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- tmpdir in control file set to "/lustre/scratch/tmp/pbs.1444145.ossachilles/m".
- This directory must exist and be writable by the master process (slave1).
- STARTING dscf ON 25 PROCESSORS!
- RUNNING PROGRAM /usr/local/turbomole/TURBOMOLE73/bin/em64t-unknown-linux-gnu_mpi/dscf_mpi.
- /usr/local/turbomole/TURBOMOLE73/mpirun_scripts/PMPI/bin/mpirun -machinefile ./hostlist_from_pbs -e OMP_NUM_THREADS=1 -e TURBODIR=/usr/local/turbomole/TURBOMOLE73 -e OMP_STACK_SIZE=256M -e LD_LIBRARY_PATH=/usr/local/turbomole/TURBOMOLE73/libso/em64t-unknown-linux-gnu_mpi:/usr/local/turbomole/TURBOMOLE73/libso:/usr/local/turbomole/TURBOMOLE73/lib/em64t-unknown-linux-gnu_mpi:/usr/local/turbomole/TURBOMOLE73/libso/em64t-unknown-linux-gnu_mpi /usr/local/turbomole/TURBOMOLE73/bin/em64t-unknown-linux-gnu_mpi/dscf_mpi
- this is node-proc. number 1 running on node wn0723
- the total number of node-proc. spawned is 26
- parallel platform: MPP or cluster with fast interconnect
- OpenMP run-time library returned nthreads = 1
- dscf (wn0723) : TURBOMOLE V7.3 ( 22135 ) 4 Jul 2018 at 10:54:32
- Copyright (C) 2018 TURBOMOLE GmbH, Karlsruhe
- 2020-06-30 19:21:29.365
- SCF run will be profiled !
- d s c f - program
- idea & directorship : reinhart ahlrichs
- program development : marco haeser
- michael baer
- dft version : oliver treutler
- parallelized version : malte v. arnim, gina corongiu, GMD
- quantum chemistry group
- universitaet karlsruhe
- germany
- References
- TURBOMOLE:
- R. Ahlrichs, M. Baer, M. Haeser, H. Horn, and
- C. Koelmel
- Electronic structure calculations on workstation
- computers: the program system TURBOMOLE
- Chem. Phys. Lett. 162: 165 (1989)
- Density Functional:
- O. Treutler and R. Ahlrichs
- Efficient Molecular Numerical Integration Schemes
- J. Chem. Phys. 102: 346 (1995)
- Parallel Version:
- Performance of parallel TURBOMOLE for Density
- Functional Calculations
- M. v. Arnim and R. Ahlrichs
- J. Comp. Chem. 19: 1746 (1998)
- +--------------------------------------------------+
- | Atomic coordinate, charge and isotop information |
- +--------------------------------------------------+
- atomic coordinates atom charge isotop
- -1.07013301 -1.18113553 1.75313673 c 6.000 0
- -2.27447437 -4.26017970 5.54468324 c 6.000 0
- 0.26671595 -8.57510476 6.03782618 c 6.000 0
- 3.86904418 -9.80163151 2.89339748 c 6.000 0
- 5.02289206 -6.71117339 -0.84980984 c 6.000 0
- 2.53552114 -2.40843706 -1.39380530 c 6.000 0
- -5.95139010 -3.24197636 8.95684834 c 6.000 0
- -8.88951740 0.62357183 9.31277826 c 6.000 0
- -9.04107343 4.66335277 6.39069474 n 7.000 0
- -12.36413794 7.39136142 8.16563891 c 6.000 0
- -14.60261304 5.41922433 12.17210397 n 7.000 0
- -12.46425563 1.03672265 13.11583321 c 6.000 0
- -18.16674991 7.55348102 15.23226978 c 6.000 0
- -23.25557452 5.99903010 13.93470823 c 6.000 0
- -24.00965083 0.62321278 13.63743541 c 6.000 0
- -25.43267130 -1.87627128 18.22886521 n 7.000 0
- -24.42567404 -7.07736452 17.57545460 c 6.000 0
- -13.72079123 12.15237523 6.28830938 c 6.000 0
- -13.63403391 -1.65957639 16.41212030 o 8.000 0
- 8.57705118 -8.08315236 -3.82293487 o 8.000 0
- -22.71205149 -0.18430499 22.49786993 c 6.000 0
- -30.63503066 -1.17608996 19.10346825 c 6.000 0
- 9.04381354 -5.65712195 -6.22126189 h 1.000 0
- -0.62075614 -10.96320837 8.94603911 h 1.000 0
- 5.83177044 -13.10302086 3.26070355 h 1.000 0
- 3.45050764 -0.02602153 -4.30071432 h 1.000 0
- -2.98157210 2.14085184 1.33630094 h 1.000 0
- -6.52715186 -5.90080213 11.72533492 h 1.000 0
- -17.25085634 6.60735184 18.88730248 h 1.000 0
- -17.91632340 11.42025753 14.93246473 h 1.000 0
- -12.92901488 14.95818390 8.87073352 h 1.000 0
- -17.51691088 12.33507396 5.44065382 h 1.000 0
- -11.67542725 12.82156505 3.06489012 h 1.000 0
- -25.81483062 7.70467801 16.33201480 h 1.000 0
- -24.05216967 7.38321670 10.38168295 h 1.000 0
- -20.76175963 -1.11601556 12.43307515 h 1.000 0
- -26.86929780 -0.23052769 11.14564253 h 1.000 0
- -31.37478285 2.62173045 19.34841456 h 1.000 0
- -31.57509382 -2.92217801 22.43681287 h 1.000 0
- -32.61992340 -2.74412801 16.16356462 h 1.000 0
- -25.73667155 -8.99035318 20.68566036 h 1.000 0
- -20.58457891 -7.49616563 17.20797846 h 1.000 0
- -26.25729110 -8.29708826 14.37977653 h 1.000 0
- -23.80631630 -2.36775126 25.51341930 h 1.000 0
- -23.63068515 3.51795197 23.18204527 h 1.000 0
- -18.92840403 -0.60947447 21.75579337 h 1.000 0
- center of nuclear mass : -11.35466973 -0.46532414 9.78671691
- center of nuclear charge: -11.74580147 -0.39777019 9.97545838
- *************************************************************************
- GFP-A-cat
- *************************************************************************
- +--------------------------------------------------+
- | basis set information |
- +--------------------------------------------------+
- we will work with the 1s 3p 5d 7f 9g ... basis set
- ...i.e. with spherical basis functions...
- type atoms prim cont basis
- ---------------------------------------------------------------------------
- o 2 50 30 cc-pVTZ [4s3p2d1f|18s5p2d1f]
- n 3 50 30 cc-pVTZ [4s3p2d1f|18s5p2d1f]
- h 24 16 14 cc-pVTZ [3s2p1d|5s2p1d]
- c 17 50 30 cc-pVTZ [4s3p2d1f|18s5p2d1f]
- ---------------------------------------------------------------------------
- total: 46 1484 996
- ---------------------------------------------------------------------------
- total number of primitive shells : 86
- total number of contracted shells : 364
- total number of cartesian basis functions : 1130
- total number of SCF-basis functions : 996
- integral neglect threshold : 0.29E-11
- integral storage threshold THIZE : 0.10E-04
- integral storage threshold THIME : 5
- DENSITY CONVERGENCE CHECK SWITCHED ON !
- SCF CONVERGENCE IF RMS(delta[D]) < 0.1000000000E-06
- symmetry group of the molecule : c1
- the group has the following generators :
- c1(z)
- 1 symmetry operations found
- there are 1 real representations : a
- maximum number of shells which are related by symmetry : 1
- mo occupation :
- irrep mo's occupied
- a 996 81
- number of basis functions : 996
- number of occupied orbitals : 81
- automatic virtual orbital shift switched on
- shift if e(lumo)-e(homo) < 0.10000000
- keyword $2e-ints_shell_statistics missing in file <control>
- ! One task per shell generated
- No pre-computed optimal task distribution found
- ... using automatic task generation
- ------------------------
- nuclear repulsion energy : 949.423983728
- ------------------------
- -----------------
- -S,T+V- integrals
- -----------------
- 1e-integrals will be neglected if expon. factor < 0.295749E-12
- Difference densities algorithm switched on.
- The maximal number of linear combinations of
- difference densities is 20 .
- Diagonalization of Fock matrix in last SCF iteration activated ...
- DIIS switched on: error vector is FDS-SDF
- Max. Iterations for DIIS is : 5
- DIIS matrix (see manual)
- Scaling factor of diagonals : 1.200
- threshold for scaling factor : 0.000
- scf convergence criterion : increment of total energy < .1000000D-06
- and increment of one-electron energy < .1000000D-03
- MOs are in ASCII format !
- reading orbital data $scfmo from file mos
- orbital characterization : expanded
- mo provided and orthogonalized by Cholesky decomposition
- DSCF restart information will be dumped onto file mos
- current damping : 0.700
- ITERATION ENERGY 1e-ENERGY 2e-ENERGY RMS[dD(SAO)] TOL
- 1 -955.65492230064 -3196.2251189 1291.1462129 0.000D+00 0.295D-11
- max. resid. norm for Fia-block= 5.274D-01 for orbital 55a
- max. resid. fock norm = 2.349D+00 for orbital 991a
- Delta Eig. = 118.0263888938 eV
- current damping : 0.650
- ITERATION ENERGY 1e-ENERGY 2e-ENERGY RMS[dD(SAO)] TOL
- 2 -960.01229381399 -3184.9709946 1275.5347171 0.158D-02 0.190D-11
- Norm of current diis error: 3.1318
- max. resid. norm for Fia-block= 1.785D-01 for orbital 71a
- max. resid. fock norm = 5.337D-01 for orbital 912a
- irrep a : virtual orbitals shifted by 0.24482
- Delta Eig. = 39.5116296870 eV
- current damping : 0.700
- ITERATION ENERGY 1e-ENERGY 2e-ENERGY RMS[dD(SAO)] TOL
- 3 -958.66042781447 -3166.6973077 1258.6128962 0.267D-02 0.157D-11
- Norm of current diis error: 4.2507
- max. resid. norm for Fia-block= 9.869D-02 for orbital 62a
- max. resid. fock norm = 3.759D-01 for orbital 884a
- irrep a : virtual orbitals shifted by 0.15151
- Delta Eig. = 15.5988147921 eV
- current damping : 0.750
- ITERATION ENERGY 1e-ENERGY 2e-ENERGY RMS[dD(SAO)] TOL
- 4 -960.93333267750 -3172.6521083 1262.2947919 0.153D-02 0.148D-11
- Norm of current diis error: 2.6841
- max. resid. norm for Fia-block= 1.191D-01 for orbital 78a
- max. resid. fock norm = 2.765D-01 for orbital 435a
- irrep a : virtual orbitals shifted by 0.19171
- Delta Eig. = 10.5328692663 eV
- current damping : 0.650
- ITERATION ENERGY 1e-ENERGY 2e-ENERGY RMS[dD(SAO)] TOL
- 5 -961.29202653741 -3184.2897730 1273.5737628 0.217D-02 0.151D-11
- Norm of current diis error: 1.9706
- max. resid. norm for Fia-block= 6.882D-02 for orbital 78a
- max. resid. fock norm = 1.577D-01 for orbital 942a
- irrep a : virtual orbitals shifted by 0.13681
- mo-orthogonalization: Cholesky decomposition
- Delta Eig. = 5.8171112918 eV
- current damping : 0.700
- ITERATION ENERGY 1e-ENERGY 2e-ENERGY RMS[dD(SAO)] TOL
- 6 -961.48398165099 -3173.7661167 1262.8581514 0.212D-02 0.142D-11
- Norm of current diis error: 1.9321
- max. resid. norm for Fia-block= 4.066D-02 for orbital 67a
- max. resid. fock norm = 7.435D-02 for orbital 953a
- irrep a : virtual orbitals shifted by 0.07590
- Delta Eig. = 2.7398849740 eV
- current damping : 0.550
- ITERATION ENERGY 1e-ENERGY 2e-ENERGY RMS[dD(SAO)] TOL
- 7 -961.60516728808 -3173.5862828 1262.5571317 0.360D-03 0.134D-11
- Norm of current diis error: 1.7321
- max. resid. norm for Fia-block= 6.014D-02 for orbital 76a
- max. resid. fock norm = 8.893D-02 for orbital 76a
- irrep a : virtual orbitals shifted by 0.08710
- Delta Eig. = 2.8955701181 eV
- current damping : 0.600
- ITERATION ENERGY 1e-ENERGY 2e-ENERGY RMS[dD(SAO)] TOL
- 8 -961.83759004776 -3174.8182933 1263.5567195 0.385D-03 0.123D-11
- Norm of current diis error: 1.3173
- max. resid. norm for Fia-block= 3.240D-02 for orbital 77a
- max. resid. fock norm = 4.867D-02 for orbital 91a
- irrep a : virtual orbitals shifted by 0.07538
- Delta Eig. = 1.3302735092 eV
- current damping : 0.650
- ITERATION ENERGY 1e-ENERGY 2e-ENERGY RMS[dD(SAO)] TOL
- 9 -961.97787883155 -3174.7186465 1263.3167840 0.312D-03 0.111D-11
- Norm of current diis error: 1.1376
- max. resid. norm for Fia-block= 5.116D-02 for orbital 47a
- max. resid. fock norm = 5.646D-02 for orbital 47a
- irrep a : virtual orbitals shifted by 0.08460
- Delta Eig. = 1.9865614473 eV
- current damping : 0.700
- ITERATION ENERGY 1e-ENERGY 2e-ENERGY RMS[dD(SAO)] TOL
- 10 -962.11224470718 -3175.8354567 1264.2992283 0.299D-03 0.101D-11
- Norm of current diis error: 0.88487
- max. resid. norm for Fia-block= 8.518D-02 for orbital 46a
- max. resid. fock norm = 9.002D-02 for orbital 74a
- irrep a : virtual orbitals shifted by 0.09398
- mo-orthogonalization: Cholesky decomposition
- Delta Eig. = 2.3942616271 eV
- current damping : 0.550
- ITERATION ENERGY 1e-ENERGY 2e-ENERGY RMS[dD(SAO)] TOL
