 1 1 0 5 1 1 0 processed 20634 ao basis integrals from 35 buffers. processed 31497 ao basis integrals from 53 buffers. processed 54522 ao basis integrals from 91 buffers. 7 -104.2980721206 0.7367055912D+01 largest error matrix element: -0.1626124778D+01 norm of error vector: 0.7050136112D+01 current occupation vector 5 1 1 0 5 1 1 0 processed 20634 ao basis integrals from 35 buffers. processed 31497 ao basis integrals from 53 buffers. processed 54522 ao basis integrals from 91 buffers. 8 -101.0495159110 0.7353880453D+01 largest error matrix element: 0.1691981421D+01 norm of error vector: 0.6920750532D+01 current occupation vector 5 1 1 0 5 1 1 0 processed 20634 ao basis integrals from 35 buffers. processed 31497 ao basis integrals from 53 buffers. processed 54522 ao basis integrals from 91 buffers. 9 -112.2373902453 0.3863379500D+01 largest error matrix element: -0.5327856014D+00 norm of error vector: 0.2229415543D+01 current occupation vector 5 1 1 0 5 1 1 0 sum over diagonal and offdiagdiagonal of C(T)*S*C for irrep 1 6.61359855769206D-013 6.31108506385009D-013 reorthoganalization of MOs is carried out sum over diagonal and offdiagdiagonal of C(T)*S*C for irrep 1 -1.99840144432528D-015 -1.14320214543089D-014 sum over diagonal and offdiagdiagonal of C(T)*S*C for irrep 2 6.10622663543836D-015 -4.37423589950763D-016 reorthoganalization of MOs is carried out sum over diagonal and offdiagdiagonal of C(T)*S*C for irrep 2 -6.66133814775094D-016 -8.78896354731427D-016 sum over diagonal and offdiagdiagonal of C(T)*S*C for irrep 3 6.10622663543836D-015 4.84976601944771D-016 reorthoganalization of MOs is carried out sum over diagonal and offdiagdiagonal of C(T)*S*C for irrep 3 -2.22044604925031D-016 4.78346808892163D-016 sum over diagonal and offdiagdiagonal of C(T)*S*C for irrep 4 -1.66533453693773D-015 -1.09557220013896D-015 reorthoganalization of MOs is carried out sum over diagonal and offdiagdiagonal of C(T)*S*C for irrep 4 0.00000000000000D+000 -1.31661544006677D-016 processed 20634 ao basis integrals from 35 buffers. processed 31497 ao basis integrals from 53 buffers. processed 54522 ao basis integrals from 91 buffers. 10 -112.6213800502 0.4917469913D+00 largest error matrix element: -0.2611385535D+00 norm of error vector: 0.1060116188D+01 current occupation vector 5 1 1 0 5 1 1 0 processed 20634 ao basis integrals from 35 buffers. processed 31497 ao basis integrals from 53 buffers. processed 54522 ao basis integrals from 91 buffers. 11 -112.7503580981 0.2646000215D+00 largest error matrix element: -0.5374364104D-01 norm of error vector: 0.1840933443D+00 current occupation vector 5 1 1 0 5 1 1 0 processed 20634 ao basis integrals from 35 buffers. processed 31497 ao basis integrals from 53 buffers. processed 54522 ao basis integrals from 91 buffers. 12 -112.7553295701 0.6412886083D-01 largest error matrix element: 0.6155049119D-02 norm of error vector: 0.2366591976D-01 current occupation vector 5 1 1 0 5 1 1 0 processed 20634 ao basis integrals from 35 buffers. processed 31497 ao basis integrals from 53 buffers. processed 54522 ao basis integrals from 91 buffers. 13 -112.7554555508 0.2477785675D-01 largest error matrix element: -0.4775562382D-02 norm of error vector: 0.1557845649D-01 current occupation vector 5 1 1 0 5 1 1 0 processed 20634 ao basis integrals from 35 buffers. processed 31497 ao basis integrals from 53 buffers. processed 54522 ao basis integrals from 91 buffers. 