diff --git a/output/H2/EOM-CCSD/h2_scan_step.com b/output/H2/EOM-CCSD/h2_scan_step.com new file mode 100644 index 0000000..fe9fb83 --- /dev/null +++ b/output/H2/EOM-CCSD/h2_scan_step.com @@ -0,0 +1,10 @@ +#P EOMCCSD(NStates=10,EnergyOnly,Singlets,Root=10) cc-pvqz 6D 10F guess=mix pop=full nosym scan + +h2 molecule + +0 1 +h +h 1 R + +R 0.5 70 0.05 + diff --git a/output/H2/EOM-CCSD/h2_scan_step.log b/output/H2/EOM-CCSD/h2_scan_step.log new file mode 100644 index 0000000..0a7d7ac --- /dev/null +++ b/output/H2/EOM-CCSD/h2_scan_step.log @@ -0,0 +1,122576 @@ + Entering Gaussian System, Link 0=g09 + Input=h2_scan_step.com + Output=h2_scan_step.log + Initial command: + /share/apps/gaussian/g09d01/nehalem/g09/l1.exe "./Gau-33079.inp" -scrdir="./" + Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 33080. + + Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, + Gaussian, Inc. All Rights Reserved. + + This is part of the Gaussian(R) 09 program. It is based on + the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), + the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), + the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), + the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), + the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), + the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), + the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon + University), and the Gaussian 82(TM) system (copyright 1983, + Carnegie Mellon University). Gaussian is a federally registered + trademark of Gaussian, Inc. + + This software contains proprietary and confidential information, + including trade secrets, belonging to Gaussian, Inc. + + This software is provided under written license and may be + used, copied, transmitted, or stored only in accord with that + written license. + + The following legend is applicable only to US Government + contracts under FAR: + + RESTRICTED RIGHTS LEGEND + + Use, reproduction and disclosure by the US Government is + subject to restrictions as set forth in subparagraphs (a) + and (c) of the Commercial Computer Software - Restricted + Rights clause in FAR 52.227-19. + + Gaussian, Inc. + 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 + + + --------------------------------------------------------------- + Warning -- This program may not be used in any manner that + competes with the business of Gaussian, Inc. or will provide + assistance to any competitor of Gaussian, Inc. The licensee + of this program is prohibited from giving any competitor of + Gaussian, Inc. access to this program. By using this program, + the user acknowledges that Gaussian, Inc. is engaged in the + business of creating and licensing software in the field of + computational chemistry and represents and warrants to the + licensee that it is not a competitor of Gaussian, Inc. and that + it will not use this program in any manner prohibited above. + --------------------------------------------------------------- + + + Cite this work as: + Gaussian 09, Revision D.01, + M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, + M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, + G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, + A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, + M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, + Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., + J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, + K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, + K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, + M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, + V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, + O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, + R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, + P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, + O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, + and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. + + ****************************************** + Gaussian 