- 11 -962.29206446739 -3176.3158807 1264.5998325 0.535D-03 0.865D-12
- Norm of current diis error: 0.50529
- max. resid. norm for Fia-block= 4.862D-02 for orbital 74a
- max. resid. fock norm = 6.680D-02 for orbital 989a
- irrep a : virtual orbitals shifted by 0.08276
- Delta Eig. = 2.8659315521 eV
- current damping : 0.450
- ITERATION ENERGY 1e-ENERGY 2e-ENERGY RMS[dD(SAO)] TOL
- 12 -962.35723737096 -3177.9633970 1266.1821759 0.316D-03 0.811D-12
- Norm of current diis error: 0.43572
- max. resid. norm for Fia-block= 3.689D-02 for orbital 46a
- max. resid. fock norm = 3.768D-02 for orbital 46a
- irrep a : virtual orbitals shifted by 0.06253
- Delta Eig. = 1.7718470762 eV
- current damping : 0.500
- ITERATION ENERGY 1e-ENERGY 2e-ENERGY RMS[dD(SAO)] TOL
- 13 -962.41101948305 -3177.3896331 1265.5546299 0.265D-03 0.775D-12
- Norm of current diis error: 0.33106
- max. resid. norm for Fia-block= 5.009D-02 for orbital 46a
- max. resid. fock norm = 5.144D-02 for orbital 46a
- irrep a : virtual orbitals shifted by 0.04793
- Delta Eig. = 0.8998717252 eV
- current damping : 0.550
- ITERATION ENERGY 1e-ENERGY 2e-ENERGY RMS[dD(SAO)] TOL
- 14 -962.46543850873 -3177.4814664 1265.5920442 0.318D-03 0.737D-12
- Norm of current diis error: 0.26695
- max. resid. norm for Fia-block= 4.378D-02 for orbital 79a
- max. resid. fock norm = 4.385D-02 for orbital 79a
- irrep a : virtual orbitals shifted by 0.04971
- Delta Eig. = 0.6542747651 eV
- current damping : 0.400
- ITERATION ENERGY 1e-ENERGY 2e-ENERGY RMS[dD(SAO)] TOL
- 15 -962.50737137115 -3177.5971148 1265.6657597 0.307D-03 0.707D-12
- Norm of current diis error: 0.20138
- max. resid. norm for Fia-block= 3.485D-02 for orbital 79a
- max. resid. fock norm = 3.492D-02 for orbital 79a
- irrep a : virtual orbitals shifted by 0.05194
- mo-orthogonalization: Cholesky decomposition
- Delta Eig. = 0.3962403244 eV
- current damping : 0.250
- ITERATION ENERGY 1e-ENERGY 2e-ENERGY RMS[dD(SAO)] TOL
- 16 -962.53308453820 -3177.6804529 1265.7233846 0.250D-03 0.684D-12
- Norm of current diis error: 0.15328
- max. resid. norm for Fia-block= 2.561D-02 for orbital 56a
- max. resid. fock norm = 2.812D-02 for orbital 56a
- irrep a : virtual orbitals shifted by 0.05807
- Delta Eig. = 0.4112766463 eV
- current damping : 0.100
- ITERATION ENERGY 1e-ENERGY 2e-ENERGY RMS[dD(SAO)] TOL
- 17 -962.54979568110 -3177.7072126 1265.7334332 0.218D-03 0.664D-12
- Norm of current diis error: 0.11632
- max. resid. norm for Fia-block= 2.054D-02 for orbital 54a
- max. resid. fock norm = 2.410D-02 for orbital 54a
- irrep a : virtual orbitals shifted by 0.06335
- Delta Eig. = 0.4790724140 eV
- current damping : 0.100
- ITERATION ENERGY 1e-ENERGY 2e-ENERGY RMS[dD(SAO)] TOL
- 18 -962.56019651697 -3177.7736487 1265.7894685 0.186D-03 0.646D-12
- Norm of current diis error: 0.86288E-01
- max. resid. norm for Fia-block= 1.080D-02 for orbital 52a
- max. resid. fock norm = 1.160D-02 for orbital 51a
- irrep a : virtual orbitals shifted by 0.06601
- Delta Eig. = 0.4650735979 eV
- current damping : 0.150
- ITERATION ENERGY 1e-ENERGY 2e-ENERGY RMS[dD(SAO)] TOL
- 19 -962.56536456818 -3177.6610108 1265.6716625 0.129D-03 0.632D-12
- Norm of current diis error: 0.76824E-01
- max. resid. norm for Fia-block= 1.126D-02 for orbital 52a
- max. resid. fock norm = 1.166D-02 for orbital 52a
- irrep a : virtual orbitals shifted by 0.06700
- Delta Eig. = 0.5438365609 eV
- current damping : 0.200
- ITERATION ENERGY 1e-ENERGY 2e-ENERGY RMS[dD(SAO)] TOL
- 20 -962.56848351079 -3177.7787233 1265.7862560 0.925D-04 0.622D-12
- Norm of current diis error: 0.56266E-01
- max. resid. norm for Fia-block= 9.100D-03 for orbital 51a
- max. resid. fock norm = 1.046D-02 for orbital 51a
- irrep a : virtual orbitals shifted by 0.06798
- mo-orthogonalization: Cholesky decomposition
- Delta Eig. = 0.2538350774 eV
- current damping : 0.250
- ITERATION ENERGY 1e-ENERGY 2e-ENERGY RMS[dD(SAO)] TOL
- 21 -962.57081912246 -3177.7043851 1265.7095823 0.853D-04 0.611D-12
- Norm of current diis error: 0.45438E-01
- max. resid. norm for Fia-block= 9.695D-03 for orbital 50a
- max. resid. fock norm = 1.088D-02 for orbital 50a
- irrep a : virtual orbitals shifted by 0.06834
- Delta Eig. = 0.1692124448 eV
- current damping : 0.300
- ITERATION ENERGY 1e-ENERGY 2e-ENERGY RMS[dD(SAO)] TOL
- 22 -962.57260492314 -3177.7737820 1265.7771933 0.798D-04 0.295D-11
- Norm of current diis error: 0.38334E-01
- max. resid. norm for Fia-block= 7.176D-03 for orbital 46a
- max. resid. fock norm = 7.882D-03 for orbital 52a
- irrep a : virtual orbitals shifted by 0.06849
- Delta Eig. = 0.1743078979 eV
- current damping : 0.350
- ITERATION ENERGY 1e-ENERGY 2e-ENERGY RMS[dD(SAO)] TOL
- 23 -962.57376052344 -3177.7351264 1265.7373821 0.619D-04 0.187D-11
- Norm of current diis error: 0.31814E-01
- max. resid. norm for Fia-block= 8.504D-03 for orbital 46a
- max. resid. fock norm = 8.978D-03 for orbital 48a
- irrep a : virtual orbitals shifted by 0.06774
- Delta Eig. = 0.1496311780 eV
- current damping : 0.400
- ITERATION ENERGY 1e-ENERGY 2e-ENERGY RMS[dD(SAO)] TOL
- 24 -962.57469444681 -3177.7805169 1265.7818388 0.587D-04 0.126D-11
- Norm of current diis error: 0.28034E-01
- max. resid. norm for Fia-block= 8.483D-03 for orbital 46a
- max. resid. fock norm = 8.489D-03 for orbital 46a
- irrep a : virtual orbitals shifted by 0.06701
- Delta Eig. = 0.0975326826 eV
- current damping : 0.450
- ITERATION ENERGY 1e-ENERGY 2e-ENERGY RMS[dD(SAO)] TOL
- 25 -962.57537809222 -3177.7775877 1265.7782259 0.492D-04 0.102D-11
- Norm of current diis error: 0.25155E-01
- max. resid. norm for Fia-block= 8.183D-03 for orbital 46a
- max. resid. fock norm = 8.188D-03 for orbital 46a
- irrep a : virtual orbitals shifted by 0.06540
- mo-orthogonalization: Cholesky decomposition
- Delta Eig. = 0.0769989424 eV
- current damping : 0.500
- ITERATION ENERGY 1e-ENERGY 2e-ENERGY RMS[dD(SAO)] TOL
- 26 -962.57590494050 -3177.8007768 1265.8008881 0.409D-04 0.875D-12
- Norm of current diis error: 0.23901E-01
- max. resid. norm for Fia-block= 7.615D-03 for orbital 46a
- max. resid. fock norm = 7.619D-03 for orbital 46a
- irrep a : virtual orbitals shifted by 0.06374
- Delta Eig. = 0.0437018410 eV
- current damping : 0.350
- ITERATION ENERGY 1e-ENERGY 2e-ENERGY RMS[dD(SAO)] TOL
- 27 -962.57633835977 -3177.8134411 1265.8131190 0.354D-04 0.778D-12
- Norm of current diis error: 0.23266E-01
- max. resid. norm for Fia-block= 6.544D-03 for orbital 46a
- max. resid. fock norm = 6.548D-03 for orbital 46a
- irrep a : virtual orbitals shifted by 0.06653
- Delta Eig. = 0.0420751517 eV
- current damping : 0.200
- ITERATION ENERGY 1e-ENERGY 2e-ENERGY RMS[dD(SAO)] TOL
- 28 -962.57672596442 -3177.8302190 1265.8295093 0.320D-04 0.703D-12
- Norm of current diis error: 0.22954E-01
- max. resid. norm for Fia-block= 5.572D-03 for orbital 46a
- max. resid. fock norm = 5.577D-03 for orbital 46a
- irrep a : virtual orbitals shifted by 0.06953
- Delta Eig. = 0.0486178575 eV
- current damping : 0.100
- ITERATION ENERGY 1e-ENERGY 2e-ENERGY RMS[dD(SAO)] TOL
- 29 -962.57708489546 -3177.8455204 1265.8444518 0.297D-04 0.642D-12
- Norm of current diis error: 0.22852E-01
- max. resid. norm for Fia-block= 4.264D-03 for orbital 46a
- max. resid. fock norm = 4.267D-03 for orbital 46a
- irrep a : virtual orbitals shifted by 0.07149
- Delta Eig. = 0.0425869112 eV
- current damping : 0.100
- ITERATION ENERGY 1e-ENERGY 2e-ENERGY RMS[dD(SAO)] TOL
- 30 -962.57738937124 -3177.8589080 1265.8575349 0.259D-04 0.596D-12
- Norm of current diis error: 0.22886E-01
- max. resid. norm for Fia-block= 2.870D-03 for orbital 46a
- max. resid. fock norm = 2.873D-03 for orbital 46a
- irrep a : virtual orbitals shifted by 0.07105
- mo-orthogonalization: Cholesky decomposition
- Delta Eig. = 0.0330692747 eV
- current damping : 0.100
- ITERATION ENERGY 1e-ENERGY 2e-ENERGY RMS[dD(SAO)] TOL
- 31 -962.57761528455 -3177.8701390 1265.8685400 0.208D-04 0.562D-12
- Norm of current diis error: 0.23088E-01
- max. resid. norm for Fia-block= 1.428D-03 for orbital 46a
- max. resid. fock norm = 1.429D-03 for orbital 46a
- irrep a : virtual orbitals shifted by 0.07062
- Delta Eig. = 0.0251568265 eV
- current damping : 0.100
- ITERATION ENERGY 1e-ENERGY 2e-ENERGY RMS[dD(SAO)] TOL
- 32 -962.57775485871 -3177.8779964 1265.8762578 0.152D-04 0.540D-12
- Norm of current diis error: 0.23379E-01
- max. resid. norm for Fia-block= 7.033D-04 for orbital 81a
- max. resid. fock norm = 7.076D-04 for orbital 82a
- irrep a : virtual orbitals shifted by 0.07027
- Delta Eig. = 0.0195677148 eV
- current damping : 0.100
- ITERATION ENERGY 1e-ENERGY 2e-ENERGY RMS[dD(SAO)] TOL
- 33 -962.57783912886 -3177.8839783 1265.8821554 0.113D-04 0.522D-12
- Norm of current diis error: 0.23737E-01
- max. resid. norm for Fia-block= 1.010D-03 for orbital 46a
- max. resid. fock norm = 1.011D-03 for orbital 46a
- irrep a : virtual orbitals shifted by 0.06989
- Delta Eig. = 0.0209804755 eV
- current damping : 0.100
- ITERATION ENERGY 1e-ENERGY 2e-ENERGY RMS[dD(SAO)] TOL
- 34 -962.57792946959 -3177.8899170 1265.8880038 0.102D-04 0.507D-12
- Norm of current diis error: 0.23992E-01
- max. resid. norm for Fia-block= 1.685D-03 for orbital 46a
- max. resid. fock norm = 1.687D-03 for orbital 46a
- irrep a : virtual orbitals shifted by 0.06936
- Delta Eig. = 0.0331248086 eV
- current damping : 0.100
- ITERATION ENERGY 1e-ENERGY 2e-ENERGY RMS[dD(SAO)] TOL
- 35 -962.57805905199 -3177.8967330 1265.8946902 0.117D-04 0.494D-12
- Norm of current diis error: 0.24045E-01
- max. resid. norm for Fia-block= 2.150D-03 for orbital 46a
- max. resid. fock norm = 2.153D-03 for orbital 46a
- irrep a : virtual orbitals shifted by 0.06863
- mo-orthogonalization: Cholesky decomposition
- Delta Eig. = 0.0475859949 eV
- current damping : 0.100
- ITERATION ENERGY 1e-ENERGY 2e-ENERGY RMS[dD(SAO)] TOL
- 36 -962.57822717985 -3177.9044141 1265.9022032 0.142D-04 0.480D-12
- Norm of current diis error: 0.23935E-01
- max. resid. norm for Fia-block= 2.787D-03 for orbital 46a
- max. resid. fock norm = 2.790D-03 for orbital 46a
- irrep a : virtual orbitals shifted by 0.06803
- Delta Eig. = 0.0525522862 eV
- current damping : 0.100
- ITERATION ENERGY 1e-ENERGY 2e-ENERGY RMS[dD(SAO)] TOL
- 37 -962.57844551768 -3177.9135287 1265.9110995 0.178D-04 0.464D-12
- Norm of current diis error: 0.23797E-01
- max. resid. norm for Fia-block= 3.555D-03 for orbital 46a
- max. resid. fock norm = 3.559D-03 for orbital 46a
- irrep a : virtual orbitals shifted by 0.06784
- Delta Eig. = 0.0417334223 eV
- current damping : 0.100
- ITERATION ENERGY 1e-ENERGY 2e-ENERGY RMS[dD(SAO)] TOL
- 38 -962.57871823962 -3177.9245870 1265.9218850 0.219D-04 0.446D-12
- Norm of current diis error: 0.23667E-01
- max. resid. norm for Fia-block= 4.292D-03 for orbital 46a
- max. resid. fock norm = 4.297D-03 for orbital 46a
- irrep a : virtual orbitals shifted by 0.06781
- Delta Eig. = 0.0416494723 eV
- current damping : 0.100
- ITERATION ENERGY 1e-ENERGY 2e-ENERGY RMS[dD(SAO)] TOL
- 39 -962.57904062436 -3177.9380384 1265.9350141 0.256D-04 0.426D-12
- Norm of current diis error: 0.23515E-01
- max. resid. norm for Fia-block= 5.031D-03 for orbital 46a
- max. resid. fock norm = 5.036D-03 for orbital 46a
- irrep a : virtual orbitals shifted by 0.06781