14 -112.7554809988 0.8220870179D-02 largest error matrix element: -0.4555772157D-03 norm of error vector: 0.1525704530D-02 current occupation vector 5 1 1 0 5 1 1 0 sum over diagonal and offdiagdiagonal of C(T)*S*C for irrep 1 6.58584298207643D-013 -4.88754596236756D-013 reorthoganalization of MOs is carried out sum over diagonal and offdiagdiagonal of C(T)*S*C for irrep 1 1.88737914186277D-015 1.06299709783583D-015 sum over diagonal and offdiagdiagonal of C(T)*S*C for irrep 2 7.99360577730113D-015 -8.60949893327024D-016 reorthoganalization of MOs is carried out sum over diagonal and offdiagdiagonal of C(T)*S*C for irrep 2 6.66133814775094D-016 3.91138710200791D-016 sum over diagonal and offdiagdiagonal of C(T)*S*C for irrep 3 4.21884749357560D-015 -1.95950542601748D-015 reorthoganalization of MOs is carried out sum over diagonal and offdiagdiagonal of C(T)*S*C for irrep 3 2.22044604925031D-016 1.29669501769944D-015 sum over diagonal and offdiagdiagonal of C(T)*S*C for irrep 4 -8.88178419700125D-016 -1.35167214852016D-015 reorthoganalization of MOs is carried out sum over diagonal and offdiagdiagonal of C(T)*S*C for irrep 4 -6.66133814775094D-016 7.77708263605211D-017 processed 20634 ao basis integrals from 35 buffers. processed 31497 ao basis integrals from 53 buffers. processed 54522 ao basis integrals from 91 buffers. 15 -112.7554813636 0.1821069542D-02 largest error matrix element: -0.6505105880D-04 norm of error vector: 0.2529421189D-03 current occupation vector 5 1 1 0 5 1 1 0 processed 20634 ao basis integrals from 35 buffers. processed 31497 ao basis integrals from 53 buffers. processed 54522 ao basis integrals from 91 buffers. 16 -112.7554813725 0.1757566438D-03 largest error matrix element: -0.4267538641D-05 norm of error vector: 0.2081653552D-04 current occupation vector 5 1 1 0 5 1 1 0 processed 20634 ao basis integrals from 35 buffers. processed 31497 ao basis integrals from 53 buffers. processed 54522 ao basis integrals from 91 buffers. 17 -112.7554813726 0.1544510642D-04 largest error matrix element: -0.6959514751D-06 norm of error vector: 0.4064669182D-05 current occupation vector 5 1 1 0 5 1 1 0 processed 20634 ao basis integrals from 35 buffers. processed 31497 ao basis integrals from 53 buffers. processed 54522 ao basis integrals from 91 buffers. 18 -112.7554813726 0.3638704448D-05 largest error matrix element: 0.2211836007D-06 norm of error vector: 0.7630819539D-06 current occupation vector 5 1 1 0 5 1 1 0 processed 20634 ao basis integrals from 35 buffers. processed 31497 ao basis integrals from 53 buffers. processed 54522 ao basis integrals from 91 buffers. 19 -112.7554813726 0.5119948971D-06 largest error matrix element: 0.2992658208D-07 norm of error vector: 0.1663046351D-06 current occupation vector 5 1 1 0 5 1 1 0 sum over diagonal and offdiagdiagonal of C(T)*S*C for irrep 1 6.70685729176057D-013 -4.81961729111824D-013 reorthoganalization of MOs is carried out sum over diagonal and offdiagdiagonal of C(T)*S*C for irrep 1 -4.21884749357560D-015 1.23052012715645D-014 sum over diagonal and offdiagdiagonal of C(T)*S*C for irrep 2 8.21565038222616D-015 -2.72025063863993D-015 reorthoganalization of MOs is carried out sum over diagonal and offdiagdiagonal of C(T)*S*C for irrep 2 5.55111512312578D-016 -1.19060623728661D-015 sum over diagonal and offdiagdiagonal of C(T)*S*C for irrep 3 7.10542735760100D-015 -3.03059715140785D-015 reorthoganalization of MOs is carried out sum over diagonal and offdiagdiagonal of C(T)*S*C for irrep 3 -4.44089209850063D-016 2.00541569303882D-015 sum over diagonal and offdiagdiagonal of C(T)*S*C for irrep 4 -2.22044604925031D-016 -2.14291417551642D-015 reorthoganalization of MOs is carried out sum over diagonal and offdiagdiagonal of C(T)*S*C for irrep 4 -8.88178419700125D-016 -2.05814083844545D-017 processed 20634 ao basis integrals from 35 buffers. processed 31497 ao basis integrals from 53 buffers. processed 54522 ao basis integrals from 91 buffers. 20 -112.7554813726 0.2177831000D-06 largest error matrix element: -0.2341660934D-08 norm of error vector: 0.7973189438D-08 current occupation vector 5 1 1 0 5 1 1 0 processed 20634 ao basis integrals from 35 buffers. processed 31497 ao basis integrals from 53 buffers. processed 54522 ao basis integrals from 91 buffers. 21 -112.7554813726 0.5009926918D-08 largest error matrix element: -0.6765947570D-09 norm of error vector: 0.2059316041D-08 current occupation vector 5 1 1 0 5 1 1 0 processed 20634 ao basis integrals from 35 buffers. processed 31497 ao basis integrals from 53 buffers. processed 54522 ao basis integrals from 91 buffers. 22 -112.7554813726 0.1093832802D-08 largest error matrix element: -0.3245042701D-10 norm of error vector: 0.1948556284D-09 current occupation vector 5 1 1 0 5 1 1 0 SCF has converged. processed 20634 ao basis integrals from 35 buffers. processed 31497 ao basis integrals from 53 buffers. processed 54522 ao basis integrals from 91 buffers. E(SCF)= -112.7554813726 0.8730921541D-10 Eigenvector printing suppressed. @PUTMOS-I, Writing converged MOs to NEWMOS. @PUTMOS-I, Symmetry 1 Full 5 Partial 2 @PUTMOS-I, Symmetry 2 Full 2 Partial 2 @PUTMOS-I, Symmetry 3 Full 2 Partial 2 @PUTMOS-I, Symmetry 4 Full 1 Partial 0 @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 -20.6777896084 -562.6759051290 SG+ A1 (1) 2 2 -11.3664509674 -309.2994080753 SG+ A1 (1) 3 3 -1.5422825617 -41.9679884937 SG+ A1 (1) 4 4 -0.8098433903 -22.0371408788 SG+ A1 (1) 5 33 -0.6487148379 -17.6525738723 PI B2 (3) 6 23 -0.6487148379 -17.6525738723 PI B1 (2) 7 5 -0.5525534252 -15.0358672069 SG+ A1 (1) +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ 8 34 0.0804294479 2.1886146079 PI B2 (3) 9 24 0.0804294479 2.1886146079 PI B1 (2) 10 6 0.0809549215 2.2029135906 SG+ A1 (1) 11 7 0.1062712487 2.8918115599 SG+ A1 (1) 12 25 0.1759117426 4.7868413821 PI B1 (2) 13 35 0.1759117426 4.7868413821 PI B2 (3) 14 8 0.2254695735 6.1353896498 SG+ A1 (1) 15 36 0.2482325349 6.7548064320 PI B2 (3) 16 26 0.2482325349 6.7548064320 PI B1 (2) 17 9 0.3347867014 9.1100844815 SG+ A1 (1) 18 43 0.4344511377 11.8221140551 DE A2 (4) 19 10 0.4344511377 11.8221140551 DE A1 (1) 20 11 0.5256972491 14.3050674694 SG+ A1 (1) 21 37 0.6067784144 16.5114163545 PI B2 (3) 22 27 0.6067784144 16.5114163545 PI B1 (2) 23 12 0.6981812465 18.9986343918 SG+ A1 (1) 24 28 0.7436846780 20.2368559337 PI B1 (2) 25 38 0.7436846780 20.2368559337 PI B2 (3) 26 13 0.9581363526 26.0724308368 SG+ A1 (1) 27 14 1.0553254606 28.7171027457 DE A1 (1) 28 44 1.0553254606 28.7171027457 DE A2 (4) 29 15 1.0691095882 29.0921910224 SG+ A1 (1) 30 29 1.2109308902 32.9513766981 PI B1 (2) 31 39 1.2109308902 32.9513766981 PI B2 (3) 32 16 1.4245493571 38.7642786818 SG+ A1 (1) 33 17 1.6563718782 45.0725422526 DE A1 (1) 34 45 1.6563718782 45.0725422526 DE A2 (4) 