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 ------------------------------------------------------------------- STATIC POLARIZABILITY TENSOR OF HYDROGEN FLUORIDE AT HF-SCF/AUG-PVTZ F H 1 R R=0.9169 *ACES2(CALC=HF,PROP=SECOND_ORDER SCF_CONV=10,BASIS=AUG-PVTZ) ------------------------------------------------------------------- ACES2 Control Parameters ------------------------------------------------------------------- External Internal Value Units Name Name ------------------------------------------------------------------- PRINT IPRNT 0 *** CALCLEVEL ICLLVL SCF [ 0] *** DERIV_LEV IDRLVL SECOND [ 2] *** 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 STAT_POL [ 2] *** 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-PVTZ [ 34] *** 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 NONE [ 0] *** 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- 5 *** DIRECT IDIRCT OFF [ 0] *** GAMMA_ABCD IGABCD STORE [ 0] *** LINEQ_TYPE ILTYPE DIIS [ 1] *** LINEQ_MAXCY ILMAXC 50 *** RESRAMAN IRESRM OFF [ 0] *** PSI IPSI OFF [ 0] *** GAMMA_ABCI IGABCI STORE [ 0] *** ESTATE_DIAG IEXDIG ITERATIVE [ 0] *** FC_FIELD IFINFC 0 x 10-6 SD_FIELD IFINSD 0 x 10-6 DIFF_TYPE IDIFTY RELAXED [ 0] *** LINEQ_EXPOR ILMAXD 5 *** FINITE_PERT IFIPER 0 x 10-6 ANHARMONIC IANHAR OFF [ 0] *** CC_PROGRAM ICCPRO VCC [ 0] *** OPEN-SHELL IOPEN SPIN-ORBITAL [ 0] *** UIJ_THRESHO IUIJTH 25 *** SCF_DAMPING IDAMP 0 x 10-3 PROP_INTEGR IINTYP INTERNAL [ 0] *** ANH_SYMMETR IANHSM 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 : STATIC POLARIZABILITY TENSOR OF HYDROGEN FLUORIDE AT HF-SCF/AUG-PVTZ 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) -------------------------------------------------------------------------------- F H 1 R *Initial values for internal coordinates* Name Value R 0.916900 -------------------------------------------------------------------------------- 1 F 9 18.99840 2 H 1 1.00783 Rotational constants (in cm-1): 20.9515224204 20.9515224204 Rotational constants (in MHz): 628110.9285208166 628110.9285208166 ******************************************************************************** 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 5.19423 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 ---------------------------------------------------------------- F 9 0.00000000 0.00000000 0.08728525 H 1 0.00000000 0.00000000 -1.64540500 ---------------------------------------------------------------- Interatomic distance matrix (Angstroms) F H [ 1] [ 2] F [ 1] 0.00000 H [ 2] 0.91690 0.00000 Rotational constants (in cm-1): 20.9515224204 0.0000000000 Rotational constants (in MHz): 628110.9285208166 0.0000000000 There are 69 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) *** STATIC POLARIZABILITy TENSOR OF HYDROGEN FLUORIDE AT HF-SCF/AUG-PVTZ 2 2 X Y 0.10E-08 0 0 9999.00 3.00 9.00000000 1 4 1 1 1 1 F #1 0.000000000000 0.000000000000 0.087285248692 11 5 19500.0000000000 0.0005070000 -0.0001170000 0.000000000 0.0000000000 0.0000000000 2923.0000000000 0.0039230000 -0.0009120000 0.000000000 0.0000000000 0.0000000000 664.5000000000 0.0202000000 -0.0047170000 0.000000000 0.0000000000 0.0000000000 187.5000000000 0.0790100000 -0.0190860000 0.000000000 0.0000000000 0.0000000000 60.6200000000 0.2304390000 -0.0596550000 0.000000000 0.0000000000 0.0000000000 21.4200000000 0.4328720000 -0.1400100000 0.000000000 0.0000000000 0.0000000000 7.9500000000 0.3499640000 -0.1767820000 0.000000000 0.0000000000 0.0000000000 2.2570000000 0.0432330000 0.1716250000 1.000000000 0.0000000000 0.0000000000 0.8815000000 -0.0078920000 0.6050430000 0.000000000 0.0000000000 0.0000000000 0.3041000000 0.0023840000 0.3695120000 0.000000000 1.0000000000 0.0000000000 0.0915800000 0.0000000000 0.0000000000 0.000000000 0.0000000000 1.0000000000 6 4 43.8800000000 0.0166650000 0.0000000000 0.000000000 0.0000000000 9.9260000000 0.1044720000 0.0000000000 0.000000000 0.0000000000 2.9300000000 0.3172600000 0.0000000000 0.000000000 0.0000000000 