- Delta Eig. = 0.0478303287 eV
- current damping : 0.100
- ITERATION ENERGY 1e-ENERGY 2e-ENERGY RMS[dD(SAO)] TOL
- 40 -962.57941051939 -3177.9534130 1265.9500187 0.292D-04 0.405D-12
- Norm of current diis error: 0.23310E-01
- max. resid. norm for Fia-block= 6.025D-03 for orbital 46a
- max. resid. fock norm = 6.032D-03 for orbital 46a
- irrep a : virtual orbitals shifted by 0.06775
- mo-orthogonalization: Cholesky decomposition
- Delta Eig. = 0.0575988412 eV
- current damping : 0.100
- ITERATION ENERGY 1e-ENERGY 2e-ENERGY RMS[dD(SAO)] TOL
- 41 -962.57984000225 -3177.9716423 1265.9678186 0.338D-04 0.385D-12
- Norm of current diis error: 0.22984E-01
- max. resid. norm for Fia-block= 7.843D-03 for orbital 46a
- max. resid. fock norm = 7.853D-03 for orbital 46a
- irrep a : virtual orbitals shifted by 0.06773
- Delta Eig. = 0.0772294821 eV
- current damping : 0.100
- ITERATION ENERGY 1e-ENERGY 2e-ENERGY RMS[dD(SAO)] TOL
- 42 -962.58037155696 -3177.9938982 1265.9895429 0.417D-04 0.372D-12
- Norm of current diis error: 0.22426E-01
- max. resid. norm for Fia-block= 1.147D-02 for orbital 46a
- max. resid. fock norm = 1.148D-02 for orbital 46a
- irrep a : virtual orbitals shifted by 0.06786
- Delta Eig. = 0.1127341945 eV
- current damping : 0.100
- ITERATION ENERGY 1e-ENERGY 2e-ENERGY RMS[dD(SAO)] TOL
- 43 -962.58108835250 -3178.0250296 1266.0199575 0.568D-04 0.295D-11
- Norm of current diis error: 0.21442E-01
- max. resid. norm for Fia-block= 1.676D-02 for orbital 46a
- max. resid. fock norm = 1.678D-02 for orbital 46a
- irrep a : virtual orbitals shifted by 0.06836
- Delta Eig. = 0.1665683819 eV
- current damping : 0.100
- ITERATION ENERGY 1e-ENERGY 2e-ENERGY RMS[dD(SAO)] TOL
- 44 -962.58201813986 -3178.0675915 1266.0615897 0.772D-04 0.187D-11
- Norm of current diis error: 0.19981E-01
- max. resid. norm for Fia-block= 1.947D-02 for orbital 46a
- max. resid. fock norm = 1.950D-02 for orbital 46a
- irrep a : virtual orbitals shifted by 0.06857
- Delta Eig. = 0.1848480722 eV
- current damping : 0.100
- ITERATION ENERGY 1e-ENERGY 2e-ENERGY RMS[dD(SAO)] TOL
- 45 -962.58294358300 -3178.1157417 1266.1088143 0.839D-04 0.122D-11
- Norm of current diis error: 0.18379E-01
- max. resid. norm for Fia-block= 1.863D-02 for orbital 46a
- max. resid. fock norm = 1.865D-02 for orbital 46a
- irrep a : virtual orbitals shifted by 0.06792
- mo-orthogonalization: Cholesky decomposition
- Delta Eig. = 0.1615736119 eV
- current damping : 0.100
- ITERATION ENERGY 1e-ENERGY 2e-ENERGY RMS[dD(SAO)] TOL
- 46 -962.58368537139 -3178.1573432 1266.1496741 0.750D-04 0.931D-12
- Norm of current diis error: 0.16969E-01
- max. resid. norm for Fia-block= 1.676D-02 for orbital 46a
- max. resid. fock norm = 1.678D-02 for orbital 46a
- irrep a : virtual orbitals shifted by 0.06700
- Delta Eig. = 0.1254331694 eV
- current damping : 0.100
- ITERATION ENERGY 1e-ENERGY 2e-ENERGY RMS[dD(SAO)] TOL
- 47 -962.58424540311 -3178.1905027 1266.1822735 0.626D-04 0.772D-12
- Norm of current diis error: 0.15863E-01
- max. resid. norm for Fia-block= 1.509D-02 for orbital 46a
- max. resid. fock norm = 1.511D-02 for orbital 46a
- irrep a : virtual orbitals shifted by 0.06635
- Delta Eig. = 0.1058611214 eV
- current damping : 0.100
- ITERATION ENERGY 1e-ENERGY 2e-ENERGY RMS[dD(SAO)] TOL
- 48 -962.58467872336 -3178.2153632 1266.2067007 0.522D-04 0.668D-12
- Norm of current diis error: 0.15020E-01
- max. resid. norm for Fia-block= 1.409D-02 for orbital 46a
- max. resid. fock norm = 1.411D-02 for orbital 46a
- irrep a : virtual orbitals shifted by 0.06574
- Delta Eig. = 0.0946000581 eV
- current damping : 0.100
- ITERATION ENERGY 1e-ENERGY 2e-ENERGY RMS[dD(SAO)] TOL
- 49 -962.58503562634 -3178.2335879 1266.2245685 0.450D-04 0.594D-12
- Norm of current diis error: 0.14425E-01
- max. resid. norm for Fia-block= 1.252D-02 for orbital 46a
- max. resid. fock norm = 1.254D-02 for orbital 46a
- irrep a : virtual orbitals shifted by 0.06558
- Delta Eig. = 0.0650524947 eV
- current damping : 0.100
- ITERATION ENERGY 1e-ENERGY 2e-ENERGY RMS[dD(SAO)] TOL
- 50 -962.58532757138 -3178.2485895 1266.2392782 0.378D-04 0.544D-12
- Norm of current diis error: 0.13962E-01
- max. resid. norm for Fia-block= 1.123D-02 for orbital 46a
- max. resid. fock norm = 1.124D-02 for orbital 46a
- irrep a : virtual orbitals shifted by 0.06491
- mo-orthogonalization: Cholesky decomposition
- Delta Eig. = 0.0744309648 eV
- current damping : 0.100
- ITERATION ENERGY 1e-ENERGY 2e-ENERGY RMS[dD(SAO)] TOL
- 51 -962.58557193331 -3178.2543124 1266.2447567 0.317D-04 0.505D-12
- Norm of current diis error: 0.13718E-01
- max. resid. norm for Fia-block= 8.864D-03 for orbital 46a
- max. resid. fock norm = 8.877D-03 for orbital 46a
- irrep a : virtual orbitals shifted by 0.06514
- Delta Eig. = 0.0283720126 eV
- current damping : 0.100
- ITERATION ENERGY 1e-ENERGY 2e-ENERGY RMS[dD(SAO)] TOL
- 52 -962.58576231792 -3178.2642754 1266.2545294 0.251D-04 0.480D-12
- Norm of current diis error: 0.13521E-01
- max. resid. norm for Fia-block= 6.246D-03 for orbital 46a
- max. resid. fock norm = 6.256D-03 for orbital 46a
- irrep a : virtual orbitals shifted by 0.06439
- Delta Eig. = 0.0618742993 eV
- current damping : 0.150
- ITERATION ENERGY 1e-ENERGY 2e-ENERGY RMS[dD(SAO)] TOL
- 53 -962.58589545971 -3178.2616709 1266.2517918 0.169D-04 0.462D-12
- Norm of current diis error: 0.13226E-01
- max. resid. norm for Fia-block= 8.680D-03 for orbital 46a
- max. resid. fock norm = 8.695D-03 for orbital 46a
- irrep a : virtual orbitals shifted by 0.06284
- Delta Eig. = 0.0339142825 eV
- current damping : 0.200
- ITERATION ENERGY 1e-ENERGY 2e-ENERGY RMS[dD(SAO)] TOL
- 54 -962.58606596247 -3178.2667356 1266.2566859 0.218D-04 0.444D-12
- Norm of current diis error: 0.12902E-01
- max. resid. norm for Fia-block= 1.078D-02 for orbital 46a
- max. resid. fock norm = 1.080D-02 for orbital 46a
- irrep a : virtual orbitals shifted by 0.06110
- Delta Eig. = 0.0356463218 eV
- current damping : 0.250
- ITERATION ENERGY 1e-ENERGY 2e-ENERGY RMS[dD(SAO)] TOL
- 55 -962.58626381210 -3178.2642931 1266.2540456 0.253D-04 0.425D-12
- Norm of current diis error: 0.12640E-01
- max. resid. norm for Fia-block= 1.239D-02 for orbital 46a
- max. resid. fock norm = 1.242D-02 for orbital 46a
- irrep a : virtual orbitals shifted by 0.05952
- mo-orthogonalization: Cholesky decomposition
- Delta Eig. = 0.0320393854 eV
- current damping : 0.300
- ITERATION ENERGY 1e-ENERGY 2e-ENERGY RMS[dD(SAO)] TOL
- 56 -962.58647767606 -3178.2690602 1266.2585988 0.277D-04 0.407D-12
- Norm of current diis error: 0.12339E-01
- max. resid. norm for Fia-block= 1.365D-02 for orbital 46a
- max. resid. fock norm = 1.367D-02 for orbital 46a
- irrep a : virtual orbitals shifted by 0.05775
- Delta Eig. = 0.0351199490 eV
- current damping : 0.350
- ITERATION ENERGY 1e-ENERGY 2e-ENERGY RMS[dD(SAO)] TOL
- 57 -962.58669860236 -3178.2651270 1266.2544447 0.290D-04 0.392D-12
- Norm of current diis error: 0.12073E-01
- max. resid. norm for Fia-block= 1.595D-02 for orbital 46a
- max. resid. fock norm = 1.598D-02 for orbital 46a
- irrep a : virtual orbitals shifted by 0.05599
- Delta Eig. = 0.0393405324 eV
- current damping : 0.400
- ITERATION ENERGY 1e-ENERGY 2e-ENERGY RMS[dD(SAO)] TOL
- 58 -962.58694025513 -3178.2693123 1266.2583884 0.322D-04 0.377D-12
- Norm of current diis error: 0.11866E-01
- max. resid. norm for Fia-block= 1.324D-02 for orbital 46a
- max. resid. fock norm = 1.326D-02 for orbital 46a
- irrep a : virtual orbitals shifted by 0.05440
- Delta Eig. = 0.0321587655 eV
- current damping : 0.450
- ITERATION ENERGY 1e-ENERGY 2e-ENERGY RMS[dD(SAO)] TOL
- 59 -962.58713178954 -3178.2658017 1266.2546861 0.260D-04 0.372D-12
- Norm of current diis error: 0.11655E-01
- max. resid. norm for Fia-block= 1.268D-02 for orbital 46a
- max. resid. fock norm = 1.270D-02 for orbital 46a
- irrep a : virtual orbitals shifted by 0.05232
- Delta Eig. = 0.0318602273 eV
- current damping : 0.500
- ITERATION ENERGY 1e-ENERGY 2e-ENERGY RMS[dD(SAO)] TOL
- 60 -962.58730583032 -3178.2677195 1266.2564299 0.238D-04 0.372D-12
- Norm of current diis error: 0.11634E-01
- max. resid. norm for Fia-block= 7.229D-03 for orbital 46a
- max. resid. fock norm = 7.242D-03 for orbital 46a
- irrep a : virtual orbitals shifted by 0.05100
- mo-orthogonalization: Cholesky decomposition
- Delta Eig. = 0.0159870338 eV
- current damping : 0.550
- ITERATION ENERGY 1e-ENERGY 2e-ENERGY RMS[dD(SAO)] TOL
- 61 -962.58740411172 -3178.2675731 1266.2561852 0.140D-04 0.383D-12
- Norm of current diis error: 0.11535E-01
- max. resid. norm for Fia-block= 4.690D-03 for orbital 46a
- max. resid. fock norm = 4.699D-03 for orbital 46a
- irrep a : virtual orbitals shifted by 0.04885
- Delta Eig. = 0.0231964751 eV
- current damping : 0.400
- ITERATION ENERGY 1e-ENERGY 2e-ENERGY RMS[dD(SAO)] TOL
- 62 -962.58746688553 -3178.2660816 1266.2546309 0.874D-05 0.396D-12
- Norm of current diis error: 0.11448E-01
- max. resid. norm for Fia-block= 5.001D-03 for orbital 46a
- max. resid. fock norm = 5.011D-03 for orbital 46a
- irrep a : virtual orbitals shifted by 0.05398
- Delta Eig. = 0.0127675200 eV
- current damping : 0.450
- ITERATION ENERGY 1e-ENERGY 2e-ENERGY RMS[dD(SAO)] TOL
- 63 -962.58753965248 -3178.2677362 1266.2562128 0.101D-04 0.409D-12
- Norm of current diis error: 0.11371E-01
- max. resid. norm for Fia-block= 3.769D-03 for orbital 46a
- max. resid. fock norm = 3.777D-03 for orbital 46a
- irrep a : virtual orbitals shifted by 0.05212
- Delta Eig. = 0.0103940258 eV
- current damping : 0.500
- ITERATION ENERGY 1e-ENERGY 2e-ENERGY RMS[dD(SAO)] TOL
- 64 -962.58759350851 -3178.2660724 1266.2544952 0.747D-05 0.295D-11
- Norm of current diis error: 0.11349E-01
- max. resid. norm for Fia-block= 2.988D-03 for orbital 46a
- max. resid. fock norm = 2.994D-03 for orbital 46a
- irrep a : virtual orbitals shifted by 0.05056
- Delta Eig. = 0.0073955833 eV
- current damping : 0.550
- ITERATION ENERGY 1e-ENERGY 2e-ENERGY RMS[dD(SAO)] TOL
- 65 -962.58763543163 -3178.2676019 1266.2559828 0.589D-05 0.187D-11
- Norm of current diis error: 0.11327E-01
- max. resid. norm for Fia-block= 2.860D-03 for orbital 46a
- max. resid. fock norm = 2.866D-03 for orbital 46a
- irrep a : virtual orbitals shifted by 0.04880
- mo-orthogonalization: Cholesky decomposition
- Delta Eig. = 0.0075538113 eV
- current damping : 0.600
- ITERATION ENERGY 1e-ENERGY 2e-ENERGY RMS[dD(SAO)] TOL
- 66 -962.58767435889 -3178.2666461 1266.2549881 0.545D-05 0.127D-11
- Norm of current diis error: 0.11318E-01
- max. resid. norm for Fia-block= 2.750D-03 for orbital 46a
- max. resid. fock norm = 2.755D-03 for orbital 46a
- irrep a : virtual orbitals shifted by 0.04720
- Delta Eig. = 0.0067163191 eV
- current damping : 0.650
- ITERATION ENERGY 1e-ENERGY 2e-ENERGY RMS[dD(SAO)] TOL
- 67 -962.58771067011 -3178.2674877 1266.2557933 0.509D-05 0.103D-11
- Norm of current diis error: 0.11303E-01
- max. resid. norm for Fia-block= 2.628D-03 for orbital 46a
- max. resid. fock norm = 2.633D-03 for orbital 46a
- irrep a : virtual orbitals shifted by 0.04548
- Delta Eig. = 0.0065112403 eV
- current damping : 0.700
- ITERATION ENERGY 1e-ENERGY 2e-ENERGY RMS[dD(SAO)] TOL
- 68 -962.58774439789 -3178.2671400 1266.2554118 0.473D-05 0.887D-12