09: ES64L-G09RevD.01 24-Apr-2013 + 4-Dec-2020 + ****************************************** + ---------------------------------------------------------------------- + #P EOMCCSD(NStates=10,EnergyOnly,Singlets,Root=10) cc-pvqz 6D 10F gues + s=mix pop=full nosym scan + ---------------------------------------------------------------------- + 1/38=1,60=1/1,8; + 2/12=2,15=1,17=6,18=5,29=3,40=1/2; + 3/5=16,6=2,8=22,11=9,16=1,25=1,30=1/1,2,8,3; + 4/13=-1/1; + 5/5=2,38=5/2; + 8/6=1,10=1,68=11,107=10,108=10/1; + 9/8=10,41=10,42=1,48=1,68=11/14; + 8/6=4,9=120000,10=1,68=11,107=10,108=10/1,4; + 9/5=7,41=10,68=11/13; + 6/7=3,18=1/1; + 1/60=1/8(1); + 99/9=1/99; + 2/15=1,29=3/2; + 3/5=16,6=2,8=22,11=9,16=1,25=1,30=1/1,2,8,3; + 4/5=5,16=3,69=1/1; + 5/5=2,38=5/2; + 8/6=1,10=1,24=1,68=11,107=10,108=10/1; + 9/8=10,41=10,42=1,48=1,49=4,68=11/14; + 8/6=4,9=120000,10=1,24=1,68=11,107=10,108=10/1,4; + 9/5=7,41=10,68=11/13; + 1/60=1/8(-8); + 99/9=1/99; + Leave Link 1 at Fri Dec 4 12:10:47 2020, MaxMem= 0 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe) + ----------- + h2 molecule + ----------- + Symbolic Z-matrix: + Charge = 0 Multiplicity = 1 + h + h 1 R + Variables: + R 0.5 Scan 70 0.05 + + NAtoms= 2 NQM= 2 NQMF= 0 NMMI= 0 NMMIF= 0 + NMic= 0 NMicF= 0. + Isotopes and Nuclear Properties: + (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM) + in nuclear magnetons) + + Atom 1 2 + IAtWgt= 1 1 + AtmWgt= 1.0078250 1.0078250 + NucSpn= 1 1 + AtZEff= 0.0000000 0.0000000 + NQMom= 0.0000000 0.0000000 + NMagM= 2.7928460 2.7928460 + AtZNuc= 1.0000000 1.0000000 + Leave Link 101 at Fri Dec 4 12:10:48 2020, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l108.exe) + Scan the potential surface. + Variable Value No. Steps Step-Size + -------- ----------- --------- --------- + 1 0.500000 70 0.0500 + A total of 71 points will be computed. + Leave Link 108 at Fri Dec 4 12:10:48 2020, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe) + --------------------------------------------------------------------------------------------------- + Z-MATRIX (ANGSTROMS AND DEGREES) + CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J + --------------------------------------------------------------------------------------------------- + 1 1 H + 2 2 H 1 0.500000( 1) + --------------------------------------------------------------------------------------------------- + Z-Matrix orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 0.000000 0.000000 0.500000 + --------------------------------------------------------------------- + Symmetry turned off by external request. + Stoichiometry H2 + Framework group D*H[C*(H.H)] + Deg. of freedom 1 + Full point group D*H NOp 8 + Rotational constants (GHZ): 0.0000000 4011.6408023 4011.6408023 + Leave Link 202 at Fri Dec 4 12:10:48 2020, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) + Standard basis: CC-pVQZ (6D, 10F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + 70 basis functions, 74 primitive gaussians, 70 cartesian basis functions + 1 alpha electrons 1 beta electrons + nuclear repulsion energy 1.0583544172 Hartrees. + IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 + IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 + NAtoms= 2 NActive= 2 NUniq= 2 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 1 integral format. + Two-electron integral symmetry is turned off. + Leave Link 301 at Fri Dec 4 12:10:48 2020, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + NBasis= 70 RedAO= T EigKep= 8.37D-06 NBF= 70 + NBsUse= 70 1.00D-06 EigRej= -1.00D+00 NBFU= 70 + Leave Link 302 at Fri Dec 4 12:10:49 2020, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l308.exe) + Leave Link 308 at Fri Dec 4 12:10:49 2020, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Fri Dec 4 12:10:49 2020, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) + ExpMin= 8.99D-02 ExpMax= 8.26D+01 ExpMxC= 8.26D+01 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 + Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Harris En= -1.13234472038987 + JPrj=0 DoOrth=F DoCkMO=T. + Mixing orbitals, IMix= 1 IMixAn= 0 NRI=1 NE= 1 Coef= 7.07106781D-01 7.07106781D-01 + Leave Link 401 at Fri Dec 4 12:10:49 2020, MaxMem= 33554432 cpu: 0.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe) + Closed shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + Two-electron integral symmetry not used. + Keep R1 ints in memory in canonical form, NReq=5071947. + IVT= 34094 IEndB= 34094 NGot= 33554432 MDV= 30431484 + LenX= 30431484 LenY= 30426143 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 2485 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + + Cycle 1 Pass 1 IDiag 1: + E=-0.394357346194801 + DIIS: error= 1.04D-01 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin=-0.394357346194801 IErMin= 1 ErrMin= 1.04D-01 + ErrMax= 1.04D-01 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.34D-01 BMatP= 1.34D-01 + IDIUse=3 WtCom= 0.00D+00 WtEn= 1.00D+00 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.253 Goal= None Shift= 0.000 + GapD= 0.253 DampG=1.000 DampE=0.250 DampFc=0.2500 IDamp=-1. + Damping current iteration by 2.50D-01 + RMSDP=2.21D-01 MaxDP=5.77D+00 OVMax= 5.78D-01 + + Cycle 2 Pass 1 IDiag 1: + E=-0.529756972589496 Delta-E= -0.135399626395 Rises=F Damp=T + DIIS: error= 8.74D-02 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin=-0.529756972589496 IErMin= 2 ErrMin= 8.74D-02 + ErrMax= 8.74D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.51D-02 BMatP= 1.34D-01 + IDIUse=3 WtCom= 1.26D-01 WtEn= 8.74D-01 + Coeff-Com: -0.334D+01 0.434D+01 + Coeff-En: 0.000D+00 0.100D+01 + Coeff: -0.419D+00 0.142D+01 + Gap= 0.771 Goal= None Shift= 0.000 + RMSDP=1.68D-01 MaxDP=4.45D+00 DE=-1.35D-01 OVMax= 5.03D-02 + + Cycle 3 Pass 1 IDiag 1: + E= -1.04098564444806 Delta-E= -0.511228671859 Rises=F Damp=F + DIIS: error= 2.37D-02 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -1.04098564444806 IErMin= 3 ErrMin= 2.37D-02 + ErrMax= 2.37D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.10D-03 BMatP= 8.51D-02 + IDIUse=3 WtCom= 7.63D-01 WtEn= 2.37D-01 + Coeff-Com: 0.367D+00-0.722D+00 0.136D+01 + Coeff-En: 0.000D+00 0.000D+00 0.100D+01 + Coeff: 0.280D+00-0.551D+00 0.127D+01 + Gap= 0.832 Goal= None Shift= 0.000 + RMSDP=6.05D-03 MaxDP=1.68D-01 DE=-5.11D-01 OVMax= 1.13D-01 + + Cycle 4 Pass 1 IDiag 1: + E= -1.06414948961567 Delta-E= -0.023163845168 Rises=F Damp=F + DIIS: error= 4.78D-03 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -1.06414948961567 IErMin= 4 ErrMin= 4.78D-03 + ErrMax= 4.78D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.10D-04 BMatP= 9.10D-03 + IDIUse=3 WtCom= 9.52D-01 WtEn= 4.78D-02 + Coeff-Com: -0.707D-01 0.580D-01-0.406D-01 0.105D+01 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.673D-01 0.552D-01-0.387D-01 0.105D+01 + Gap= 0.850 Goal= None Shift= 0.000 + RMSDP=7.43D-04 MaxDP=1.39D-02 DE=-2.32D-02 OVMax= 1.89D-02 + + Cycle 5 Pass 1 IDiag 1: + E= -1.06469630296454 Delta-E= -0.000546813349 Rises=F Damp=F + DIIS: error= 7.51D-04 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -1.06469630296454 IErMin= 5 ErrMin= 7.51D-04 + ErrMax= 7.51D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.75D-06 BMatP= 2.10D-04 + IDIUse=3 WtCom= 9.92D-01 WtEn= 7.51D-03 + Coeff-Com: 0.350D-02-0.618D-02 0.400D-01-0.307D+00 0.127D+01 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: 0.347D-02-0.614D-02 0.397D-01-0.305D+00 0.127D+01 + Gap= 0.847 Goal= None Shift= 0.000 + RMSDP=1.29D-04 MaxDP=4.63D-03 DE=-5.47D-04 OVMax= 2.08D-03 + + Cycle 6 Pass 1 IDiag 1: + E= -1.06470594445698 Delta-E= -0.000009641492 Rises=F Damp=F + DIIS: error= 2.64D-05 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -1.06470594445698 IErMin= 6 ErrMin= 2.64D-05 + ErrMax= 2.64D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.17D-08 BMatP= 7.75D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.843D-04 0.176D-03-0.496D-02 0.375D-01-0.168D+00 0.114D+01 + Coeff: -0.843D-04 0.176D-03-0.496D-02 0.375D-01-0.168D+00 0.114D+01 + Gap= 0.847 Goal= None Shift= 0.000 + RMSDP=1.31D-05 MaxDP=4.95D-04 DE=-9.64D-06 OVMax= 1.14D-04 + + Cycle 7 Pass 1 IDiag 1: + E= -1.06470596478501 Delta-E= -0.000000020328 Rises=F Damp=F + DIIS: error= 3.36D-06 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -1.06470596478501 IErMin= 7 ErrMin= 3.36D-06 + ErrMax= 3.36D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.32D-10 BMatP= 1.17D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.556D-04-0.725D-04 0.370D-03-0.180D-02 0.769D-02-0.107D+00 + Coeff-Com: 0.110D+01 + Coeff: 0.556D-04-0.725D-04 0.370D-03-0.180D-02 0.769D-02-0.107D+00 + Coeff: 0.110D+01 + Gap= 0.847 Goal= None Shift= 0.000 + RMSDP=1.39D-06 MaxDP=4.64D-05 DE=-2.03D-08 OVMax= 1.31D-05 + + Cycle 8 Pass 1 IDiag 1: + E= -1.06470596505147 Delta-E= -0.000000000266 Rises=F Damp=F + DIIS: error= 4.53D-07 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -1.06470596505147 IErMin= 8 ErrMin= 4.53D-07 + ErrMax= 4.53D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.36D-12 BMatP= 1.32D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.286D-06 0.844D-06-0.796D-05-0.139D-03 0.839D-03 0.340D-02 + Coeff-Com: -0.138D+00 0.113D+01 + Coeff: -0.286D-06 0.844D-06-0.796D-05-0.139D-03 0.839D-03 0.340D-02 + Coeff: -0.138D+00 0.113D+01 + Gap= 0.847 Goal= None Shift= 0.000 + RMSDP=4.48D-08 MaxDP=1.66D-06 DE=-2.66D-10 OVMax= 7.58D-07 + + Cycle 9 Pass 1 IDiag 1: + E= -1.06470596505308 Delta-E= -0.000000000002 Rises=F Damp=F + DIIS: error= 1.37D-08 at cycle 9 NSaved= 9. + NSaved= 9 IEnMin= 9 EnMin= -1.06470596505308 IErMin= 9 ErrMin= 1.37D-08 + ErrMax= 1.37D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.75D-15 BMatP= 1.36D-12 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.170D-06 0.168D-06-0.341D-06 0.313D-04-0.175D-03 0.445D-05 + Coeff-Com: 0.167D-01-0.195D+00 0.118D+01 + Coeff: -0.170D-06 0.168D-06-0.341D-06 0.313D-04-0.175D-03 0.445D-05 + Coeff: 0.167D-01-0.195D+00 0.118D+01 + Gap= 0.847 Goal= None Shift= 0.000 + RMSDP=2.98D-09 MaxDP=1.16D-07 DE=-1.61D-12 OVMax= 5.59D-08 + + SCF Done: E(RHF) = -1.06470596505 A.U. after 9 cycles + NFock= 9 Conv=0.30D-08 -V/T= 1.7312 + KE= 1.456044702016D+00 PE=-4.337904864074D+00 EE= 7.587997798244D-01 + Leave Link 502 at Fri Dec 4 12:10:50 2020, MaxMem= 33554432 cpu: 0.3 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) + Range of M.O.s used for correlation: 1 70 + NBasis= 70 NAE= 1 NBE= 1 NFC= 0 NFV= 0 + NROrb= 70 NOA= 1 NOB= 1 NVA= 69 NVB= 69 + + **** Warning!!: The largest alpha MO coefficient is 0.12746091D+03 + + Leave Link 801 at Fri Dec 4 12:10:50 2020, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l914.exe) + RHF ground state + MDV= 33554432 DFT=F DoStab=F Mixed=F DoRPA=F DoScal=F NonHer=F + Keep R1, R2, and R3 ints in memory in canonical form, NReq=11207707. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 2485 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Making orbital integer symmetry assigments: + 40 initial guesses have been made. + Convergence on wavefunction: 0.001000000000000 + Davidson Disk Diagonalization: ConvIn= 1.00D-03 SkipCon=T Conv= 1.00D-03. + Max sub-space: 200 roots to seek: 40 dimension of matrix: 138 + Iteration 1 Dimension 40 NMult 0 NNew 40 + CISAX will form 40 AO SS matrices at one time. + NMat= 40 NSing= 40 JSym2X= 0. + New state 3 was old state 4 + New state 4 was old state 3 + New state 6 was old state 7 + New state 7 was old state 8 + New state 8 was old state 6 + Excitation Energies [eV] at current iteration: + Root 1 : 15.941808674894710 + Root 2 : 17.398377497835570 + Root 3 : 22.082794045899850 + Root 4 : 22.082794045899950 + Root 5 : 25.596471150366880 + Root 6 : 30.440074313790200 + Root 7 : 30.440074313790230 + Root 8 : 30.588126343585280 + Root 9 : 36.501390749443360 + Root 10 : 38.946977560955790 + Root 11 : 49.681389844467700 + Root 12 : 53.593207430780250 + Root 13 : 53.593207430780820 + Root 14 : 59.334272694513700 + Root 15 : 59.334272694513740 + Root 16 : 65.568586807134310 + Root 17 : 66.910003290039750 + Root 18 : 66.910003290040490 + Root 19 : 75.180119773767910 + Root 20 : 75.180119773768310 + Root 21 : 76.638398204980060 + Root 22 : 76.638398204980220 + Root 23 : 82.229311815943180 + Root 24 : 82.727713278922510 + Root 25 : 95.290274041108020 + Root 26 : 108.018778514436700 + Root 27 : 109.968943344741000 + Root 28 : 109.968943344766900 + Root 29 : 117.895486620962500 + Root 30 : 117.895486620967500 + Root 31 : 143.319797827896900 + Root 32 : 156.993537551570200 + Root 33 : 158.430305807089100 + Root 34 : 158.430305807089200 + Root 35 : 161.145522355578200 + Root 36 : 161.145522355664300 + Root 37 : 188.468597967076100 + Root 38 : 188.468597967076500 + Root 39 : 189.519812605684900 + Root 40 : 189.519812605685300 + Iteration 2 Dimension 67 NMult 40 NNew 27 + CISAX will form 27 AO SS matrices at one time. + NMat= 27 NSing= 27 JSym2X= 0. + Root 1 has converged. + Root 2 has converged. + Root 3 not converged, maximum delta is 0.049078082505400 + Root 4 not converged, maximum delta is 0.049078082505399 + Root 5 not converged, maximum delta is 0.001287687922395 + Root 6 not converged, maximum delta is 0.368721277535526 + Root 7 not converged, maximum delta is 0.368721277535525 + Root 8 has converged. + Root 9 not converged, maximum delta is 0.001746331707490 + Root 10 has converged. + Excitation Energies [eV] at current iteration: + Root 1 : 15.941705395784520 Change is -0.000103279110189 + Root 2 : 17.397919317373110 Change is -0.000458180462457 + Root 3 : 22.082548236296700 Change is -0.000245809603146 + Root 4 : 22.082548236296810 Change is -0.000245809603140 + Root 5 : 25.595845388466930 Change is -0.000625761899951 + Root 6 : 30.440041446913580 Change is -0.000032866876617 + Root 7 : 30.440041446913960 Change is -0.000032866876272 + Root 8 : 30.587965503019470 Change is -0.000160840565811 + Root 9 : 36.499437262537240 Change is -0.001953486906118 + Root 10 : 38.946697736364860 Change is -0.000279824590930 + Root 11 : 49.678733058551220 Change is -0.002656785916483 + Root 