35 30 1.6849385998 45.8498886806 PI B1 (2) 36 40 1.6849385998 45.8498886806 PI B2 (3) 37 31 1.9743890748 53.7263015429 PI B1 (2) 38 41 1.9743890748 53.7263015429 PI B2 (3) 39 18 2.1585599209 58.7378864117 SG+ A1 (1) 40 19 2.2733815485 61.8623675319 SG+ A1 (1) 41 20 3.0193218850 82.1606035594 SG+ A1 (1) 42 21 3.5489647238 96.5730368687 DE A1 (1) 43 46 3.5489647238 96.5730368687 DE A2 (4) 44 32 3.6714058319 99.9048563069 PI B1 (2) 45 42 3.6714058319 99.9048563069 PI B2 (3) 46 22 4.0654559113 110.6275925989 SG+ A1 (1) VSCF finished. @CHECKOUT-I, Total execution time : 0.1700 seconds. in runit xvscf 0 scf called here for findif GETMEM: Allocated 24 MB of memory in. Partial RHF integral transformation Transformation of IIII integrals : 1 pass through the AO integral file was required. 20634 AO integrals were read. 17302 MO integrals were written to HF2. Transformation of IIJJ integrals : 1 pass through the AO integral file was required. 31497 AO integrals were read. 16170 MO integrals were written to HF2. Transformation of IJIJ integrals : 1 pass through the AO integral file was required. 54522 AO integrals were read. 28402 MO integrals were written to HF2. Transformation of IJKL integrals : 1 pass through the AO integral file was required. 23276 AO integrals were read. 9674 MO integrals were written to HF2. Summary of active molecular orbitals: ------------------------------------------------------------------------ Index Eigenvalue Symmetry Index Eigenvalue Symmetry ------------------------------------------------------------------------ 1 -20.6777896 1 24 4.0654559 1 2 -11.3664510 1 25 0.0804294 2 3 -1.5422826 1 26 0.1759117 2 4 -0.8098434 1 27 0.2482325 2 5 -0.5525534 1 28 0.6067784 2 6 -0.6487148 2 29 0.7436847 2 7 -0.6487148 3 30 1.2109309 2 8 0.0809549 1 31 1.6849386 2 9 0.1062712 1 32 1.9743891 2 10 0.2254696 1 33 3.6714058 2 11 0.3347867 1 34 0.0804294 3 12 0.4344511 1 35 0.1759117 3 13 0.5256972 1 36 0.2482325 3 14 0.6981812 1 37 0.6067784 3 15 0.9581364 1 38 0.7436847 3 16 1.0553255 1 39 1.2109309 3 17 1.0691096 1 40 1.6849386 3 18 1.4245494 1 41 1.9743891 3 19 1.6563719 1 42 3.6714058 3 20 2.1585599 1 43 0.4344511 4 21 2.2733815 1 44 1.0553255 4 22 3.0193219 1 45 1.6563719 4 23 3.5489647 1 46 3.5489647 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 0 PPPH 53243 PPHH 9759 PHPH 6028 PHHH 2334 HHHH 184 TOTAL 71548 compressed abcd list will be used @FORMT2-I, Second-order MBPT correlation energies: ---------------------------------------------- E(SCF) = -112.755481372613 a.u. E2(AA) = -0.039760865174 a.u. E2(AB) = -0.221400395432 a.u. E2(TOT) = -0.300922125780 a.u. Total MBPT(2) energy = -113.056403498393 a.u. ---------------------------------------------- Largest T2 amplitudes for spin case AB: _ _ _ _ _ _ i j a b i j a b i j a b ----------------------------------------------------------------------------- [ 7 7 35 35]-0.03867 [ 6 6 26 26]-0.03867 [ 7 6 35 26]-0.03086 [ 6 7 26 35]-0.03086 [ 5 5 35 35]-0.03020 [ 5 5 26 26]-0.03020 [ 5 5 17 17]-0.02748 [ 7 7 35 34]-0.02182 [ 7 7 34 35]-0.02182 [ 6 6 26 25]-0.02182 [ 6 6 25 26]-0.02182 [ 6 6 27 26]-0.01947 [ 6 6 26 27]-0.01947 [ 7 7 36 35]-0.01947 [ 7 7 35 36]-0.01947 ----------------------------------------------------------------------------- Norm of T2AB vector ( 20765 symmetry allowed elements): 0.2660063474. ----------------------------------------------------------------------------- @CHECKOUT-I, Total