- Norm of current diis error: 0.11294E-01
- max. resid. norm for Fia-block= 2.605D-03 for orbital 46a
- max. resid. fock norm = 2.610D-03 for orbital 46a
- irrep a : virtual orbitals shifted by 0.04388
- Delta Eig. = 0.0060528128 eV
- current damping : 0.750
- ITERATION ENERGY 1e-ENERGY 2e-ENERGY RMS[dD(SAO)] TOL
- 69 -962.58777686986 -3178.2676547 1266.2558941 0.456D-05 0.798D-12
- Norm of current diis error: 0.11282E-01
- max. resid. norm for Fia-block= 2.610D-03 for orbital 46a
- max. resid. fock norm = 2.615D-03 for orbital 46a
- irrep a : virtual orbitals shifted by 0.04217
- Delta Eig. = 0.0060846344 eV
- current damping : 0.800
- ITERATION ENERGY 1e-ENERGY 2e-ENERGY RMS[dD(SAO)] TOL
- 70 -962.58780849548 -3178.2675322 1266.2557400 0.444D-05 0.725D-12
- Norm of current diis error: 0.11273E-01
- max. resid. norm for Fia-block= 2.601D-03 for orbital 46a
- max. resid. fock norm = 2.607D-03 for orbital 46a
- irrep a : virtual orbitals shifted by 0.04056
- mo-orthogonalization: Cholesky decomposition
- Delta Eig. = 0.0057288318 eV
- current damping : 0.850
- ITERATION ENERGY 1e-ENERGY 2e-ENERGY RMS[dD(SAO)] TOL
- 71 -962.58783917047 -3178.2679737 1266.2561508 0.431D-05 0.672D-12
- Norm of current diis error: 0.11261E-01
- max. resid. norm for Fia-block= 2.603D-03 for orbital 46a
- max. resid. fock norm = 2.608D-03 for orbital 46a
- irrep a : virtual orbitals shifted by 0.03886
- Delta Eig. = 0.0057409797 eV
- current damping : 0.900
- ITERATION ENERGY 1e-ENERGY 2e-ENERGY RMS[dD(SAO)] TOL
- 72 -962.58786906758 -3178.2679253 1266.2560725 0.421D-05 0.625D-12
- Norm of current diis error: 0.11252E-01
- max. resid. norm for Fia-block= 2.591D-03 for orbital 46a
- max. resid. fock norm = 2.597D-03 for orbital 46a
- irrep a : virtual orbitals shifted by 0.03725
- Delta Eig. = 0.0054285601 eV
- current damping : 0.950
- ITERATION ENERGY 1e-ENERGY 2e-ENERGY RMS[dD(SAO)] TOL
- 73 -962.58789808010 -3178.2683574 1266.2564756 0.408D-05 0.587D-12
- Norm of current diis error: 0.11241E-01
- max. resid. norm for Fia-block= 2.591D-03 for orbital 46a
- max. resid. fock norm = 2.597D-03 for orbital 46a
- irrep a : virtual orbitals shifted by 0.03555
- Delta Eig. = 0.0054336619 eV
- current damping : 1.000
- ITERATION ENERGY 1e-ENERGY 2e-ENERGY RMS[dD(SAO)] TOL
- 74 -962.58792637922 -3178.2683531 1266.2564430 0.399D-05 0.552D-12
- Norm of current diis error: 0.11233E-01
- max. resid. norm for Fia-block= 2.575D-03 for orbital 46a
- max. resid. fock norm = 2.581D-03 for orbital 46a
- irrep a : virtual orbitals shifted by 0.03394
- Delta Eig. = 0.0051557202 eV
- current damping : 1.050
- ITERATION ENERGY 1e-ENERGY 2e-ENERGY RMS[dD(SAO)] TOL
- 75 -962.58795383866 -3178.2687730 1266.2568354 0.387D-05 0.521D-12
- Norm of current diis error: 0.11223E-01
- max. resid. norm for Fia-block= 2.571D-03 for orbital 46a
- max. resid. fock norm = 2.577D-03 for orbital 46a
- irrep a : virtual orbitals shifted by 0.03225
- mo-orthogonalization: Cholesky decomposition
- Delta Eig. = 0.0051458094 eV
- current damping : 0.900
- ITERATION ENERGY 1e-ENERGY 2e-ENERGY RMS[dD(SAO)] TOL
- 76 -962.58798062493 -3178.2688138 1266.2568495 0.378D-05 0.494D-12
- Norm of current diis error: 0.11215E-01
- max. resid. norm for Fia-block= 2.556D-03 for orbital 46a
- max. resid. fock norm = 2.562D-03 for orbital 46a
- irrep a : virtual orbitals shifted by 0.03724
- Delta Eig. = 0.0054262195 eV
- current damping : 0.750
- ITERATION ENERGY 1e-ENERGY 2e-ENERGY RMS[dD(SAO)] TOL
- 77 -962.58800911686 -3178.2692357 1266.2572428 0.402D-05 0.466D-12
- Norm of current diis error: 0.11203E-01
- max. resid. norm for Fia-block= 2.571D-03 for orbital 46a
- max. resid. fock norm = 2.576D-03 for orbital 46a
- irrep a : virtual orbitals shifted by 0.04216
- Delta Eig. = 0.0060033904 eV
- current damping : 0.600
- ITERATION ENERGY 1e-ENERGY 2e-ENERGY RMS[dD(SAO)] TOL
- 78 -962.58803993634 -3178.2693607 1266.2573370 0.434D-05 0.436D-12
- Norm of current diis error: 0.11190E-01
- max. resid. norm for Fia-block= 2.596D-03 for orbital 46a
- max. resid. fock norm = 2.602D-03 for orbital 46a
- irrep a : virtual orbitals shifted by 0.04715
- Delta Eig. = 0.0064614525 eV
- current damping : 0.450
- ITERATION ENERGY 1e-ENERGY 2e-ENERGY RMS[dD(SAO)] TOL
- 79 -962.58807361829 -3178.2698296 1266.2577723 0.474D-05 0.399D-12
- Norm of current diis error: 0.11173E-01
- max. resid. norm for Fia-block= 2.651D-03 for orbital 46a
- max. resid. fock norm = 2.656D-03 for orbital 46a
- irrep a : virtual orbitals shifted by 0.05207
- Delta Eig. = 0.0073302285 eV
- current damping : 0.300
- ITERATION ENERGY 1e-ENERGY 2e-ENERGY RMS[dD(SAO)] TOL
- 80 -962.58811110042 -3178.2700371 1266.2579423 0.528D-05 0.373D-12
- Norm of current diis error: 0.11154E-01
- max. resid. norm for Fia-block= 2.719D-03 for orbital 46a
- max. resid. fock norm = 2.725D-03 for orbital 46a
- irrep a : virtual orbitals shifted by 0.05706
- mo-orthogonalization: Cholesky decomposition
- Delta Eig. = 0.0081402525 eV
- current damping : 0.150
- ITERATION ENERGY 1e-ENERGY 2e-ENERGY RMS[dD(SAO)] TOL
- 81 -962.58815335217 -3178.2706302 1266.2584931 0.594D-05 0.372D-12
- Norm of current diis error: 0.11129E-01
- max. resid. norm for Fia-block= 2.821D-03 for orbital 46a
- max. resid. fock norm = 2.827D-03 for orbital 46a
- irrep a : virtual orbitals shifted by 0.06197
- Delta Eig. = 0.0096090205 eV
- current damping : 0.100
- ITERATION ENERGY 1e-ENERGY 2e-ENERGY RMS[dD(SAO)] TOL
- 82 -962.58820201345 -3178.2709307 1266.2587450 0.685D-05 0.372D-12
- Norm of current diis error: 0.11102E-01
- max. resid. norm for Fia-block= 2.944D-03 for orbital 46a
- max. resid. fock norm = 2.951D-03 for orbital 46a
- irrep a : virtual orbitals shifted by 0.06368
- Delta Eig. = 0.0100538855 eV
- current damping : 0.100
- ITERATION ENERGY 1e-ENERGY 2e-ENERGY RMS[dD(SAO)] TOL
- 83 -962.58825472417 -3178.2717496 1266.2595111 0.742D-05 0.372D-12
- Norm of current diis error: 0.11075E-01
- max. resid. norm for Fia-block= 3.036D-03 for orbital 46a
- max. resid. fock norm = 3.043D-03 for orbital 46a
- irrep a : virtual orbitals shifted by 0.06360
- Delta Eig. = 0.0107015642 eV
- current damping : 0.100
- ITERATION ENERGY 1e-ENERGY 2e-ENERGY RMS[dD(SAO)] TOL
- 84 -962.58830908592 -3178.2720230 1266.2597302 0.769D-05 0.372D-12
- Norm of current diis error: 0.11058E-01
- max. resid. norm for Fia-block= 2.967D-03 for orbital 46a
- max. resid. fock norm = 2.974D-03 for orbital 46a
- irrep a : virtual orbitals shifted by 0.06372
- Delta Eig. = 0.0100714207 eV
- current damping : 0.100
- ITERATION ENERGY 1e-ENERGY 2e-ENERGY RMS[dD(SAO)] TOL
- 85 -962.58836223038 -3178.2731322 1266.2607863 0.754D-05 0.295D-11
- Norm of current diis error: 0.11042E-01
- max. resid. norm for Fia-block= 2.789D-03 for orbital 46a
- max. resid. fock norm = 2.795D-03 for orbital 46a
- irrep a : virtual orbitals shifted by 0.06356
- mo-orthogonalization: Cholesky decomposition
- Delta Eig. = 0.0113303358 eV
- current damping : 0.150
- ITERATION ENERGY 1e-ENERGY 2e-ENERGY RMS[dD(SAO)] TOL
- 86 -962.58841227050 -3178.2731540 1266.2607580 0.716D-05 0.187D-11
- Norm of current diis error: 0.11044E-01
- max. resid. norm for Fia-block= 2.411D-03 for orbital 46a
- max. resid. fock norm = 2.416D-03 for orbital 46a
- irrep a : virtual orbitals shifted by 0.06210
- Delta Eig. = 0.0136264658 eV
- current damping : 0.200
- ITERATION ENERGY 1e-ENERGY 2e-ENERGY RMS[dD(SAO)] TOL
- 87 -962.58845409868 -3178.2744557 1266.2620178 0.603D-05 0.130D-11
- Norm of current diis error: 0.11039E-01
- max. resid. norm for Fia-block= 2.227D-03 for orbital 46a
- max. resid. fock norm = 2.232D-03 for orbital 46a
- irrep a : virtual orbitals shifted by 0.06024
- Delta Eig. = 0.0136883027 eV
- current damping : 0.250
- ITERATION ENERGY 1e-ENERGY 2e-ENERGY RMS[dD(SAO)] TOL
- 88 -962.58849147038 -3178.2741930 1266.2617178 0.546D-05 0.109D-11
- Norm of current diis error: 0.11041E-01
- max. resid. norm for Fia-block= 2.102D-03 for orbital 46a
- max. resid. fock norm = 2.107D-03 for orbital 46a
- irrep a : virtual orbitals shifted by 0.05879
- Delta Eig. = 0.0127354283 eV
- current damping : 0.300
- ITERATION ENERGY 1e-ENERGY 2e-ENERGY RMS[dD(SAO)] TOL
- 89 -962.58852557871 -3178.2754719 1266.2629626 0.497D-05 0.938D-12
- Norm of current diis error: 0.11022E-01
- max. resid. norm for Fia-block= 2.214D-03 for orbital 46a
- max. resid. fock norm = 2.219D-03 for orbital 46a
- irrep a : virtual orbitals shifted by 0.05696
- Delta Eig. = 0.0106127533 eV
- current damping : 0.350
- ITERATION ENERGY 1e-ENERGY 2e-ENERGY RMS[dD(SAO)] TOL
- 90 -962.58856025697 -3178.2752684 1266.2627244 0.506D-05 0.847D-12
- Norm of current diis error: 0.11016E-01
- max. resid. norm for Fia-block= 2.252D-03 for orbital 46a
- max. resid. fock norm = 2.257D-03 for orbital 46a
- irrep a : virtual orbitals shifted by 0.05547
- mo-orthogonalization: Cholesky decomposition
- Delta Eig. = 0.0090538064 eV
- current damping : 0.400
- ITERATION ENERGY 1e-ENERGY 2e-ENERGY RMS[dD(SAO)] TOL
- 91 -962.58859438456 -3178.2764462 1266.2638681 0.495D-05 0.766D-12
- Norm of current diis error: 0.10998E-01
- max. resid. norm for Fia-block= 2.359D-03 for orbital 46a
- max. resid. fock norm = 2.365D-03 for orbital 46a
- irrep a : virtual orbitals shifted by 0.05368
- Delta Eig. = 0.0073894558 eV
- current damping : 0.450
- ITERATION ENERGY 1e-ENERGY 2e-ENERGY RMS[dD(SAO)] TOL
- 92 -962.58862901452 -3178.2763685 1266.2637558 0.504D-05 0.710D-12
- Norm of current diis error: 0.10993E-01
- max. resid. norm for Fia-block= 2.379D-03 for orbital 46a
- max. resid. fock norm = 2.385D-03 for orbital 46a
- irrep a : virtual orbitals shifted by 0.05215
- Delta Eig. = 0.0065831395 eV
- current damping : 0.500
- ITERATION ENERGY 1e-ENERGY 2e-ENERGY RMS[dD(SAO)] TOL
- 93 -962.58866289798 -3178.2774651 1266.2648185 0.491D-05 0.654D-12
- Norm of current diis error: 0.10979E-01
- max. resid. norm for Fia-block= 2.423D-03 for orbital 46a
- max. resid. fock norm = 2.428D-03 for orbital 46a
- irrep a : virtual orbitals shifted by 0.05039
- Delta Eig. = 0.0068687302 eV
- current damping : 0.550
- ITERATION ENERGY 1e-ENERGY 2e-ENERGY RMS[dD(SAO)] TOL
- 94 -962.58869641239 -3178.2774611 1266.2647810 0.487D-05 0.614D-12
- Norm of current diis error: 0.10975E-01
- max. resid. norm for Fia-block= 2.403D-03 for orbital 46a
- max. resid. fock norm = 2.409D-03 for orbital 46a
- irrep a : virtual orbitals shifted by 0.04884
- Delta Eig. = 0.0062308426 eV
- current damping : 0.600
- ITERATION ENERGY 1e-ENERGY 2e-ENERGY RMS[dD(SAO)] TOL
- 95 -962.58872873457 -3178.2784848 1266.2657723 0.468D-05 0.573D-12
- Norm of current diis error: 0.10964E-01
- max. resid. norm for Fia-block= 2.418D-03 for orbital 46a
- max. resid. fock norm = 2.424D-03 for orbital 46a
- irrep a : virtual orbitals shifted by 0.04710
- mo-orthogonalization: Cholesky decomposition
- Delta Eig. = 0.0064707946 eV
- current damping : 0.450
- ITERATION ENERGY 1e-ENERGY 2e-ENERGY RMS[dD(SAO)] TOL
- 96 -962.58876039774 -3178.2785255 1266.2657814 0.461D-05 0.543D-12
- Norm of current diis error: 0.10962E-01
- max. resid. norm for Fia-block= 2.390D-03 for orbital 46a
- max. resid. fock norm = 2.396D-03 for orbital 46a