12 : 53.591491660127170 Change is -0.001715770653090 + Root 13 : 53.591491660127580 Change is -0.001715770653247 + Root 14 : 59.333339927235630 Change is -0.000932767278104 + Root 15 : 59.333339927235730 Change is -0.000932767277972 + Root 16 : 65.567360771586170 Change is -0.001226035548146 + Root 17 : 66.909649839398510 Change is -0.000353450641240 + Root 18 : 66.909649839399340 Change is -0.000353450641167 + Root 19 : 75.180020785509020 Change is -0.000098988258897 + Root 20 : 75.180020785509290 Change is -0.000098988259030 + Root 21 : 76.637490990598560 Change is -0.000907214381506 + Root 22 : 76.637490990598660 Change is -0.000907214381554 + Root 23 : 82.228985247702580 Change is -0.000326568240605 + Root 24 : 82.719491898961850 Change is -0.008221379960664 + Root 25 : 95.278191948133060 Change is -0.012082092974962 + Root 26 : 108.016378729364300 Change is -0.002399785072363 + Root 27 : 109.967254692861500 Change is -0.001688651879441 + Root 28 : 109.967254692887300 Change is -0.001688651879610 + Root 29 : 117.887603786480900 Change is -0.007882834481686 + Root 30 : 117.887603786485600 Change is -0.007882834481879 + Root 31 : 143.312509395059300 Change is -0.007288432837629 + Root 32 : 156.990413535972400 Change is -0.003124015597758 + Root 33 : 158.430305807089000 Change is -0.000000000000242 + Root 34 : 158.430305807089100 Change is 0.000000000000024 + Root 35 : 161.142693620383700 Change is -0.002828735194495 + Root 36 : 161.142693620470200 Change is -0.002828735194108 + Root 37 : 188.462235246192300 Change is -0.006362720883825 + Root 38 : 188.462235246192600 Change is -0.006362720883801 + Root 39 : 189.519072263231500 Change is -0.000740342453479 + Root 40 : 189.519072263231800 Change is -0.000740342453479 + Convergence achieved on expansion vectors. + *********************************************************************** + Excited states from singles matrix: + *********************************************************************** + + 1PDM for each excited state written to RWF 633 + Ground to excited state transition densities written to RWF 633 + Ground to excited state transition electric dipole moments (Au): + state X Y Z Dip. S. Osc. + 1 0.0000 0.0000 0.9373 0.8786 0.3432 + 2 0.0000 0.0000 0.0000 0.0000 0.0000 + 3 0.7838 -0.7225 0.0000 1.1364 0.6148 + 4 0.7225 0.7838 0.0000 1.1364 0.6148 + 5 0.0000 0.0000 0.7036 0.4950 0.3104 + 6 0.0000 0.0000 0.0000 0.0000 0.0000 + 7 0.0000 0.0000 0.0000 0.0000 0.0000 + 8 0.0000 0.0000 0.0000 0.0000 0.0000 + 9 0.0000 0.0000 0.0000 0.0000 0.0000 + 10 0.0000 0.0000 -0.1601 0.0256 0.0244 + Ground to excited state transition velocity dipole moments (Au): + state X Y Z Dip. S. Osc. + 1 0.0000 0.0000 -0.4874 0.2375 0.2703 + 2 0.0000 0.0000 0.0000 0.0000 0.0000 + 3 -0.5451 0.5024 0.0000 0.5496 0.4515 + 4 -0.5024 -0.5451 0.0000 0.5496 0.4515 + 5 0.0000 0.0000 -0.5710 0.3260 0.2311 + 6 0.0000 0.0000 0.0000 0.0000 0.0000 + 7 0.0000 0.0000 0.0000 0.0000 0.0000 + 8 0.0000 0.0000 0.0000 0.0000 0.0000 + 9 0.0000 0.0000 0.0000 0.0000 0.0000 + 10 0.0000 0.0000 0.1894 0.0359 0.0167 + Ground to excited state transition magnetic dipole moments (Au): + state X Y Z + 1 0.0000 0.0000 0.0000 + 2 0.0000 0.0000 0.0000 + 3 -0.2374 -0.2575 0.0000 + 4 0.2575 -0.2374 0.0000 + 5 0.0000 0.0000 0.0000 + 6 0.0489 0.0509 0.0000 + 7 0.0509 -0.0489 0.0000 + 8 0.0000 0.0000 0.0000 + 9 0.0000 0.0000 0.0000 + 10 0.0000 0.0000 0.0000 + Ground to excited state transition velocity quadrupole moments (Au): + state XX YY ZZ XY XZ YZ + 1 0.0000 0.0000 -0.4605 0.0000 0.0000 0.0000 + 2 -0.6164 -0.6164 -0.5644 0.0000 0.0000 0.0000 + 3 