execution time : 0.0400 seconds. in runit xintprc 0 GETMEM: Allocated 24 MB of memory in. TDA 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 5 0 34 0 AA 1.0000 Guess vectors transform as symmetry 3. ----------------------------------------------------------------------- @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 -20.6778 0.000 0.000 0.000 0.000 0.000 0.000 2 1 -11.3665 0.000 0.000 0.000 0.000 0.000 0.000 3 1 -1.5423 0.000 0.000 0.000 0.000 0.000 0.000 4 1 -0.8098 0.000 0.000 0.000 0.000 0.000 0.000 5 1 -0.5526 0.000 0.000 0.000 0.000 0.000 0.000 6 2 -0.6487 0.000 0.000 0.000 0.000 0.000 0.000 7 3 -0.6487 0.000 0.000 0.000 0.000 0.000 0.000 8 1 0.0810 0.000 0.000 0.000 0.000 0.000 0.000 9 1 0.1063 0.000 0.000 0.000 0.000 0.000 0.000 10 1 0.2255 0.000 0.000 0.000 0.000 0.000 0.000 11 1 0.3348 0.000 0.000 0.000 0.000 0.000 0.000 12 1 0.4345 0.000 0.000 0.000 0.000 0.000 0.000 13 1 0.5257 0.000 0.000 0.000 0.000 0.000 0.000 14 1 0.6982 0.000 0.000 0.000 0.000 0.000 0.000 15 1 0.9581 0.000 0.000 0.000 0.000 0.000 0.000 16 1 1.0553 0.000 0.000 0.000 0.000 0.000 0.000 17 1 1.0691 0.000 0.000 0.000 0.000 0.000 0.000 18 1 1.4245 0.000 0.000 0.000 0.000 0.000 0.000 19 1 1.6564 0.000 0.000 0.000 0.000 0.000 0.000 20 1 2.1586 0.000 0.000 0.000 0.000 0.000 0.000 21 1 2.2734 0.000 0.000 0.000 0.000 0.000 0.000 22 1 3.0193 0.000 0.000 0.000 0.000 0.000 0.000 23 1 3.5490 0.000 0.000 0.000 0.000 0.000 0.000 24 1 4.0655 0.000 0.000 0.000 0.000 0.000 0.000 25 2 0.0804 0.000 0.000 0.000 0.000 0.000 0.000 26 2 0.1759 0.000 0.000 0.000 0.000 0.000 0.000 27 2 0.2482 0.000 0.000 0.000 0.000 0.000 0.000 28 2 0.6068 0.000 0.000 0.000 0.000 0.000 0.000 29 2 0.7437 0.000 0.000 0.000 0.000 0.000 0.000 30 2 1.2109 0.000 0.000 0.000 0.000 0.000 0.000 31 2 1.6849 0.000 0.000 0.000 0.000 0.000 0.000 32 2 1.9744 0.000 0.000 0.000 0.000 0.000 0.000 33 2 3.6714 0.000 0.000 0.000 0.000 0.000 0.000 34 3 0.0804 0.000 0.000 0.000 0.000 0.000 0.000 35 3 0.1759 0.000 0.000 0.000 0.000 0.000 0.000 36 3 0.2482 0.000 0.000 0.000 0.000 0.000 0.000 37 3 0.6068 0.000 0.000 0.000 0.000 0.000 0.000 38 3 0.7437 0.000 0.000 0.000 0.000 0.000 0.000 39 3 1.2109 0.000 0.000 0.000 0.000 0.000 0.000 40 3 1.6849 0.000 0.000 0.000 0.000 0.000 0.000 41 3 1.9744 0.000 0.000 0.000 0.000 0.000 0.000 42 3 3.6714 0.000 0.000 0.000 0.000 0.000 0.000 43 4 0.4345 0.000 0.000 0.000 0.000 0.000 0.000 44 4 1.0553 0.000 0.000 0.000 0.000 0.000 0.000 45 4 1.6564 0.000 0.000 0.000 0.000 0.000 0.000 46 4 3.5490 0.000 0.000 0.000 0.000 0.000 0.000 ------------------------------------------------------------------------------ __________________________________________________________________________ Tamm-Dancoff (CIS) Excitation Energies and Transition Moments Excitation Transition Dipole Oscillator Root Symmetry Energy x y z Strength __________________________________________________________________________ 1 3 0.34044 0.0000 0.0000 0.0000 .00000000D+00 __________________________________________________________________________ __________________________________________________________________________ TDA excitation ergy: 0.340440753795 a.u. 9.2639 eV Total TDA electronic energy: -112.415040618818 a.u. Dominant contributions: [ 5-> 35] (-0.72054) ALPHA __________________________________________________________________________ @CHECKOUT-I, Total execution time : 0.0500 seconds. in runit xvee 0