- irrep a : virtual orbitals shifted by 0.05215
- Delta Eig. = 0.0067211127 eV
- current damping : 0.300
- ITERATION ENERGY 1e-ENERGY 2e-ENERGY RMS[dD(SAO)] TOL
- 97 -962.58879452811 -3178.2795271 1266.2667488 0.494D-05 0.509D-12
- Norm of current diis error: 0.10949E-01
- max. resid. norm for Fia-block= 2.420D-03 for orbital 46a
- max. resid. fock norm = 2.426D-03 for orbital 46a
- irrep a : virtual orbitals shifted by 0.05700
- Delta Eig. = 0.0079113932 eV
- current damping : 0.150
- ITERATION ENERGY 1e-ENERGY 2e-ENERGY RMS[dD(SAO)] TOL
- 98 -962.58883255116 -3178.2797052 1266.2668890 0.551D-05 0.476D-12
- Norm of current diis error: 0.10940E-01
- max. resid. norm for Fia-block= 2.433D-03 for orbital 46a
- max. resid. fock norm = 2.439D-03 for orbital 46a
- irrep a : virtual orbitals shifted by 0.06207
- Delta Eig. = 0.0083834239 eV
- current damping : 0.100
- ITERATION ENERGY 1e-ENERGY 2e-ENERGY RMS[dD(SAO)] TOL
- 99 -962.58887503935 -3178.2808359 1266.2679772 0.613D-05 0.443D-12
- Norm of current diis error: 0.10922E-01
- max. resid. norm for Fia-block= 2.481D-03 for orbital 46a
- max. resid. fock norm = 2.487D-03 for orbital 46a
- irrep a : virtual orbitals shifted by 0.06359
- Delta Eig. = 0.0092962364 eV
- current damping : 0.100
- ITERATION ENERGY 1e-ENERGY 2e-ENERGY RMS[dD(SAO)] TOL
- 100 -962.58892012167 -3178.2810549 1266.2681511 0.653D-05 0.410D-12
- Norm of current diis error: 0.10917E-01
- max. resid. norm for Fia-block= 2.406D-03 for orbital 46a
- max. resid. fock norm = 2.412D-03 for orbital 46a
- irrep a : virtual orbitals shifted by 0.06375
- mo-orthogonalization: Cholesky decomposition
- Delta Eig. = 0.0114844013 eV
- current damping : 0.100
- ITERATION ENERGY 1e-ENERGY 2e-ENERGY RMS[dD(SAO)] TOL
- 101 -962.58896397215 -3178.2823755 1266.2694278 0.636D-05 0.385D-12
- Norm of current diis error: 0.10909E-01
- max. resid. norm for Fia-block= 2.310D-03 for orbital 46a
- max. resid. fock norm = 2.316D-03 for orbital 46a
- irrep a : virtual orbitals shifted by 0.06357
- Delta Eig. = 0.0131409982 eV
- current damping : 0.150
- ITERATION ENERGY 1e-ENERGY 2e-ENERGY RMS[dD(SAO)] TOL
- 102 -962.58900623648 -3178.2824118 1266.2694218 0.620D-05 0.372D-12
- Norm of current diis error: 0.10916E-01
- max. resid. norm for Fia-block= 2.090D-03 for orbital 46a
- max. resid. fock norm = 2.095D-03 for orbital 46a
- irrep a : virtual orbitals shifted by 0.06212
- Delta Eig. = 0.0142883063 eV
- current damping : 0.200
- ITERATION ENERGY 1e-ENERGY 2e-ENERGY RMS[dD(SAO)] TOL
- 103 -962.58904326696 -3178.2837811 1266.2707541 0.545D-05 0.373D-12
- Norm of current diis error: 0.10906E-01
- max. resid. norm for Fia-block= 2.084D-03 for orbital 46a
- max. resid. fock norm = 2.089D-03 for orbital 46a
- irrep a : virtual orbitals shifted by 0.06027
- Delta Eig. = 0.0129542488 eV
- current damping : 0.250
- ITERATION ENERGY 1e-ENERGY 2e-ENERGY RMS[dD(SAO)] TOL
- 104 -962.58907894938 -3178.2836887 1266.2706261 0.529D-05 0.372D-12
- Norm of current diis error: 0.10908E-01
- max. resid. norm for Fia-block= 2.045D-03 for orbital 46a
- max. resid. fock norm = 2.050D-03 for orbital 46a
- irrep a : virtual orbitals shifted by 0.05880
- Delta Eig. = 0.0116430975 eV
- current damping : 0.300
- ITERATION ENERGY 1e-ENERGY 2e-ENERGY RMS[dD(SAO)] TOL
- 105 -962.58911283330 -3178.2849859 1266.2718893 0.499D-05 0.372D-12
- Norm of current diis error: 0.10891E-01
- max. resid. norm for Fia-block= 2.156D-03 for orbital 46a
- max. resid. fock norm = 2.161D-03 for orbital 46a
- irrep a : virtual orbitals shifted by 0.05699
- mo-orthogonalization: Cholesky decomposition
- Delta Eig. = 0.0093740716 eV
- current damping : 0.350
- ITERATION ENERGY 1e-ENERGY 2e-ENERGY RMS[dD(SAO)] TOL
- 106 -962.58914738860 -3178.2849716 1266.2718405 0.511D-05 0.295D-11
- Norm of current diis error: 0.10890E-01
- max. resid. norm for Fia-block= 2.171D-03 for orbital 46a
- max. resid. fock norm = 2.177D-03 for orbital 46a
- irrep a : virtual orbitals shifted by 0.05548
- Delta Eig. = 0.0082369479 eV
- current damping : 0.400
- ITERATION ENERGY 1e-ENERGY 2e-ENERGY RMS[dD(SAO)] TOL
- 107 -962.58918112935 -3178.2861787 1266.2730138 0.495D-05 0.187D-11
- Norm of current diis error: 0.10878E-01
- max. resid. norm for Fia-block= 2.244D-03 for orbital 46a
- max. resid. fock norm = 2.250D-03 for orbital 46a
- irrep a : virtual orbitals shifted by 0.05371
- Delta Eig. = 0.0070116683 eV
- current damping : 0.250
- ITERATION ENERGY 1e-ENERGY 2e-ENERGY RMS[dD(SAO)] TOL
- 108 -962.58921497718 -3178.2862499 1266.2730512 0.499D-05 0.125D-11
- Norm of current diis error: 0.10879E-01
- max. resid. norm for Fia-block= 2.233D-03 for orbital 46a
- max. resid. fock norm = 2.239D-03 for orbital 46a
- irrep a : virtual orbitals shifted by 0.05879
- Delta Eig. = 0.0073387642 eV
- current damping : 0.100
- ITERATION ENERGY 1e-ENERGY 2e-ENERGY RMS[dD(SAO)] TOL
- 109 -962.58925214973 -3178.2874418 1266.2742060 0.543D-05 0.991D-12
- Norm of current diis error: 0.10867E-01
- max. resid. norm for Fia-block= 2.270D-03 for orbital 46a
- max. resid. fock norm = 2.276D-03 for orbital 46a
- irrep a : virtual orbitals shifted by 0.06361
- Delta Eig. = 0.0088861859 eV
- current damping : 0.100
- ITERATION ENERGY 1e-ENERGY 2e-ENERGY RMS[dD(SAO)] TOL
- 110 -962.58929434225 -3178.2876996 1266.2744215 0.617D-05 0.823D-12
- Norm of current diis error: 0.10864E-01
- max. resid. norm for Fia-block= 2.244D-03 for orbital 46a
- max. resid. fock norm = 2.250D-03 for orbital 46a
- irrep a : virtual orbitals shifted by 0.06375
- mo-orthogonalization: Cholesky decomposition
- Delta Eig. = 0.0104231717 eV
- current damping : 0.100
- ITERATION ENERGY 1e-ENERGY 2e-ENERGY RMS[dD(SAO)] TOL
- 111 -962.58933623549 -3178.2889883 1266.2756683 0.612D-05 0.730D-12
- Norm of current diis error: 0.10856E-01
- max. resid. norm for Fia-block= 2.214D-03 for orbital 46a
- max. resid. fock norm = 2.220D-03 for orbital 46a
- irrep a : virtual orbitals shifted by 0.06359
- Delta Eig. = 0.0113506138 eV
- current damping : 0.100
- ITERATION ENERGY 1e-ENERGY 2e-ENERGY RMS[dD(SAO)] TOL
- 112 -962.58937775250 -3178.2891680 1266.2758066 0.612D-05 0.659D-12
- Norm of current diis error: 0.10865E-01
- max. resid. norm for Fia-block= 2.064D-03 for orbital 46a
- max. resid. fock norm = 2.069D-03 for orbital 46a
- irrep a : virtual orbitals shifted by 0.06377
- Delta Eig. = 0.0131760756 eV
- current damping : 0.100
- ITERATION ENERGY 1e-ENERGY 2e-ENERGY RMS[dD(SAO)] TOL
- 113 -962.58941666424 -3178.2905248 1266.2771244 0.573D-05 0.612D-12
- Norm of current diis error: 0.10860E-01
- max. resid. norm for Fia-block= 2.017D-03 for orbital 46a
- max. resid. fock norm = 2.022D-03 for orbital 46a
- irrep a : virtual orbitals shifted by 0.06359
- Delta Eig. = 0.0133589127 eV
- current damping : 0.100
- ITERATION ENERGY 1e-ENERGY 2e-ENERGY RMS[dD(SAO)] TOL
- 114 -962.58945484771 -3178.2905999 1266.2771614 0.567D-05 0.571D-12
- Norm of current diis error: 0.10871E-01
- max. resid. norm for Fia-block= 1.900D-03 for orbital 46a
- max. resid. fock norm = 1.905D-03 for orbital 46a
- irrep a : virtual orbitals shifted by 0.06378
- Delta Eig. = 0.0140766715 eV
- current damping : 0.100
- ITERATION ENERGY 1e-ENERGY 2e-ENERGY RMS[dD(SAO)] TOL
- 115 -962.58949100047 -3178.2919288 1266.2784541 0.535D-05 0.539D-12
- Norm of current diis error: 0.10861E-01
- max. resid. norm for Fia-block= 1.960D-03 for orbital 46a
- max. resid. fock norm = 1.965D-03 for orbital 46a
- irrep a : virtual orbitals shifted by 0.06359
- mo-orthogonalization: Cholesky decomposition
- Delta Eig. = 0.0132090420 eV
- current damping : 0.100
- ITERATION ENERGY 1e-ENERGY 2e-ENERGY RMS[dD(SAO)] TOL
- 116 -962.58952838308 -3178.2920322 1266.2785201 0.555D-05 0.511D-12
- Norm of current diis error: 0.10868E-01
- max. resid. norm for Fia-block= 1.926D-03 for orbital 46a
- max. resid. fock norm = 1.930D-03 for orbital 46a
- irrep a : virtual orbitals shifted by 0.06377
- Delta Eig. = 0.0133931759 eV
- current damping : 0.100
- ITERATION ENERGY 1e-ENERGY 2e-ENERGY RMS[dD(SAO)] TOL
- 117 -962.58956525265 -3178.2933371 1266.2797882 0.544D-05 0.486D-12
- Norm of current diis error: 0.10858E-01
- max. resid. norm for Fia-block= 1.995D-03 for orbital 46a
- max. resid. fock norm = 2.001D-03 for orbital 46a
- irrep a : virtual orbitals shifted by 0.06360
- Delta Eig. = 0.0123957824 eV
- current damping : 0.100
- ITERATION ENERGY 1e-ENERGY 2e-ENERGY RMS[dD(SAO)] TOL
- 118 -962.58960356096 -3178.2935011 1266.2799138 0.568D-05 0.464D-12
- Norm of current diis error: 0.10865E-01
- max. resid. norm for Fia-block= 1.956D-03 for orbital 46a
- max. resid. fock norm = 1.961D-03 for orbital 46a
- irrep a : virtual orbitals shifted by 0.06377
- Delta Eig. = 0.0127857454 eV
- current damping : 0.100
- ITERATION ENERGY 1e-ENERGY 2e-ENERGY RMS[dD(SAO)] TOL
- 119 -962.58964128708 -3178.2948077 1266.2811827 0.556D-05 0.444D-12
- Norm of current diis error: 0.10857E-01
- max. resid. norm for Fia-block= 1.996D-03 for orbital 46a
- max. resid. fock norm = 2.001D-03 for orbital 46a
- irrep a : virtual orbitals shifted by 0.06361
- Delta Eig. = 0.0119802394 eV
- current damping : 0.100
- ITERATION ENERGY 1e-ENERGY 2e-ENERGY RMS[dD(SAO)] TOL
- 120 -962.58967991822 -3178.2949945 1266.2813309 0.573D-05 0.427D-12
- Norm of current diis error: 0.10867E-01
- max. resid. norm for Fia-block= 1.930D-03 for orbital 46a
- max. resid. fock norm = 1.935D-03 for orbital 46a
- irrep a : virtual orbitals shifted by 0.06378
- mo-orthogonalization: Cholesky decomposition
- Delta Eig. = 0.0126058356 eV
- current damping : 0.100
- ITERATION ENERGY 1e-ENERGY 2e-ENERGY RMS[dD(SAO)] TOL
- 121 -962.58971748963 -3178.2963060 1266.2826048 0.554D-05 0.411D-12
- Norm of current diis error: 0.10861E-01
- max. resid. norm for Fia-block= 1.958D-03 for orbital 46a
- max. resid. fock norm = 1.963D-03 for orbital 46a
- irrep a : virtual orbitals shifted by 0.06361
- Delta Eig. = 0.0118492191 eV
- current damping : 0.100
- ITERATION ENERGY 1e-ENERGY 2e-ENERGY RMS[dD(SAO)] TOL
- 122 -962.58975575860 -3178.2964947 1266.2827552 0.568D-05 0.397D-12
- Norm of current diis error: 0.10873E-01
- max. resid. norm for Fia-block= 1.887D-03 for orbital 46a
- max. resid. fock norm = 1.892D-03 for orbital 46a
- irrep a : virtual orbitals shifted by 0.06378
- Delta Eig. = 0.0125293727 eV
- current damping : 0.100
- ITERATION ENERGY 1e-ENERGY 2e-ENERGY RMS[dD(SAO)] TOL
- 123 -962.58979286268 -3178.2978039 1266.2840273 0.548D-05 0.384D-12
- Norm of current diis error: 0.10867E-01
- max. resid. norm for Fia-block= 1.922D-03 for orbital 46a
- max. resid. fock norm = 1.927D-03 for orbital 46a
- irrep a : virtual orbitals shifted by 0.06361
- Delta Eig. = 0.0116993907 eV
- current damping : 0.100
- ITERATION ENERGY 1e-ENERGY 2e-ENERGY RMS[dD(SAO)] TOL
- 124 -962.58983079704 -3178.2980000 1266.2841855 0.563D-05 0.372D-12
- Norm of current diis error: 0.10881E-01
- max. resid. norm for Fia-block= 1.857D-03 for orbital 46a
- max. resid. fock norm = 1.862D-03 for orbital 46a
- irrep a : virtual orbitals shifted by 0.06378
- Delta Eig. = 0.0123772953 eV
- current damping : 0.100
- ITERATION ENERGY 1e-ENERGY 2e-ENERGY RMS[dD(SAO)] TOL
- 125 -962.58986766712 -3178.2993039 1266.2854525 0.544D-05 0.372D-12