0.9132000000 0.4873430000 1.0000000000 0.000000000 0.0000000000 0.2672000000 0.3346040000 0.0000000000 1.000000000 0.0000000000 0.0736100000 0.0000000000 0.0000000000 0.000000000 1.0000000000 3 3 3.1070000000 1.0000000000 0.0000000000 0.000000000 0.8550000000 0.0000000000 1.0000000000 0.000000000 0.2920000000 0.0000000000 0.0000000000 1.000000000 2 2 1.9170000000 1.0000000000 0.0000000000 0.7240000000 0.0000000000 1.0000000000 1.00000000 1 3 1 1 1 H #2 0.000000000000 0.000000000000 -1.645404998108 6 4 33.8700000000 0.0060680000 0.0000000000 0.000000000 0.0000000000 5.0950000000 0.0453080000 0.0000000000 0.000000000 0.0000000000 1.1590000000 0.2028220000 0.0000000000 0.000000000 0.0000000000 0.3258000000 0.5039030000 1.0000000000 0.000000000 0.0000000000 0.1027000000 0.3834210000 0.0000000000 1.000000000 0.0000000000 0.0252600000 0.0000000000 0.0000000000 0.000000000 1.0000000000 3 3 1.4070000000 1.0000000000 0.0000000000 0.000000000 0.3880000000 0.0000000000 1.0000000000 0.000000000 0.1020000000 0.0000000000 0.0000000000 1.000000000 2 2 1.0570000000 1.0000000000 0.0000000000 0.2470000000 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 : 5.1942348130 a.u. required memory for a1 array 4180096 words required memory for a2 array 2643608 words GETMEM: Allocated 33 MB of memory in. @MOLECU-I, One electron integrals required 0.04000 seconds. @TWOEL-I, 70033 integrals of symmetry type I I I I @TWOEL-I, 232387 integrals of symmetry type I J I J @TWOEL-I, 129239 integrals of symmetry type I I J J @TWOEL-I, 132978 integrals of symmetry type I J K L @TWOEL-I, Total number of 2-e integrals 564637. @MOLECU-I, Two electron integrals required 1.81000 seconds. @CHECKOUT-I, Total execution time : 1.8600 seconds. in runit xvmol 0 GETMEM: Allocated 24 MB of memory in. @CHECKOUT-I, Total execution time : 0.0200 seconds. in runit xvmol2ja 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 0.0000000 0.0000000 0.0872852 Electron density 0.0000000 0.0000000 -1.6454050 Field gradient 0.0000000 0.0000000 0.0872852 Field gradient 0.0000000 0.0000000 -1.6454050 Potential 0.0000000 0.0000000 0.0872852 Potential 0.0000000 0.0000000 -1.6454050 -------------------------------------------------------------- @CHECKOUT-I, Total execution time : 0.3300 seconds. in runit xvprop 0 scf called There are 69 functions in the AO basis. There are 4 irreducible representations. Irrep # of functions 1 30 2 16 3 16 4 7 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: 332633 words required. Fock matrices are constructed from AO integral file. GETMEM: Allocated 1 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 1.00000000000000 norm,i 9 1.00000000000000 norm,i 10 12.0000000000000 norm,i 11 12.0000000000000 norm,i 12 12.0000000000000 norm,i 13 4.00000000000000 norm,i 14 4.00000000000000 norm,i 15 4.00000000000000 norm,i 16 60.0000000000000 norm,i 17 60.0000000000000 norm,i 18 4.00000000000000 norm,i 19 4.00000000000000 norm,i 20 1.00000000000000 norm,i 21 1.00000000000000 norm,i 22 1.00000000000000 norm,i 23 1.00000000000000 norm,i 24 1.00000000000000 norm,i 25 1.00000000000000 norm,i 26 1.00000000000000 norm,i 27 12.0000000000000 norm,i 28 12.0000000000000 norm,i 29 4.00000000000000 norm,i 30 4.00000000000000 norm,i 31 -2.22044604925031D-016 norm,i 32 8.88178419700125D-016 norm,i 33 -1.05248150063613D-002 norm,i 34 0.00000000000000D+000 norm,i 35 0.00000000000000D+000 norm,i 36 14.3615046999713 norm,i 37 2.22044604925031D-016 norm,i 38 0.131793227017432 norm,i 39 0.218732079149624 norm,i 40 -9.53717092148421D-002 norm,i 41 1.05012259822153 norm,i 42 0.00000000000000D+000 norm,i 43 0.617296355593859 norm,i 44 2.22044604925031D-016 norm,i 45 0.00000000000000D+000 norm,i 46 23.9358411666188 norm,i 47 -0.349862592620847 norm,i 48 0.00000000000000D+000 norm,i 49 0.212825377366155 norm,i 50 -0.277521560549918 norm,i 51 1.00000000000000 norm,i 52 1.53420295722461D-311 norm,i 53 9.73996068266496D-312 norm,i 54 1.35595531074202D-311 norm,i 55 