0.0000 0.0000 0.0000 0.0000 -0.2575 0.2374 + 4 0.0000 0.0000 0.0000 0.0000 -0.2374 -0.2575 + 5 0.0000 0.0000 -0.5395 0.0000 0.0000 0.0000 + 6 0.0000 0.0000 0.0000 0.0000 0.7760 -0.7464 + 7 0.0000 0.0000 0.0000 0.0000 -0.7464 -0.7760 + 8 0.3710 0.3710 -1.3983 0.0000 0.0000 0.0000 + 9 0.6781 0.6781 -0.0390 0.0000 0.0000 0.0000 + 10 0.0000 0.0000 0.1789 0.0000 0.0000 0.0000 + <0|del|b> * + <0|del|b> * + Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss) + state XX YY ZZ R(velocity) E-M Angle + 1 0.0000 0.0000 0.0000 0.0000 90.00 + 2 0.0000 0.0000 0.0000 0.0000 90.00 + 3 0.0000 0.0000 0.0000 0.0000 90.00 + 4 0.0000 0.0000 0.0000 0.0000 90.00 + 5 0.0000 0.0000 0.0000 0.0000 90.00 + 6 0.0000 0.0000 0.0000 0.0000 90.00 + 7 0.0000 0.0000 0.0000 0.0000 90.00 + 8 0.0000 0.0000 0.0000 0.0000 90.00 + 9 0.0000 0.0000 0.0000 0.0000 90.00 + 10 0.0000 0.0000 0.0000 0.0000 90.00 + 1/2[<0|r|b>* + (<0|rxdel|b>*)*] + Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss) + state XX YY ZZ R(length) + 1 0.0000 0.0000 0.0000 0.0000 + 2 0.0000 0.0000 0.0000 0.0000 + 3 131.5733 -131.5745 0.0000 -0.0004 + 4 -131.5745 131.5733 0.0000 -0.0004 + 5 0.0000 0.0000 0.0000 0.0000 + 6 0.0000 0.0000 0.0000 0.0000 + 7 0.0000 0.0000 0.0000 0.0000 + 8 0.0000 0.0000 0.0000 0.0000 + 9 0.0000 0.0000 0.0000 0.0000 + 10 0.0000 0.0000 0.0000 0.0000 + 1/2[<0|del|b>* + (<0|r|b>*)*] (Au) + state X Y Z Dip. S. Osc.(frdel) + 1 0.0000 0.0000 -0.4568 0.4568 0.3046 + 2 0.0000 0.0000 0.0000 0.0000 0.0000 + 3 -0.4273 -0.3630 0.0000 0.7903 0.5269 + 4 -0.3630 -0.4273 0.0000 0.7903 0.5269 + 5 0.0000 0.0000 -0.4017 0.4017 0.2678 + 6 0.0000 0.0000 0.0000 0.0000 0.0000 + 7 0.0000 0.0000 0.0000 0.0000 0.0000 + 8 0.0000 0.0000 0.0000 0.0000 0.0000 + 9 0.0000 0.0000 0.0000 0.0000 0.0000 + 10 0.0000 0.0000 -0.0303 0.0303 0.0202 + + Excitation energies and oscillator strengths: + + Excited state symmetry could not be determined. + Excited State 1: Singlet-?Sym 15.9417 eV 77.77 nm f=0.3432 =0.000 + 1 -> 2 0.70013 + + Excited state symmetry could not be determined. + Excited State 2: Singlet-?Sym 17.3979 eV 71.26 nm f=0.0000 =0.000 + 1 -> 3 0.70654 + + Excited state symmetry could not be determined. + Excited State 3: Singlet-?Sym 22.0825 eV 56.15 nm f=0.6148 =0.000 + 1 -> 4 0.61378 + 1 -> 5 -0.35060 + + Excited state symmetry could not be determined. + Excited State 4: Singlet-?Sym 22.0825 eV 56.15 nm f=0.6148 =0.000 + 1 -> 4 0.35060 + 1 -> 5 0.61378 + + Excited state symmetry could not be determined. + Excited State 5: Singlet-?Sym 25.5958 eV 48.44 nm f=0.3104 =0.000 + 1 -> 6 0.69911 + + Excited state symmetry could not be determined. + Excited State 6: Singlet-?Sym 30.4400 eV 40.73 nm f=0.0000 =0.000 + 1 -> 8 0.67730 + 1 -> 9 -0.20083 + + Excited state symmetry could not be determined. + Excited State 7: Singlet-?Sym 30.4400 eV 40.73 nm f=0.0000 =0.000 + 1 -> 8 0.20083 + 1 -> 9 0.67730 + + Excited state symmetry could not be determined. + Excited State 8: Singlet-?Sym 30.5880 eV 40.53 nm f=0.0000 =0.000 + 1 -> 7 0.69990 + + Excited state symmetry could not be determined. + Excited State 9: Singlet-?Sym 36.4994 eV 33.97 nm f=0.0000 =0.000 + 1 -> 10 0.70000 + + Excited state symmetry could not be determined. + Excited State 10: Singlet-?Sym 38.9467 eV 31.83 nm f=0.0244 =0.000 + 1 -> 11 0.70618 + This state for optimization and/or second-order correction. + Total Energy, E(CIS) = 0.366558903211 + Copying the excited state density for this state as the 1-particle RhoCI density. + SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 10 LETran= 190. + Leave Link 914 at Fri Dec 4 12:10:54 2020, MaxMem= 