- Norm of current diis error: 0.10876E-01
- max. resid. norm for Fia-block= 1.897D-03 for orbital 46a
- max. resid. fock norm = 1.902D-03 for orbital 46a
- irrep a : virtual orbitals shifted by 0.06362
- mo-orthogonalization: Cholesky decomposition
- Delta Eig. = 0.0114748014 eV
- current damping : 0.100
- ITERATION ENERGY 1e-ENERGY 2e-ENERGY RMS[dD(SAO)] TOL
- 126 -962.58990548403 -3178.2995153 1266.2856261 0.561D-05 0.372D-12
- Norm of current diis error: 0.10891E-01
- max. resid. norm for Fia-block= 1.834D-03 for orbital 46a
- max. resid. fock norm = 1.839D-03 for orbital 46a
- irrep a : virtual orbitals shifted by 0.06378
- Delta Eig. = 0.0121821638 eV
- current damping : 0.100
- ITERATION ENERGY 1e-ENERGY 2e-ENERGY RMS[dD(SAO)] TOL
- 127 -962.58994229872 -3178.3008141 1266.2868880 0.543D-05 0.295D-11
- Norm of current diis error: 0.10888E-01
- max. resid. norm for Fia-block= 1.874D-03 for orbital 46a
- max. resid. fock norm = 1.879D-03 for orbital 46a
- irrep a : virtual orbitals shifted by 0.06362
- Delta Eig. = 0.0112327219 eV
- current damping : 0.100
- ITERATION ENERGY 1e-ENERGY 2e-ENERGY RMS[dD(SAO)] TOL
- 128 -962.58998006660 -3178.3010422 1266.2870784 0.560D-05 0.187D-11
- Norm of current diis error: 0.10904E-01
- max. resid. norm for Fia-block= 1.810D-03 for orbital 46a
- max. resid. fock norm = 1.815D-03 for orbital 46a
- irrep a : virtual orbitals shifted by 0.06378
- Delta Eig. = 0.0119890528 eV
- current damping : 0.100
- ITERATION ENERGY 1e-ENERGY 2e-ENERGY RMS[dD(SAO)] TOL
- 129 -962.59001680002 -3178.3023354 1266.2883349 0.541D-05 0.126D-11
- Norm of current diis error: 0.10902E-01
- max. resid. norm for Fia-block= 1.848D-03 for orbital 46a
- max. resid. fock norm = 1.853D-03 for orbital 46a
- irrep a : virtual orbitals shifted by 0.06363
- Delta Eig. = 0.0109941629 eV
- current damping : 0.100
- ITERATION ENERGY 1e-ENERGY 2e-ENERGY RMS[dD(SAO)] TOL
- 130 -962.59005449060 -3178.3025793 1266.2885411 0.559D-05 0.102D-11
- Norm of current diis error: 0.10920E-01
- max. resid. norm for Fia-block= 1.784D-03 for orbital 46a
- max. resid. fock norm = 1.788D-03 for orbital 46a
- irrep a : virtual orbitals shifted by 0.06378
- mo-orthogonalization: Cholesky decomposition
- Delta Eig. = 0.0117971872 eV
- current damping : 0.100
- ITERATION ENERGY 1e-ENERGY 2e-ENERGY RMS[dD(SAO)] TOL
- 131 -962.59009112705 -3178.3038661 1266.2897913 0.540D-05 0.863D-12
- Norm of current diis error: 0.10919E-01
- max. resid. norm for Fia-block= 1.822D-03 for orbital 46a
- max. resid. fock norm = 1.827D-03 for orbital 46a
- irrep a : virtual orbitals shifted by 0.06363
- Delta Eig. = 0.0107503608 eV
- current damping : 0.100
- ITERATION ENERGY 1e-ENERGY 2e-ENERGY RMS[dD(SAO)] TOL
- 132 -962.59012874178 -3178.3041261 1266.2900136 0.557D-05 0.766D-12
- Norm of current diis error: 0.10938E-01
- max. resid. norm for Fia-block= 1.758D-03 for orbital 46a
- max. resid. fock norm = 1.763D-03 for orbital 46a
- irrep a : virtual orbitals shifted by 0.06379
- Delta Eig. = 0.0115977234 eV
- current damping : 0.100
- ITERATION ENERGY 1e-ENERGY 2e-ENERGY RMS[dD(SAO)] TOL
- 133 -962.59016530231 -3178.3054058 1266.2912568 0.538D-05 0.686D-12
- Norm of current diis error: 0.10939E-01
- max. resid. norm for Fia-block= 1.797D-03 for orbital 46a
- max. resid. fock norm = 1.802D-03 for orbital 46a
- irrep a : virtual orbitals shifted by 0.06364
- Delta Eig. = 0.0104965922 eV
- current damping : 0.100
- ITERATION ENERGY 1e-ENERGY 2e-ENERGY RMS[dD(SAO)] TOL
- 134 -962.59020286846 -3178.3056825 1266.2914959 0.556D-05 0.623D-12
- Norm of current diis error: 0.10960E-01
- max. resid. norm for Fia-block= 1.733D-03 for orbital 46a
- max. resid. fock norm = 1.737D-03 for orbital 46a
- irrep a : virtual orbitals shifted by 0.06379
- Delta Eig. = 0.0113904787 eV
- current damping : 0.100
- ITERATION ENERGY 1e-ENERGY 2e-ENERGY RMS[dD(SAO)] TOL
- 135 -962.59023938220 -3178.3069550 1266.2927319 0.536D-05 0.565D-12
- Norm of current diis error: 0.10962E-01
- max. resid. norm for Fia-block= 1.772D-03 for orbital 46a
- max. resid. fock norm = 1.776D-03 for orbital 46a
- irrep a : virtual orbitals shifted by 0.06364
- mo-orthogonalization: Cholesky decomposition
- Delta Eig. = 0.0102343855 eV
- current damping : 0.100
- ITERATION ENERGY 1e-ENERGY 2e-ENERGY RMS[dD(SAO)] TOL
- 136 -962.59027692451 -3178.3072490 1266.2929883 0.554D-05 0.518D-12
- Norm of current diis error: 0.10984E-01
- max. resid. norm for Fia-block= 1.708D-03 for orbital 46a
- max. resid. fock norm = 1.712D-03 for orbital 46a
- irrep a : virtual orbitals shifted by 0.06379
- Delta Eig. = 0.0111771843 eV
- current damping : 0.100
- ITERATION ENERGY 1e-ENERGY 2e-ENERGY RMS[dD(SAO)] TOL
- 137 -962.59031341386 -3178.3085138 1266.2942167 0.535D-05 0.474D-12
- Norm of current diis error: 0.10988E-01
- max. resid. norm for Fia-block= 1.747D-03 for orbital 46a
- max. resid. fock norm = 1.751D-03 for orbital 46a
- irrep a : virtual orbitals shifted by 0.06365
- Delta Eig. = 0.0099644957 eV
- current damping : 0.100
- ITERATION ENERGY 1e-ENERGY 2e-ENERGY RMS[dD(SAO)] TOL
- 138 -962.59035095276 -3178.3088255 1266.2944908 0.553D-05 0.439D-12
- Norm of current diis error: 0.11012E-01
- max. resid. norm for Fia-block= 1.683D-03 for orbital 46a
- max. resid. fock norm = 1.687D-03 for orbital 46a
- irrep a : virtual orbitals shifted by 0.06379
- Delta Eig. = 0.0109576461 eV
- current damping : 0.100
- ITERATION ENERGY 1e-ENERGY 2e-ENERGY RMS[dD(SAO)] TOL
- 139 -962.59038743879 -3178.3100825 1266.2957114 0.534D-05 0.407D-12
- Norm of current diis error: 0.11016E-01
- max. resid. norm for Fia-block= 1.722D-03 for orbital 46a
- max. resid. fock norm = 1.727D-03 for orbital 46a
- irrep a : virtual orbitals shifted by 0.06365
- Delta Eig. = 0.0096863024 eV
- current damping : 0.100
- ITERATION ENERGY 1e-ENERGY 2e-ENERGY RMS[dD(SAO)] TOL
- 140 -962.59042499570 -3178.3104124 1266.2960036 0.552D-05 0.381D-12
- Norm of current diis error: 0.11042E-01
- max. resid. norm for Fia-block= 1.658D-03 for orbital 46a
- max. resid. fock norm = 1.663D-03 for orbital 46a
- irrep a : virtual orbitals shifted by 0.06379
- mo-orthogonalization: Cholesky decomposition
- Delta Eig. = 0.0107312420 eV
- current damping : 0.100
- ITERATION ENERGY 1e-ENERGY 2e-ENERGY RMS[dD(SAO)] TOL
- 141 -962.59046145636 -3178.3116613 1266.2972162 0.533D-05 0.372D-12
- Norm of current diis error: 0.11048E-01
- max. resid. norm for Fia-block= 1.697D-03 for orbital 46a
- max. resid. fock norm = 1.702D-03 for orbital 46a
- irrep a : virtual orbitals shifted by 0.06365
- Delta Eig. = 0.0093993488 eV
- current damping : 0.100
- ITERATION ENERGY 1e-ENERGY 2e-ENERGY RMS[dD(SAO)] TOL
- 142 -962.59049898686 -3178.3120098 1266.2975271 0.552D-05 0.372D-12
- Norm of current diis error: 0.11075E-01
- max. resid. norm for Fia-block= 1.634D-03 for orbital 46a
- max. resid. fock norm = 1.639D-03 for orbital 46a
- irrep a : virtual orbitals shifted by 0.06379
- Delta Eig. = 0.0104978475 eV
- current damping : 0.100
- ITERATION ENERGY 1e-ENERGY 2e-ENERGY RMS[dD(SAO)] TOL
- 143 -962.59053545897 -3178.3132505 1266.2987313 0.532D-05 0.372D-12
- Norm of current diis error: 0.11083E-01
- max. resid. norm for Fia-block= 1.673D-03 for orbital 46a
- max. resid. fock norm = 1.678D-03 for orbital 46a
- irrep a : virtual orbitals shifted by 0.06366
- Delta Eig. = 0.0091035329 eV
- current damping : 0.100
- ITERATION ENERGY 1e-ENERGY 2e-ENERGY RMS[dD(SAO)] TOL
- 144 -962.59057311711 -3178.3136180 1266.2990612 0.551D-05 0.372D-12
- Norm of current diis error: 0.11112E-01
- max. resid. norm for Fia-block= 1.611D-03 for orbital 46a
- max. resid. fock norm = 1.615D-03 for orbital 46a
- irrep a : virtual orbitals shifted by 0.06379
- Delta Eig. = 0.0102572652 eV
- current damping : 0.100
- ITERATION ENERGY 1e-ENERGY 2e-ENERGY RMS[dD(SAO)] TOL
- 145 -962.59060975538 -3178.3148504 1266.3002569 0.532D-05 0.372D-12
- Norm of current diis error: 0.11122E-01
- max. resid. norm for Fia-block= 1.649D-03 for orbital 46a
- max. resid. fock norm = 1.654D-03 for orbital 46a
- irrep a : virtual orbitals shifted by 0.06366
- mo-orthogonalization: Cholesky decomposition
- Delta Eig. = 0.0087986684 eV
- current damping : 0.100
- ITERATION ENERGY 1e-ENERGY 2e-ENERGY RMS[dD(SAO)] TOL
- 146 -962.59064750109 -3178.3152378 1266.3006065 0.551D-05 0.372D-12
- Norm of current diis error: 0.11152E-01
- max. resid. norm for Fia-block= 1.588D-03 for orbital 46a
- max. resid. fock norm = 1.592D-03 for orbital 46a
- irrep a : virtual orbitals shifted by 0.06379
- Delta Eig. = 0.0100093981 eV
- current damping : 0.100
- ITERATION ENERGY 1e-ENERGY 2e-ENERGY RMS[dD(SAO)] TOL
- 147 -962.59068419371 -3178.3164616 1266.3017937 0.531D-05 0.372D-12
- Norm of current diis error: 0.11163E-01
- max. resid. norm for Fia-block= 1.626D-03 for orbital 46a
- max. resid. fock norm = 1.630D-03 for orbital 46a
- irrep a : virtual orbitals shifted by 0.06367
- Delta Eig. = 0.0084845151 eV
- current damping : 0.100
- ITERATION ENERGY 1e-ENERGY 2e-ENERGY RMS[dD(SAO)] TOL
- 148 -962.59072200177 -3178.3168692 1266.3021635 0.550D-05 0.295D-11
- Norm of current diis error: 0.11195E-01
- max. resid. norm for Fia-block= 1.565D-03 for orbital 46a
- max. resid. fock norm = 1.569D-03 for orbital 46a
- irrep a : virtual orbitals shifted by 0.06379
- Delta Eig. = 0.0097539958 eV
- current damping : 0.100
- ITERATION ENERGY 1e-ENERGY 2e-ENERGY RMS[dD(SAO)] TOL
- 149 -962.59075878781 -3178.3180843 1266.3033418 0.531D-05 0.187D-11
- Norm of current diis error: 0.11208E-01
- max. resid. norm for Fia-block= 1.602D-03 for orbital 46a
- max. resid. fock norm = 1.607D-03 for orbital 46a
- irrep a : virtual orbitals shifted by 0.06367
- Delta Eig. = 0.0081608158 eV
- current damping : 0.100
- ITERATION ENERGY 1e-ENERGY 2e-ENERGY RMS[dD(SAO)] TOL
- 150 -962.59079672845 -3178.3185127 1266.3037322 0.550D-05 0.124D-11
- Norm of current diis error: 0.11241E-01
- max. resid. norm for Fia-block= 1.543D-03 for orbital 46a
- max. resid. fock norm = 1.547D-03 for orbital 46a
- irrep a : virtual orbitals shifted by 0.06379
- mo-orthogonalization: Cholesky decomposition
- Delta Eig. = 0.0094910691 eV
- current damping : 0.100
- ITERATION ENERGY 1e-ENERGY 2e-ENERGY RMS[dD(SAO)] TOL
- 151 -962.59083365016 -3178.3197190 1266.3049017 0.531D-05 0.100D-11
- Norm of current diis error: 0.11256E-01
- max. resid. norm for Fia-block= 1.580D-03 for orbital 46a
- max. resid. fock norm = 1.584D-03 for orbital 46a
- irrep a : virtual orbitals shifted by 0.06368
- Delta Eig. = 0.0078276539 eV
- current damping : 0.100
- ITERATION ENERGY 1e-ENERGY 2e-ENERGY RMS[dD(SAO)] TOL
- 152 -962.59087173792 -3178.3201688 1266.3053133 0.550D-05 0.849D-12
- Norm of current diis error: 0.11291E-01
- max. resid. norm for Fia-block= 1.521D-03 for orbital 46a
- max. resid. fock norm = 1.525D-03 for orbital 46a
- irrep a : virtual orbitals shifted by 0.06380
- Delta Eig. = 0.0092205507 eV
- current damping : 0.100
- ITERATION ENERGY 1e-ENERGY 2e-ENERGY RMS[dD(SAO)] TOL
- 153 -962.59090882023 -3178.3213663 1266.3064738 0.531D-05 0.758D-12
- Norm of current diis error: 0.11307E-01
- max. resid. norm for Fia-block= 1.557D-03 for orbital 46a
- max. resid. fock norm = 1.562D-03 for orbital 46a