4.96547015200991D-312 norm,i 56 1.18831764321674D-311 norm,i 57 1.49812902876980D-311 norm,i 58 0.00000000000000D+000 norm,i 59 0.00000000000000D+000 norm,i 60 0.00000000000000D+000 norm,i 61 0.00000000000000D+000 norm,i 62 0.00000000000000D+000 norm,i 63 0.00000000000000D+000 norm,i 64 0.00000000000000D+000 norm,i 65 0.00000000000000D+000 norm,i 66 0.00000000000000D+000 norm,i 67 0.00000000000000D+000 norm,i 68 0.00000000000000D+000 norm,i 69 0.00000000000000D+000 @INITGES-I, Occupancies from core Hamiltonian: Alpha population by irrep: 3 1 1 0 Beta population by irrep: 3 1 1 0 -------------------------------------------------------------------- Iteration Total Energy Largest Density Difference -------------------------------------------------------------------- 0 5.1942348130 0.0000000000D+00 current occupation vector 3 1 1 0 3 1 1 0 processed 70033 ao basis integrals from 117 buffers. processed 129239 ao basis integrals from 216 buffers. processed 232387 ao basis integrals from 388 buffers. 1 -85.2827358761 0.1118195325D+02 largest error matrix element: -0.5337777872D+01 norm of error vector: 0.1771539084D+02 current occupation vector 3 1 1 0 3 1 1 0 processed 70033 ao basis integrals from 117 buffers. processed 129239 ao basis integrals from 216 buffers. processed 232387 ao basis integrals from 388 buffers. 2 -85.3123642141 0.8645708835D+02 largest error matrix element: -0.2148775725D+01 norm of error vector: 0.6992890558D+01 current occupation vector 4 1 0 0 4 1 0 0 processed 70033 ao basis integrals from 117 buffers. processed 129239 ao basis integrals from 216 buffers. processed 232387 ao basis integrals from 388 buffers. 3 -94.9775720516 0.8646392596D+02 largest error matrix element: 0.3047279924D+01 norm of error vector: 0.9842175514D+01 current occupation vector 3 1 1 0 3 1 1 0 processed 70033 ao basis integrals from 117 buffers. processed 129239 ao basis integrals from 216 buffers. processed 232387 ao basis integrals from 388 buffers. 4 -90.2429513166 0.2217058701D+02 largest error matrix element: 0.1217631219D+01 norm of error vector: 0.6489267751D+01 current occupation vector 4 1 0 0 4 1 0 0 sum over diagonal and offdiagdiagonal of C(T)*S*C for irrep 1 -5.74429392941056D-013 2.24021291024576D-012 reorthoganalization of MOs is carried out sum over diagonal and offdiagdiagonal of C(T)*S*C for irrep 1 6.77236045021346D-015 -1.81451671940199D-013 sum over diagonal and offdiagdiagonal of C(T)*S*C for irrep 2 -7.14983627858601D-014 -1.64469948451537D-014 reorthoganalization of MOs is carried out sum over diagonal and offdiagdiagonal of C(T)*S*C for irrep 2 0.00000000000000D+000 -8.53657274297421D-017 sum over diagonal and offdiagdiagonal of C(T)*S*C for irrep 3 -6.79456491070596D-014 1.59715884132204D-014 reorthoganalization of MOs is carried out sum over diagonal and offdiagdiagonal of C(T)*S*C for irrep 3 4.44089209850063D-016 -4.64631788515407D-016 sum over diagonal and offdiagdiagonal of C(T)*S*C for irrep 4 -8.88178419700125D-016 3.38113526047693D-015 reorthoganalization of MOs is carried out sum over diagonal and offdiagdiagonal of C(T)*S*C for irrep 4 6.66133814775094D-016 -4.22555111084351D-016 processed 70033 ao basis integrals from 117 buffers. processed 129239 ao basis integrals from 216 buffers. processed 232387 ao basis integrals from 388 buffers. 5 -96.2598086444 0.2217317063D+02 largest error matrix element: -0.2522574605D+01 norm of error vector: 0.8426976038D+01 current occupation vector 3 1 1 0 3 1 1 0 processed 70033 ao basis integrals from 117 buffers. processed 129239 ao basis integrals from 216 buffers. processed 232387 ao basis integrals from 388 buffers. 6 -92.1550745617 0.8380261247D+01 largest error matrix element: 0.1319639070D+01 norm of error vector: 0.6405730886D+01 current occupation vector 4 1 0 0 4 1 0 0 processed 70033 ao basis integrals from 117 buffers. processed 129239 ao basis integrals from 216 buffers. processed 232387 ao basis integrals from 388 buffers. 7 -96.8407986054 0.8387688858D+01 largest error matrix element: 0.2277963401D+01 norm of error vector: 0.7745630991D+01 current occupation vector 3 1 1 0 3 1 1 0 processed 70033 ao basis integrals from 117 buffers. processed 129239 ao basis integrals from 216 buffers. processed 232387 ao basis integrals from 388 buffers. 8 -93.2851959001 0.4939070410D+01 largest error matrix element: 0.1419199232D+01 norm of error vector: 0.6231653356D+01 current occupation vector 4 1 0 0 4 1 0 0 processed 70033 ao basis integrals from 117 buffers. processed 129239 ao basis integrals from 216 buffers. processed 232387 ao basis integrals from 388 buffers. 9 -99.9113600917 0.4954468972D+01 largest error matrix element: -0.3175500551D+00 norm of error vector: 0.1421737738D+01 current occupation vector 3 1 1 0 3 1 1 0 sum over diagonal and offdiagdiagonal of C(T)*S*C for irrep 1 -5.94635451989234D-013 -1.93750588459291D-012 reorthoganalization of MOs is carried out sum over diagonal and offdiagdiagonal of C(T)*S*C for irrep 1 1.27675647831893D-014 4.04617621060378D-013 sum over diagonal and offdiagdiagonal of C(T)*S*C for irrep 2 -7.09432512735475D-014 6.76109455684349D-014 reorthoganalization of MOs is carried out sum over diagonal and offdiagdiagonal of C(T)*S*C for irrep 2 -1.11022302462516D-016 2.12202482617207D-015 sum over diagonal and offdiagdiagonal of C(T)*S*C for irrep 3 -7.01660951563099D-014 8.93761558392069D-014 reorthoganalization of MOs is carried out sum over diagonal and offdiagdiagonal of C(T)*S*C for irrep 3 1.11022302462516D-015 2.00780798866867D-016 sum over diagonal and offdiagdiagonal of C(T)*S*C for irrep 4 -1.11022302462516D-016 3.75092658823806D-018 reorthoganalization of MOs is carried out sum over diagonal and offdiagdiagonal of C(T)*S*C for irrep 4 0.00000000000000D+000 -1.44753695521024D-017 processed 70033 ao basis integrals from 117 buffers. processed 129239 ao basis integrals from 216 buffers. processed 232387 ao basis integrals from 388 buffers. 10 -100.0600462444 0.4336200358D+00 largest error matrix element: 0.2043364233D-01 norm of error vector: 0.8055425365D-01 current occupation vector 3 1 1 0 3 1 1 0 processed 70033 ao basis integrals from 117 buffers. processed 129239 ao basis integrals from 216 buffers. processed 232387 ao basis integrals from 388 buffers. 11 -100.0609873934 0.3576586353D-01 largest error matrix element: 0.5872971668D-02 norm of error vector: 0.1964845280D-01 current occupation vector 3 1 1 0 3 1 1 0 processed 70033 ao basis integrals from 117 buffers. processed 129239 ao basis integrals from 216 buffers. processed 232387 ao basis integrals from 388 buffers. 12 -100.0610653881 0.1396396021D-01 largest error matrix element: -0.1270794906D-02 norm of error vector: 0.5321768349D-02 current occupation vector 3 1 1 0 3 1 1 0 processed 70033 ao basis integrals from 117 buffers. processed 129239 ao basis integrals from 216 buffers. processed 232387 ao basis integrals from 388 buffers. 13 -100.0610731568 0.4476535247D-02 largest error matrix element: 0.2600355199D-03 norm of error vector: 0.1136297857D-02 current occupation vector 3 1 1 0 3 1 1 0 processed 70033 ao basis integrals from 117 buffers. processed 129239 ao basis integrals from 216 buffers. processed 232387 ao basis integrals from 388 buffers. 14 -100.0610733898 0.8270590301D-03 largest error matrix element: -0.3648114123D-04 norm of error vector: 0.1521344493D-03 current occupation vector 3 1 1 0 3 1 1 0 sum over diagonal and offdiagdiagonal of C(T)*S*C for irrep 1 -5.85975712397158D-013 -2.07434377894149D-012 reorthoganalization of MOs is carried out sum over diagonal and offdiagdiagonal of C(T)*S*C for irrep 1 -3.03090885722668D-014 1.68901120623971D-013 sum over diagonal and offdiagdiagonal of C(T)*S*C for irrep 2 -7.32747196252603D-014 7.12191663637943D-014 reorthoganalization of MOs is carried out sum over diagonal and offdiagdiagonal of C(T)*S*C for irrep 2 -8.88178419700125D-016 1.61927495378635D-015 sum over