- irrep a : virtual orbitals shifted by 0.06368
- Delta Eig. = 0.0074848236 eV
- current damping : 0.100
- ITERATION ENERGY 1e-ENERGY 2e-ENERGY RMS[dD(SAO)] TOL
- 154 -962.59094707993 -3178.3218380 1266.3069072 0.550D-05 0.679D-12
- Norm of current diis error: 0.11344E-01
- max. resid. norm for Fia-block= 1.500D-03 for orbital 46a
- max. resid. fock norm = 1.504D-03 for orbital 46a
- irrep a : virtual orbitals shifted by 0.06380
- Delta Eig. = 0.0089423565 eV
- current damping : 0.100
- ITERATION ENERGY 1e-ENERGY 2e-ENERGY RMS[dD(SAO)] TOL
- 155 -962.59098435143 -3178.3230267 1266.3080586 0.532D-05 0.620D-12
- Norm of current diis error: 0.11362E-01
- max. resid. norm for Fia-block= 1.535D-03 for orbital 46a
- max. resid. fock norm = 1.540D-03 for orbital 46a
- irrep a : virtual orbitals shifted by 0.06369
- mo-orthogonalization: Cholesky decomposition
- Delta Eig. = 0.0071322696 eV
- current damping : 0.100
- ITERATION ENERGY 1e-ENERGY 2e-ENERGY RMS[dD(SAO)] TOL
- 156 -962.59102280884 -3178.3235209 1266.3085143 0.551D-05 0.563D-12
- Norm of current diis error: 0.11400E-01
- max. resid. norm for Fia-block= 1.479D-03 for orbital 46a
- max. resid. fock norm = 1.483D-03 for orbital 46a
- irrep a : virtual orbitals shifted by 0.06380
- Delta Eig. = 0.0086565352 eV
- current damping : 0.100
- ITERATION ENERGY 1e-ENERGY 2e-ENERGY RMS[dD(SAO)] TOL
- 157 -962.59106029831 -3178.3247006 1266.3096566 0.532D-05 0.518D-12
- Norm of current diis error: 0.11420E-01
- max. resid. norm for Fia-block= 1.513D-03 for orbital 46a
- max. resid. fock norm = 1.518D-03 for orbital 46a
- irrep a : virtual orbitals shifted by 0.06369
- Delta Eig. = 0.0067700513 eV
- current damping : 0.100
- ITERATION ENERGY 1e-ENERGY 2e-ENERGY RMS[dD(SAO)] TOL
- 158 -962.59109897772 -3178.3252178 1266.3101351 0.551D-05 0.474D-12
- Norm of current diis error: 0.11460E-01
- max. resid. norm for Fia-block= 1.459D-03 for orbital 46a
- max. resid. fock norm = 1.463D-03 for orbital 46a
- irrep a : virtual orbitals shifted by 0.06380
- Delta Eig. = 0.0083632460 eV
- current damping : 0.100
- ITERATION ENERGY 1e-ENERGY 2e-ENERGY RMS[dD(SAO)] TOL
- 159 -962.59113671236 -3178.3263886 1266.3112682 0.533D-05 0.439D-12
- Norm of current diis error: 0.11481E-01
- max. resid. norm for Fia-block= 1.492D-03 for orbital 46a
- max. resid. fock norm = 1.497D-03 for orbital 46a
- irrep a : virtual orbitals shifted by 0.06370
- Delta Eig. = 0.0063983359 eV
- current damping : 0.100
- ITERATION ENERGY 1e-ENERGY 2e-ENERGY RMS[dD(SAO)] TOL
- 160 -962.59117563667 -3178.3269295 1266.3117701 0.552D-05 0.407D-12
- Norm of current diis error: 0.11523E-01
- max. resid. norm for Fia-block= 1.439D-03 for orbital 46a
- max. resid. fock norm = 1.444D-03 for orbital 46a
- irrep a : virtual orbitals shifted by 0.06380
- mo-orthogonalization: Cholesky decomposition
- Delta Eig. = 0.0080627613 eV
- current damping : 0.100
- ITERATION ENERGY 1e-ENERGY 2e-ENERGY RMS[dD(SAO)] TOL
- 161 -962.59121364194 -3178.3280914 1266.3128940 0.534D-05 0.380D-12
- Norm of current diis error: 0.11546E-01
- max. resid. norm for Fia-block= 1.471D-03 for orbital 46a
- max. resid. fock norm = 1.476D-03 for orbital 46a
- irrep a : virtual orbitals shifted by 0.06370
- Delta Eig. = 0.0062374115 eV
- current damping : 0.100
- ITERATION ENERGY 1e-ENERGY 2e-ENERGY RMS[dD(SAO)] TOL
- 162 -962.59125280877 -3178.3286563 1266.3134198 0.553D-05 0.372D-12
- Norm of current diis error: 0.11589E-01
- max. resid. norm for Fia-block= 1.420D-03 for orbital 46a
- max. resid. fock norm = 1.424D-03 for orbital 46a
- irrep a : virtual orbitals shifted by 0.06380
- Delta Eig. = 0.0077555212 eV
- current damping : 0.100
- ITERATION ENERGY 1e-ENERGY 2e-ENERGY RMS[dD(SAO)] TOL
- 163 -962.59129101053 -3178.3298093 1266.3145346 0.536D-05 0.372D-12
- Norm of current diis error: 0.11614E-01
- max. resid. norm for Fia-block= 1.451D-03 for orbital 46a
- max. resid. fock norm = 1.455D-03 for orbital 46a
- irrep a : virtual orbitals shifted by 0.06371
- Delta Eig. = 0.0061635188 eV
- current damping : 0.100
- ITERATION ENERGY 1e-ENERGY 2e-ENERGY RMS[dD(SAO)] TOL
- 164 -962.59133040401 -3178.3303987 1266.3150846 0.554D-05 0.372D-12
- Norm of current diis error: 0.11659E-01
- max. resid. norm for Fia-block= 1.402D-03 for orbital 46a
- max. resid. fock norm = 1.406D-03 for orbital 46a
- irrep a : virtual orbitals shifted by 0.06380
- Delta Eig. = 0.0074421989 eV
- current damping : 0.100
- ITERATION ENERGY 1e-ENERGY 2e-ENERGY RMS[dD(SAO)] TOL
- 165 -962.59136908168 -3178.3315430 1266.3161902 0.537D-05 0.372D-12
- Norm of current diis error: 0.11686E-01
- max. resid. norm for Fia-block= 1.431D-03 for orbital 46a
- max. resid. fock norm = 1.435D-03 for orbital 46a
- irrep a : virtual orbitals shifted by 0.06371
- mo-orthogonalization: Cholesky decomposition
- Delta Eig. = 0.0060908159 eV
- current damping : 0.100
- ITERATION ENERGY 1e-ENERGY 2e-ENERGY RMS[dD(SAO)] TOL
- 166 -962.59140896069 -3178.3321577 1266.3167650 0.555D-05 0.372D-12
- Norm of current diis error: 0.11732E-01
- max. resid. norm for Fia-block= 1.384D-03 for orbital 46a
- max. resid. fock norm = 1.388D-03 for orbital 46a
- irrep a : virtual orbitals shifted by 0.06380
- Delta Eig. = 0.0071235659 eV
- current damping : 0.100
- ITERATION ENERGY 1e-ENERGY 2e-ENERGY RMS[dD(SAO)] TOL
- 167 -962.59144792075 -3178.3332935 1266.3178618 0.539D-05 0.372D-12
- Norm of current diis error: 0.11761E-01
- max. resid. norm for Fia-block= 1.411D-03 for orbital 46a
- max. resid. fock norm = 1.416D-03 for orbital 46a
- irrep a : virtual orbitals shifted by 0.06372
- Delta Eig. = 0.0060193103 eV
- current damping : 0.100
- ITERATION ENERGY 1e-ENERGY 2e-ENERGY RMS[dD(SAO)] TOL
- 168 -962.59148804153 -3178.3339334 1266.3184617 0.556D-05 0.372D-12
- Norm of current diis error: 0.11809E-01
- max. resid. norm for Fia-block= 1.366D-03 for orbital 46a
- max. resid. fock norm = 1.370D-03 for orbital 46a
- irrep a : virtual orbitals shifted by 0.06380
- Delta Eig. = 0.0068007476 eV
- current damping : 0.100
- ITERATION ENERGY 1e-ENERGY 2e-ENERGY RMS[dD(SAO)] TOL
- 169 -962.59152738731 -3178.3350608 1266.3195497 0.541D-05 0.295D-11
- Norm of current diis error: 0.11840E-01
- max. resid. norm for Fia-block= 1.392D-03 for orbital 46a
- max. resid. fock norm = 1.397D-03 for orbital 46a
- irrep a : virtual orbitals shifted by 0.06373
- Delta Eig. = 0.0059491432 eV
- current damping : 0.100
- ITERATION ENERGY 1e-ENERGY 2e-ENERGY RMS[dD(SAO)] TOL
- 170 -962.59156787514 -3178.3357265 1266.3201749 0.558D-05 0.187D-11
- Norm of current diis error: 0.11889E-01
- max. resid. norm for Fia-block= 1.349D-03 for orbital 46a
- max. resid. fock norm = 1.353D-03 for orbital 46a
- irrep a : virtual orbitals shifted by 0.06380
- mo-orthogonalization: Cholesky decomposition
- Delta Eig. = 0.0064750511 eV
- current damping : 0.100
- ITERATION ENERGY 1e-ENERGY 2e-ENERGY RMS[dD(SAO)] TOL
- 171 -962.59160763227 -3178.3368458 1266.3212544 0.543D-05 0.125D-11
- Norm of current diis error: 0.11922E-01
- max. resid. norm for Fia-block= 1.374D-03 for orbital 46a
- max. resid. fock norm = 1.378D-03 for orbital 46a
- irrep a : virtual orbitals shifted by 0.06373
- Delta Eig. = 0.0058804282 eV
- current damping : 0.100
- ITERATION ENERGY 1e-ENERGY 2e-ENERGY RMS[dD(SAO)] TOL
- 172 -962.59164850763 -3178.3375375 1266.3219053 0.559D-05 0.101D-11
- Norm of current diis error: 0.11973E-01
- max. resid. norm for Fia-block= 1.333D-03 for orbital 46a
- max. resid. fock norm = 1.337D-03 for orbital 46a
- irrep a : virtual orbitals shifted by 0.06380
- Delta Eig. = 0.0061482918 eV
- current damping : 0.100
- ITERATION ENERGY 1e-ENERGY 2e-ENERGY RMS[dD(SAO)] TOL
- 173 -962.59168870164 -3178.3386490 1266.3229766 0.545D-05 0.856D-12
- Norm of current diis error: 0.12008E-01
- max. resid. norm for Fia-block= 1.355D-03 for orbital 46a
- max. resid. fock norm = 1.359D-03 for orbital 46a
- irrep a : virtual orbitals shifted by 0.06374
- Delta Eig. = 0.0058131972 eV
- current damping : 0.100
- ITERATION ENERGY 1e-ENERGY 2e-ENERGY RMS[dD(SAO)] TOL
- 174 -962.59172998822 -3178.3393669 1266.3236532 0.561D-05 0.760D-12
- Norm of current diis error: 0.12060E-01
- max. resid. norm for Fia-block= 1.317D-03 for orbital 46a
- max. resid. fock norm = 1.321D-03 for orbital 46a
- irrep a : virtual orbitals shifted by 0.06380
- Delta Eig. = 0.0058224393 eV
- current damping : 0.100
- ITERATION ENERGY 1e-ENERGY 2e-ENERGY RMS[dD(SAO)] TOL
- 175 -962.59177064966 -3178.3404711 1266.3247167 0.548D-05 0.680D-12
- Norm of current diis error: 0.12097E-01
- max. resid. norm for Fia-block= 1.337D-03 for orbital 46a
- max. resid. fock norm = 1.341D-03 for orbital 46a
- irrep a : virtual orbitals shifted by 0.06374
- mo-orthogonalization: Cholesky decomposition
- Delta Eig. = 0.0057475824 eV
- current damping : 0.100
- ITERATION ENERGY 1e-ENERGY 2e-ENERGY RMS[dD(SAO)] TOL
- 176 -962.59181237340 -3178.3412152 1266.3254191 0.563D-05 0.617D-12
- Norm of current diis error: 0.12150E-01
- max. resid. norm for Fia-block= 1.301D-03 for orbital 46a
- max. resid. fock norm = 1.305D-03 for orbital 46a
- irrep a : virtual orbitals shifted by 0.06380
- Delta Eig. = 0.0054998063 eV
- current damping : 0.100
- ITERATION ENERGY 1e-ENERGY 2e-ENERGY RMS[dD(SAO)] TOL
- 177 -962.59185353083 -3178.3423127 1266.3264755 0.551D-05 0.558D-12
- Norm of current diis error: 0.12190E-01
- max. resid. norm for Fia-block= 1.320D-03 for orbital 46a
- max. resid. fock norm = 1.324D-03 for orbital 46a
- irrep a : virtual orbitals shifted by 0.06375
- Delta Eig. = 0.0056837326 eV
- current damping : 0.100
- ITERATION ENERGY 1e-ENERGY 2e-ENERGY RMS[dD(SAO)] TOL
- 178 -962.59189571779 -3178.3430830 1266.3272035 0.565D-05 0.510D-12
- Norm of current diis error: 0.12244E-01
- max. resid. norm for Fia-block= 1.286D-03 for orbital 46a
- max. resid. fock norm = 1.290D-03 for orbital 46a
- irrep a : virtual orbitals shifted by 0.06380
- Delta Eig. = 0.0053172071 eV
- current damping : 0.100
- ITERATION ENERGY 1e-ENERGY 2e-ENERGY RMS[dD(SAO)] TOL
- 179 -962.59193740069 -3178.3441744 1266.3282533 0.554D-05 0.467D-12
- Norm of current diis error: 0.12286E-01
- max. resid. norm for Fia-block= 1.303D-03 for orbital 46a
- max. resid. fock norm = 1.307D-03 for orbital 46a
- irrep a : virtual orbitals shifted by 0.06375
- Delta Eig. = 0.0056217968 eV
- current damping : 0.100
- ITERATION ENERGY 1e-ENERGY 2e-ENERGY RMS[dD(SAO)] TOL
- 180 -962.59198007979 -3178.3449707 1266.3290069 0.567D-05 0.431D-12
- Norm of current diis error: 0.12341E-01
- max. resid. norm for Fia-block= 1.272D-03 for orbital 46a
- max. resid. fock norm = 1.276D-03 for orbital 46a
- irrep a : virtual orbitals shifted by 0.06380
- mo-orthogonalization: Cholesky decomposition
- Delta Eig. = 0.0052868762 eV
- current damping : 0.100
- ITERATION ENERGY 1e-ENERGY 2e-ENERGY RMS[dD(SAO)] TOL
- 181 -962.59202232104 -3178.3460569 1266.3300509 0.557D-05 0.400D-12
- Norm of current diis error: 0.12385E-01
- max. resid. norm for Fia-block= 1.286D-03 for orbital 46a
- max. resid. fock norm = 1.290D-03 for orbital 46a
- irrep a : virtual orbitals shifted by 0.06376
- Delta Eig. = 0.0055810448 eV
- current damping : 0.100
- ITERATION ENERGY 1e-ENERGY 2e-ENERGY RMS[dD(SAO)] TOL