diagonal and offdiagdiagonal of C(T)*S*C for irrep 3 -7.21644966006352D-014 6.01285906559385D-014 reorthoganalization of MOs is carried out sum over diagonal and offdiagdiagonal of C(T)*S*C for irrep 3 0.00000000000000D+000 -1.73884369849122D-016 sum over diagonal and offdiagdiagonal of C(T)*S*C for irrep 4 9.99200722162641D-016 3.43142602523153D-015 reorthoganalization of MOs is carried out sum over diagonal and offdiagdiagonal of C(T)*S*C for irrep 4 -3.33066907387547D-016 -4.78439678113895D-016 processed 70033 ao basis integrals from 117 buffers. processed 129239 ao basis integrals from 216 buffers. processed 232387 ao basis integrals from 388 buffers. 15 -100.0610733928 0.6274704436D-04 largest error matrix element: 0.4466516467D-05 norm of error vector: 0.1809155444D-04 current occupation vector 3 1 1 0 3 1 1 0 processed 70033 ao basis integrals from 117 buffers. processed 129239 ao basis integrals from 216 buffers. processed 232387 ao basis integrals from 388 buffers. 16 -100.0610733929 0.1419086772D-04 largest error matrix element: -0.1682826658D-05 norm of error vector: 0.4452797062D-05 current occupation vector 3 1 1 0 3 1 1 0 processed 70033 ao basis integrals from 117 buffers. processed 129239 ao basis integrals from 216 buffers. processed 232387 ao basis integrals from 388 buffers. 17 -100.0610733929 0.4091422154D-05 largest error matrix element: 0.1507486479D-06 norm of error vector: 0.5424442553D-06 current occupation vector 3 1 1 0 3 1 1 0 processed 70033 ao basis integrals from 117 buffers. processed 129239 ao basis integrals from 216 buffers. processed 232387 ao basis integrals from 388 buffers. 18 -100.0610733929 0.4115905698D-06 largest error matrix element: -0.1117096411D-07 norm of error vector: 0.6707813718D-07 current occupation vector 3 1 1 0 3 1 1 0 processed 70033 ao basis integrals from 117 buffers. processed 129239 ao basis integrals from 216 buffers. processed 232387 ao basis integrals from 388 buffers. 19 -100.0610733929 0.3740268983D-07 largest error matrix element: -0.1502845978D-08 norm of error vector: 0.1086723190D-07 current occupation vector 3 1 1 0 3 1 1 0 sum over diagonal and offdiagdiagonal of C(T)*S*C for irrep 1 -6.20170581555612D-013 -2.06547715946533D-012 reorthoganalization of MOs is carried out sum over diagonal and offdiagdiagonal of C(T)*S*C for irrep 1 8.52651282912120D-014 2.31426932533952D-013 sum over diagonal and offdiagdiagonal of C(T)*S*C for irrep 2 -7.12763181809351D-014 7.34062513170095D-014 reorthoganalization of MOs is carried out sum over diagonal and offdiagdiagonal of C(T)*S*C for irrep 2 -1.11022302462516D-016 1.80476672006358D-016 sum over diagonal and offdiagdiagonal of C(T)*S*C for irrep 3 -7.52731210695856D-014 5.88787304513984D-014 reorthoganalization of MOs is carried out sum over diagonal and offdiagdiagonal of C(T)*S*C for irrep 3 6.66133814775094D-016 -3.26890447346740D-016 sum over diagonal and offdiagdiagonal of C(T)*S*C for irrep 4 5.55111512312578D-016 1.39984169462065D-015 reorthoganalization of MOs is carried out sum over diagonal and offdiagdiagonal of C(T)*S*C for irrep 4 -7.77156117237610D-016 -3.62418187196685D-016 processed 70033 ao basis integrals from 117 buffers. processed 129239 ao basis integrals from 216 buffers. processed 232387 ao basis integrals from 388 buffers. 20 -100.0610733929 0.4923294383D-08 largest error matrix element: -0.6514962484D-09 norm of error vector: 0.1939818934D-08 current occupation vector 3 1 1 0 3 1 1 0 processed 70033 ao basis integrals from 117 buffers. processed 129239 ao basis integrals from 216 buffers. processed 232387 ao basis integrals from 388 buffers. 21 -100.0610733929 0.2073529737D-08 largest error matrix element: -0.1124273537D-09 norm of error vector: 0.4953922634D-09 current occupation vector 3 1 1 0 3 1 1 0 processed 70033 ao basis integrals from 117 buffers. processed 129239 ao basis integrals from 216 buffers. processed 232387 ao basis integrals from 388 buffers. 22 -100.0610733929 0.3726694509D-09 largest error matrix element: 0.8689640247D-11 norm of error vector: 0.3912908274D-10 current occupation vector 3 1 1 0 3 1 1 0 SCF has converged. processed 70033 ao basis integrals from 117 buffers. processed 129239 ao basis integrals from 216 buffers. processed 232387 ao basis integrals from 388 buffers. E(SCF)= -100.0610733929 0.3669292648D-10 Eigenvector printing suppressed. @PUTMOS-I, Writing converged MOs to NEWMOS. @PUTMOS-I, Symmetry 1 Full 7 Partial 2 @PUTMOS-I, Symmetry 2 Full 4 Partial 0 @PUTMOS-I, Symmetry 3 Full 4 Partial 0 @PUTMOS-I, Symmetry 4 Full 1 Partial 3 @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 -26.2994260161 -715.6496713741 SG+ A1 (1) 2 2 -1.6028572035 -43.6163219007 SG+ A1 (1) 3 3 -0.7687384172 -20.9186084637 SG+ A1 (1) 4 31 -0.6505534879 -17.7026064966 PI B1 (2) 5 47 -0.6505534879 -17.7026064966 PI B2 (3) +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ 6 4 0.0305572421 0.8315116939 SG+ A1 (1) 7 5 0.1388530967 3.7784160362 SG+ A1 (1) 8 32 0.2012215135 5.4755609461 PI B1 (2) 9 48 0.2012215135 5.4755609461 PI B2 (3) 10 6 0.2081702621 5.6646475690 SG+ A1 (1) 11 33 0.2855690782 7.7707938135 PI B1 (2) 12 49 0.2855690782 7.7707938135 PI B2 (3) 13 7 0.3105742395 8.4512244608 SG+ A1 (1) 14 8 0.4276250936 11.6363664189 SG+ A1 (1) 15 9 0.7112782101 19.3550238334 SG+ A1 (1) 16 10 0.7599265296 20.6788228319 DE A1 (1) 17 63 0.7599265296 20.6788228319 DE A2 (4) 18 34 0.8262105777 22.4825183659 PI B1 (2) 19 50 0.8262105777 22.4825183659 PI B2 (3) 20 11 0.9493997745 25.8346944992 SG+ A1 (1) 21 35 1.0424460197 28.3666324505 PI B1 (2) 22 51 1.0424460197 28.3666324505 PI B2 (3) 23 12 1.0687164913 29.0814942234 SG+ A1 (1) 24 64 1.0858746777 29.5483960669 DE A2 (4) 25 13 1.0858746777 29.5483960669 DE A1 (1) 26 36 1.1455189185 31.1714117676 PI B1 (2) 27 52 1.1455189185 31.1714117676 PI B2 (3) 28 14 1.1487749103 31.2600125399 SG+ A1 (1) 29 37 1.6681272873 45.3924258367 PI B1 (2) 30 53 1.6681272873 45.3924258367 PI B2 (3) 31 15 1.9866488383 54.0599094228 SG+ A1 (1) 32 16 2.3920848503 65.0924752491 SG+ A1 (1) 33 17 2.7251094339 74.1546096724 SG+ A1 (1) 34 18 2.8078504744 76.4061264310 DE A1 (1) 35 65 2.8078504744 76.4061264310 DE A2 (4) 36 38 2.9051468651 79.0537176753 PI B1 (2) 37 54 2.9051468651 79.0537176753 PI B2 (3) 38 39 2.9341513340 79.8429759143 PH B1 (2) 39 55 2.9341513340 79.8429759143 PH B2 (3) 40 19 3.1599703497 85.9878744465 DE A1 (1) 41 66 3.1599703497 85.9878744465 DE A2 (4) 42 20 3.1629490325 86.0689291972 SG+ A1 (1) 43 40 3.6252247803 98.6481956332 PI B1 (2) 44 56 3.6252247803 98.6481956332 PI B2 (3) 45 21 4.0929419797 111.3755327174 SG+ A1 (1) 46 67 4.1664411986 113.3755646517 DE A2 (4) 47 22 4.1664411986 113.3755646517 DE A1 (1) 48 41 4.3036066933 117.1080583232 PI B1 (2) 49 57 4.3036066933 117.1080583232 PI B2 (3) 50 42 4.7688268268 129.7674462296 PI B1 (2) 51 58 4.7688268268 129.7674462296 PI B2 (3) 52 23 5.0727994312 138.0390295856 SG+ A1 (1) 53 24 5.6598596487 154.0138820947 SG+ A1 (1) 54 43 6.0815790099 165.4895440395 PI B1 (2) 55 59 6.0815790099 165.4895440395 PI B2 (3) 56 25 7.5391220268 205.1516332567 SG+ A1 (1) 57 60 8.8294412761 240.2632948639 PH B2 (3) 58 44 8.8294412761 240.2632948639 PH B1 (2) 59 26 8.9187472989 242.6934553486 DE A1 (1) 60 68 8.9187472989 242.6934553486 DE A2 (4) 61 61 9.2394168208 251.4193886751 PI B2 (3) 62 45 9.2394168208 251.4193886751 PI B1 (2) 63 27 9.3429450953 254.2365594996 SG+ A1 (1) 64 28 9.3591133625 254.6765240485 DE A1 (1) 65 69 9.3591133625 254.6765240485 DE A2 (4) 66 62 9.5487307102 259.8363169823 PI B2 (3) 67 46 9.5487307102 259.8363169823 PI B1 (2) 68 29 9.8854377809 268.9986578016 SG+ A1 (1) 69 30 14.6387443716 398.3437734511 SG+ A1 (1) VSCF finished. @CHECKOUT-I, Total execution time : 0.5500 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. 70033 AO integrals were read. 40698 MO integrals were written to HF2. Transformation of IIJJ integrals : 1 pass through the AO integral file was required. 