- 182 -962.59206552581 -3178.3468789 1266.3308297 0.570D-05 0.374D-12
- Norm of current diis error: 0.12442E-01
- max. resid. norm for Fia-block= 1.258D-03 for orbital 46a
- max. resid. fock norm = 1.262D-03 for orbital 46a
- irrep a : virtual orbitals shifted by 0.06380
- Delta Eig. = 0.0052901426 eV
- current damping : 0.100
- ITERATION ENERGY 1e-ENERGY 2e-ENERGY RMS[dD(SAO)] TOL
- 183 -962.59210826456 -3178.3479609 1266.3318689 0.561D-05 0.372D-12
- Norm of current diis error: 0.12488E-01
- max. resid. norm for Fia-block= 1.270D-03 for orbital 46a
- max. resid. fock norm = 1.274D-03 for orbital 46a
- irrep a : virtual orbitals shifted by 0.06376
- Delta Eig. = 0.0056934148 eV
- current damping : 0.100
- ITERATION ENERGY 1e-ENERGY 2e-ENERGY RMS[dD(SAO)] TOL
- 184 -962.59215192870 -3178.3488080 1266.3326724 0.572D-05 0.372D-12
- Norm of current diis error: 0.12546E-01
- max. resid. norm for Fia-block= 1.244D-03 for orbital 46a
- max. resid. fock norm = 1.248D-03 for orbital 46a
- irrep a : virtual orbitals shifted by 0.06380
- Delta Eig. = 0.0054349459 eV
- current damping : 0.100
- ITERATION ENERGY 1e-ENERGY 2e-ENERGY RMS[dD(SAO)] TOL
- 185 -962.59219530470 -3178.3498866 1266.3337076 0.564D-05 0.372D-12
- Norm of current diis error: 0.12595E-01
- max. resid. norm for Fia-block= 1.254D-03 for orbital 46a
- max. resid. fock norm = 1.258D-03 for orbital 46a
- irrep a : virtual orbitals shifted by 0.06377
- mo-orthogonalization: Cholesky decomposition
- Delta Eig. = 0.0058090473 eV
- current damping : 0.100
- ITERATION ENERGY 1e-ENERGY 2e-ENERGY RMS[dD(SAO)] TOL
- 186 -962.59223953431 -3178.3507587 1266.3345355 0.575D-05 0.372D-12
- Norm of current diis error: 0.12654E-01
- max. resid. norm for Fia-block= 1.231D-03 for orbital 46a
- max. resid. fock norm = 1.234D-03 for orbital 46a
- irrep a : virtual orbitals shifted by 0.06380
- Delta Eig. = 0.0055825854 eV
- current damping : 0.100
- ITERATION ENERGY 1e-ENERGY 2e-ENERGY RMS[dD(SAO)] TOL
- 187 -962.59228360019 -3178.3518352 1266.3355679 0.568D-05 0.372D-12
- Norm of current diis error: 0.12704E-01
- max. resid. norm for Fia-block= 1.239D-03 for orbital 46a
- max. resid. fock norm = 1.243D-03 for orbital 46a
- irrep a : virtual orbitals shifted by 0.06377
- Delta Eig. = 0.0059281498 eV
- current damping : 0.100
- ITERATION ENERGY 1e-ENERGY 2e-ENERGY RMS[dD(SAO)] TOL
- 188 -962.59232874545 -3178.3527316 1266.3364191 0.578D-05 0.372D-12
- Norm of current diis error: 0.12765E-01
- max. resid. norm for Fia-block= 1.218D-03 for orbital 46a
- max. resid. fock norm = 1.221D-03 for orbital 46a
- irrep a : virtual orbitals shifted by 0.06380
- Delta Eig. = 0.0057331209 eV
- current damping : 0.100
- ITERATION ENERGY 1e-ENERGY 2e-ENERGY RMS[dD(SAO)] TOL
- 189 -962.59237351054 -3178.3538074 1266.3374502 0.572D-05 0.372D-12
- Norm of current diis error: 0.12817E-01
- max. resid. norm for Fia-block= 1.225D-03 for orbital 46a
- max. resid. fock norm = 1.229D-03 for orbital 46a
- irrep a : virtual orbitals shifted by 0.06378
- Delta Eig. = 0.0060510297 eV
- current damping : 0.100
- ITERATION ENERGY 1e-ENERGY 2e-ENERGY RMS[dD(SAO)] TOL
- 190 -962.59241903941 -3178.3547273 1266.3383245 0.581D-05 0.295D-11
- Norm of current diis error: 0.12879E-01
- max. resid. norm for Fia-block= 1.205D-03 for orbital 46a
- max. resid. fock norm = 1.209D-03 for orbital 46a
- irrep a : virtual orbitals shifted by 0.06380
- mo-orthogonalization: Cholesky decomposition
- Delta Eig. = 0.0058865699 eV
- current damping : 0.100
- ITERATION ENERGY 1e-ENERGY 2e-ENERGY RMS[dD(SAO)] TOL
- 191 -962.59246447926 -3178.3558033 1266.3393551 0.576D-05 0.187D-11
- Norm of current diis error: 0.12934E-01
- max. resid. norm for Fia-block= 1.211D-03 for orbital 46a
- max. resid. fock norm = 1.214D-03 for orbital 46a
- irrep a : virtual orbitals shifted by 0.06378
- Delta Eig. = 0.0061781240 eV
- current damping : 0.100
- ITERATION ENERGY 1e-ENERGY 2e-ENERGY RMS[dD(SAO)] TOL
- 192 -962.59251068866 -3178.3567461 1266.3402517 0.585D-05 0.124D-11
- Norm of current diis error: 0.12997E-01
- max. resid. norm for Fia-block= 1.193D-03 for orbital 46a
- max. resid. fock norm = 1.197D-03 for orbital 46a
- irrep a : virtual orbitals shifted by 0.06380
- Delta Eig. = 0.0060427552 eV
- current damping : 0.100
- ITERATION ENERGY 1e-ENERGY 2e-ENERGY RMS[dD(SAO)] TOL
- 193 -962.59255686156 -3178.3578239 1266.3412833 0.581D-05 0.997D-12
- Norm of current diis error: 0.13054E-01
- max. resid. norm for Fia-block= 1.197D-03 for orbital 46a
- max. resid. fock norm = 1.201D-03 for orbital 46a
- irrep a : virtual orbitals shifted by 0.06378
- Delta Eig. = 0.0063094072 eV
- current damping : 0.100
- ITERATION ENERGY 1e-ENERGY 2e-ENERGY RMS[dD(SAO)] TOL
- 194 -962.59260376978 -3178.3587889 1266.3422014 0.589D-05 0.844D-12
- Norm of current diis error: 0.13118E-01
- max. resid. norm for Fia-block= 1.181D-03 for orbital 46a
- max. resid. fock norm = 1.185D-03 for orbital 46a
- irrep a : virtual orbitals shifted by 0.06381
- Delta Eig. = 0.0062016474 eV
- current damping : 0.100
- ITERATION ENERGY 1e-ENERGY 2e-ENERGY RMS[dD(SAO)] TOL
- 195 -962.59265070551 -3178.3598697 1266.3432353 0.585D-05 0.747D-12
- Norm of current diis error: 0.13177E-01
- max. resid. norm for Fia-block= 1.184D-03 for orbital 46a
- max. resid. fock norm = 1.188D-03 for orbital 46a
- irrep a : virtual orbitals shifted by 0.06379
- mo-orthogonalization: Cholesky decomposition
- Delta Eig. = 0.0064452073 eV
- current damping : 0.100
- ITERATION ENERGY 1e-ENERGY 2e-ENERGY RMS[dD(SAO)] TOL
- 196 -962.59269834821 -3178.3608562 1266.3441741 0.592D-05 0.663D-12
- Norm of current diis error: 0.13242E-01
- max. resid. norm for Fia-block= 1.170D-03 for orbital 46a
- max. resid. fock norm = 1.174D-03 for orbital 46a
- irrep a : virtual orbitals shifted by 0.06381
- Delta Eig. = 0.0063632142 eV
- current damping : 0.100
- ITERATION ENERGY 1e-ENERGY 2e-ENERGY RMS[dD(SAO)] TOL
- 197 -962.59274608155 -3178.3619415 1266.3452117 0.590D-05 0.594D-12
- Norm of current diis error: 0.13303E-01
- max. resid. norm for Fia-block= 1.171D-03 for orbital 46a
- max. resid. fock norm = 1.175D-03 for orbital 46a
- irrep a : virtual orbitals shifted by 0.06379
- Delta Eig. = 0.0065856575 eV
- current damping : 0.100
- ITERATION ENERGY 1e-ENERGY 2e-ENERGY RMS[dD(SAO)] TOL
- 198 -962.59279449714 -3178.3629488 1266.3461705 0.597D-05 0.532D-12
- Norm of current diis error: 0.13370E-01
- max. resid. norm for Fia-block= 1.159D-03 for orbital 46a
- max. resid. fock norm = 1.163D-03 for orbital 46a
- irrep a : virtual orbitals shifted by 0.06381
- Delta Eig. = 0.0065275010 eV
- current damping : 0.100
- ITERATION ENERGY 1e-ENERGY 2e-ENERGY RMS[dD(SAO)] TOL
- 199 -962.59284306210 -3178.3640398 1266.3472131 0.595D-05 0.481D-12
- Norm of current diis error: 0.13433E-01
- max. resid. norm for Fia-block= 1.159D-03 for orbital 46a
- max. resid. fock norm = 1.163D-03 for orbital 46a
- irrep a : virtual orbitals shifted by 0.06380
- Delta Eig. = 0.0067308689 eV
- current damping : 0.100
- ITERATION ENERGY 1e-ENERGY 2e-ENERGY RMS[dD(SAO)] TOL
- 200 -962.59289228746 -3178.3650672 1266.3481912 0.601D-05 0.438D-12
- Norm of current diis error: 0.13501E-01
- max. resid. norm for Fia-block= 1.148D-03 for orbital 46a
- max. resid. fock norm = 1.152D-03 for orbital 46a
- irrep a : virtual orbitals shifted by 0.06381
- mo-orthogonalization: Cholesky decomposition
- convergence criteria cannot be satisfied within 200 iterations !
- *************************************************************************
- GFP-A-cat
- *************************************************************************
- ------------------------------------------
- | total energy = -962.59289228746 |
- ------------------------------------------
- : kinetic energy = 953.41979150923 :
- : potential energy = -1916.01268379669 :
- : virial theorem = 1.99047042540 :
- : wavefunction norm = 1.00000000000 :
- ..........................................
- ATTENTION : $energy will not be updated since
- this calculation did not converge (sob)
- A POSSIBLE REASON MAY BE THAT ...
- - THE GEOMETRY IS FAR FROM BEING REASONABLE
- irrep 77a 78a 79a 80a 81a
- eigenvalues H -0.38607 -0.36701 -0.34901 -0.31866 -0.30519
- eV -10.5055 -9.9869 -9.4970 -8.6712 -8.3046
- occupation 2.0000 2.0000 2.0000 2.0000 2.0000
- irrep 82a 83a 84a 85a 86a
- eigenvalues H -0.27229 -0.20713 -0.18350 -0.17302 -0.16641
- eV -7.4093 -5.6364 -4.9934 -4.7082 -4.5284
- ==============================================================================
- electrostatic moments
- ==============================================================================
- reference point for electrostatic moments: 0.00000 0.00000 0.00000
- nuc elec -> total
- ------------------------------------------------------------------------------
- charge
- ------------------------------------------------------------------------------
- 163.000000 -162.000000 1.000000
- ------------------------------------------------------------------------------
- dipole moment
- ------------------------------------------------------------------------------
- x -1914.565639 1896.204195 -18.361444
- y -64.836541 71.769588 6.933047
- z 1625.999715 -1613.049549 12.950166
- | dipole moment | = 23.5142 a.u. = 59.7671 debye
- ------------------------------------------------------------------------------
- quadrupole moment
- ------------------------------------------------------------------------------
- xx 43752.351639 -43596.928922 155.422717
- yy 5962.451165 -5984.964031 -22.512866
- zz 25202.224578 -25194.615519 7.609059
- xy -3944.318748 3886.487969 -57.830780
- xz -31526.523011 31358.145555 -168.377456
- yz 1042.440254 -1027.906404 14.533850
- 1/3 trace= 46.839637
- anisotropy= 350.611521
- ==============================================================================
- dscf profiling
- --------------------------------------------------------------------
- module cpu total (s) % wall total (s) %
- dscf.total 928.2 100.00 901.9 100.00
- dscf.prepare 2.9 0.31 3.0 0.33
- prepare.oneint 0.0 0.00 0.0 0.00
- prepare.moinput 0.1 0.01 0.1 0.01
- moinput_orthmos 0.7 0.08 0.7 0.08
- dscf.scf 925.2 99.68 898.9 99.67
- scf.pre 0.0 0.00 0.0 0.00
- scf.makedmat 16.8 1.81 21.4 2.37
- scf.shloop 370.8 39.95 595.7 66.06
- shloop_omp 369.6 39.82 594.5 65.92
- scf.symcar 2.1 0.22 2.1 0.23
- scf.makefock 6.6 0.71 11.1 1.23
- scf.newerg 0.2 0.02 0.2 0.02
- scf.newcnv 60.8 6.55 13.3 1.48
- scf.fdiag 190.6 20.54 38.3 4.25
- diag_tritrn 32.0 3.45 6.4 0.71
- diag_rdiag 103.7 11.17 20.8 2.31
- scf.modump 201.0 21.66 195.5 21.67
- ortho_all 31.4 3.39 11.3 1.26
- scf.post 0.8 0.09 1.0 0.11
- dscf.postscf 0.1 0.01 0.1 0.01
- ATTENTION: dscf did not converge!
- ------------------------------------------------------------------------
- total cpu-time : 15 minutes and 39 seconds
- total wall-time : 15 minutes and 14 seconds
- ------------------------------------------------------------------------
- **** dscf : all done ****
- 2020-06-30 19:36:31.255
- dscf ended normally
- rm: cannot remove `/var/spool/pbs/aux/1444145.ossachilles': Permission denied
- DIRECT SCF FAILED TO CONVERGE => jobex quits
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