129239 AO integrals were read. 43023 MO integrals were written to HF2. Transformation of IJIJ integrals : 1 pass through the AO integral file was required. 232387 AO integrals were read. 79163 MO integrals were written to HF2. Transformation of IJKL integrals : 1 pass through the AO integral file was required. 132978 AO integrals were read. 33659 MO integrals were written to HF2. Summary of active molecular orbitals: ------------------------------------------------------------------------ Index Eigenvalue Symmetry Index Eigenvalue Symmetry ------------------------------------------------------------------------ 1 -26.2994260 1 36 1.0424460 2 2 -1.6028572 1 37 1.1455189 2 3 -0.7687384 1 38 1.6681273 2 4 -0.6505535 2 39 2.9051469 2 5 -0.6505535 3 40 2.9341513 2 6 0.0305572 1 41 3.6252248 2 7 0.1388531 1 42 4.3036067 2 8 0.2081703 1 43 4.7688268 2 9 0.3105742 1 44 6.0815790 2 10 0.4276251 1 45 8.8294413 2 11 0.7112782 1 46 9.2394168 2 12 0.7599265 1 47 9.5487307 2 13 0.9493998 1 48 0.2012215 3 14 1.0687165 1 49 0.2855691 3 15 1.0858747 1 50 0.8262106 3 16 1.1487749 1 51 1.0424460 3 17 1.9866488 1 52 1.1455189 3 18 2.3920849 1 53 1.6681273 3 19 2.7251094 1 54 2.9051469 3 20 2.8078505 1 55 2.9341513 3 21 3.1599703 1 56 3.6252248 3 22 3.1629490 1 57 4.3036067 3 23 4.0929420 1 58 4.7688268 3 24 4.1664412 1 59 6.0815790 3 25 5.0727994 1 60 8.8294413 3 26 5.6598596 1 61 9.2394168 3 27 7.5391220 1 62 9.5487307 3 28 8.9187473 1 63 0.7599265 4 29 9.3429451 1 64 1.0858747 4 30 9.3591134 1 65 2.8078505 4 31 9.8854378 1 66 3.1599703 4 32 14.6387444 1 67 4.1664412 4 33 0.2012215 2 68 8.9187473 4 34 0.2855691 2 69 9.3591134 4 35 0.8262106 2 ------------------------------------------------------------------------ @CHECKOUT-I, Total execution time : 0.1700 seconds. in runit xvtran 0 GETMEM: Allocated 24 MB of memory in. Processing integrals for SCF second derivatives. @GMOIAA-I, Processing MO integrals for spin case AA. @GMOIAA-I, Generation of integral list completed. TYPE NUMBER ---- -------- PPPP 0 PPPH 172614 PPHH 13834 PHPH 8633 PHHH 1413 HHHH 49 TOTAL 196543 @FORMT2-I, Second-order MBPT correlation energies: ---------------------------------------------- E(SCF) = -100.061073392902 a.u. E2(AA) = -0.037334800642 a.u. E2(AB) = -0.219315574688 a.u. E2(TOT) = -0.293985175972 a.u. Total MBPT(2) energy = -100.355058568873 a.u. ---------------------------------------------- Largest T2 amplitudes for spin case AB: _ _ _ _ _ _ i j a b i j a b i j a b ----------------------------------------------------------------------------- [ 5 5 52 52]-0.03153 [ 4 4 37 37]-0.03153 [ 5 4 52 37]-0.02443 [ 4 5 37 52]-0.02443 [ 3 3 10 10]-0.02081 [ 3 3 11 11]-0.01792 [ 5 3 52 10]-0.01689 [ 3 5 10 52]-0.01689 [ 4 3 37 10]-0.01689 [ 3 4 10 37]-0.01689 [ 5 5 52 48]-0.01659 [ 5 5 48 52]-0.01659 [ 4 4 37 33]-0.01659 [ 4 4 33 37]-0.01659 [ 5 3 52 16] 0.01655 ----------------------------------------------------------------------------- Norm of T2AB vector ( 27404 symmetry allowed elements): 0.1956060321. ----------------------------------------------------------------------------- @CHECKOUT-I, Total execution time : 0.0700 seconds. in runit xintprc 0 GETMEM: Allocated 24 MB of memory in. One- and two-electron integral derivatives are calculated for RHF hessians and dipole derivatives. Spherical gaussians are used. Evaluated one-electron integrals: dipole integrals 2 types of atoms 2 symmetry operations Reflection in the YZ-plane Reflection in the XZ-plane Integrals less than 1.00D-14 are neglected Atomic type number 1 -------------------- Nuclear charge: 9 Number of symmetry independent atoms: 1 Highest orbital type: f 1 CGTO's of s type 1 CGTO's of p type 1 CGTO's of d type 1 CGTO's of f type Atomic type number 2 -------------------- Nuclear charge: 1 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 Symmetry-adapted nuclear coordinates ------------------------------------ 0 1 2 3 F #1 x 0 3 0 0 F #1 y 0 0 5 0 F #1 z 1 0 0 0 H #2 x 0 4 0 0 H #2 y 0 0 6 0 H #2 z 2 0 0 0 Cartesian Coordinates --------------------- Total number of coordinates: 6 1 F #1 x 0.0000000000 2 y 0.0000000000 3 z 0.0872852487 4 H #2 x 0.0000000000 5 y 0.0000000000 6 z -1.6454049981 Symmetry Coordinates -------------------- Number of coordinates in each symmetry: 2 2 2 0 Symmetry 1 1 F #1 z 3 2 H #2 z 6 Symmetry 2 3 F #1 x 1 4 H #2 x 4 Symmetry 3 5 F #1 y 2 6 H #2 y 5 Symmmetry Orbitals ------------------ Number of orbitals in each symmetry: 37 18 18 7 Symmetry 1 1 F #1 s 1 2 F #1 s 2 3 F #1 s 3 4 F #1 s 4 5 F #1 s 5 6 F #1 z 14 7 F #1 z 15 8 F #1 z 16 9 F #1 z 17 10 F #1 xx 18 11 F #1 xx 19 12 F #1 xx 20 13 F #1 yy 27 14 F #1 yy 28 15 F #1 yy 29 16 F #1 zz 33 17 F #1 zz 34 18 F #1 zz 35 19 F #1 xxz 40 20 F #1 xxz 41 21 F #1 yyz 50 22 F #1 yyz 51 23 F #1 zzz 54 24 F #1 zzz 55 25 H #2 s 56 26 H #2 s 57 27 H #2 s 58 28 H #2 s 59 29 H #2 z 66 30 H #2 z 67 31 H #2 z 68 32 H #2 xx 69 33 H #2 xx 70 34 H #2 yy 75 35 H #2 yy 76 36 H #2 zz 79 37 H #2 zz 80 Symmetry 2 38 F #1 x 6 39 F #1 x 7 40 F #1 x 8 41 F #1 x 9 42 F #1 xz 24 43 F #1 xz 25 44 F #1 xz 26 45 F #1 xxx 36 46 F #1 xxx 37 47 F #1 xyy 42 48 F #1 xyy 43 49 F #1 xzz 46 50 F #1 xzz 47 51 H #2 x 60 52 H #2 x 61 53 H #2 x 62 54 H #2 xz 73 55 H #2 xz 74 Symmetry 3 56 F #1 y 10 57 F #1 y 11 58 F #1 y 12 59 F #1 y 13 60 F #1 yz 30 61 F #1 yz 31 62 F #1 yz 32 63 F #1 xxy 38 64 F #1 xxy 39 65 F #1 yyy 48 66 F #1 yyy 49 67 F #1 yzz 52 68 F #1 yzz 53 69 H #2 y 63 70 H #2 y 64 71 H #2 y 65 72 H #2 yz 77 73 H #2 yz 78 Symmetry 4 74 F #1 xy 21 75 F #1 xy 22 76 F #1 xy 23 77 F #1 xyz 44 78 F #1 xyz 45 79 H #2 xy 71 80 H #2 xy 72 Translational redundant coordinates are : ----------------------------------------- perturbation 1 in 2 (x-translation) perturbation number: 3 perturbation 1 in 3 (y-translation) perturbation number: 5 perturbation 1 in 1 (z-translation) perturbation number: 1 relation for x-direction : 1 = - ( 2 ) relation for y-direction : 1 = - ( 2 ) relation for z-direction : 1 = - ( 2 ) 2 2 2 0 Translational invariance is used. Electronic contributions to dipole moment ----------------------------------------- au Debye z 0.10241060 0.26030419 Conversion factor used: 1 Debye = 2.54177000 a.u. Evaluation of 1e integral derivatives required 0.07 seconds. Total dipole moment ------------------- au Debye z -0.75742716 -1.92520563 Conversion factor used: 1 Debye = 2.54177000 a.u. cpu in psphcrt 0.00000000000000D+000 cpu in intexp 0.00000000000000D+000 cpu in dfock 0.00000000000000D+000 cpu in drsym2 0.00000000000000D+000 cpu in dplunk 0.00000000000000D+000 @CHECKOUT-I, Total execution time : 0.0700 seconds. in runit xvdint 0 GETMEM: Allocated 24 MB of memory in. Coupled-perturbed HF (CPHF) equations are solved for RHF polarizability and hyperpolarizability. There is 1 perturbation within irrep 1. CPHF converged after 12 iterations. Calculation of total derivative of f 1 There is 1 perturbation within irrep 2. CPHF converged after 11 iterations. Calculation of total derivative of f 1 There is 1 perturbation within irrep 3. CPHF converged after 11 iterations. Calculation of total derivative of f 1 Static dipole polarizability ---------------------------- Ex Ey Ez Ex 4.267862 0.000000 0.000000 Ey 0.000000 4.267862 0.000000 Ez 0.000000 0.000000 5.711912 Static dipole hyperpolarizability --------------------------------- Ex Ey Ez xx 0.000000 0.000000 1.032971 xy 0.000000 0.000000 0.000000 xz 1.032971 0.000000 0.000000 yy 0.000000 0.000000 1.032971 yz 0.000000 1.032971 0.000000 zz 0.000000 0.000000 9.602946 @CHECKOUT-I, Total execution time : 0.0400 seconds. in runit xcphf 0 ------------------------------------------------------------------- HF-SCF Polarizability Tensor (in a.u.) ------------------------------------------------------------------- X Y Z X 4.2678622 0.0000000 0.0000000 Y 0.0000000 4.2678622 0.0000000 Z 0.0000000 0.0000000 5.7119123 ------------------------------------------------------------------- in runit xjoda 0