33554432 cpu: 0.7 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) + Windowed orbitals will be sorted by symmetry type. + Range of M.O.s used for correlation: 1 70 + NBasis= 70 NAE= 1 NBE= 1 NFC= 0 NFV= 0 + NROrb= 70 NOA= 1 NOB= 1 NVA= 69 NVB= 69 + + **** Warning!!: The largest alpha MO coefficient is 0.12746091D+03 + + Leave Link 801 at Fri Dec 4 12:10:54 2020, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe) + Closed-shell transformation, MDV= 33554432 ITran=4 ISComp=1. + Semi-Direct transformation. + ModeAB= 2 MOrb= 1 LenV= 33275767 + LASXX= 166635 LTotXX= 166635 LenRXX= 166635 + LTotAB= 173881 MaxLAS= 173950 LenRXY= 173950 + NonZer= 333270 LenScr= 917504 LnRSAI= 0 + LnScr1= 0 LExtra= 0 Total= 1258089 + MaxDsk= -1 SrtSym= F ITran= 4 + DoSDTr: NPSUse= 1 + JobTyp=0 Pass 1: I= 1 to 1. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Complete sort for second half transformation. + Second half transformation complete. + Spin components of T(2) and E(2): + alpha-alpha T2 = 0.0000000000D+00 E2= 0.0000000000D+00 + alpha-beta T2 = 0.8000233223D-02 E2= -0.3291210694D-01 + beta-beta T2 = 0.0000000000D+00 E2= 0.0000000000D+00 + ANorm= 0.1003992148D+01 + E2 = -0.3291210694D-01 EUMP2 = -0.10976180719900D+01 + Leave Link 804 at Fri Dec 4 12:10:54 2020, MaxMem= 33554432 cpu: 0.3 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe) + CIDS: MDV= 33554432. + IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0 + Using DD3R+UMP44R for 1st iteration, S=T. + Using DD4RQ for 2nd and later iterations. + Keep R2 and R3 ints in memory in canonical form, NReq=8119048. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 2485 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Coupled Cluster theory with single and double substitutions + =========================================================== + Iterations= 50 Convergence= 0.100D-07 + Iteration Nr. 1 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + MP4(R+Q)= 0.26330453D-03 + Maximum subspace dimension= 5 + Norm of the A-vectors is 1.8915410D-02 conv= 1.00D-06. + RLE energy= -0.0377167817 + E3= -0.44570322D-02 EUMP3= -0.11020751042D+01 + E4(DQ)= -0.10206276D-02 UMP4(DQ)= -0.11030957318D+01 + E4(SDQ)= -0.10493315D-02 UMP4(SDQ)= -0.11031244357D+01 + VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: + DE(Corr)= -0.37104723E-01 E(Corr)= -1.1018106877 + NORM(A)= 0.10058027D+01 + Iteration Nr. 2 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Norm of the A-vectors is 3.6338003D-03 conv= 1.00D-06. + RLE energy= -0.0387286070 + DE(Corr)= -0.38456018E-01 E(CORR)= -1.1031619826 Delta=-1.35D-03 + NORM(A)= 0.10062468D+01 + Iteration Nr. 3 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Norm of the A-vectors is 4.4688773D-04 conv= 1.00D-06. + RLE energy= -0.0387373788 + DE(Corr)= -0.38725811E-01 E(CORR)= -1.1034317760 Delta=-2.70D-04 + NORM(A)= 0.10062678D+01 + Iteration Nr. 4 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Norm of the A-vectors is 7.6375142D-05 conv= 1.00D-06. + RLE energy= -0.0387394778 + DE(Corr)= -0.38738562E-01 E(CORR)= -1.1034445274 Delta=-1.28D-05 + NORM(A)= 0.10062706D+01 + Iteration Nr. 5 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Norm of the A-vectors is 7.9384539D-06 conv= 1.00D-06. + RLE energy= -0.0387392060 + DE(Corr)= -0.38739258E-01 E(CORR)= -1.1034452233 Delta=-6.96D-07 + NORM(A)= 0.10062706D+01 + Iteration Nr. 6 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Norm of the A-vectors is 1.0819671D-06 conv= 1.00D-06. + RLE energy= -0.0387392188 + DE(Corr)= -0.38739210E-01 E(CORR)= -1.1034451753 Delta= 4.80D-08 + NORM(A)= 0.10062706D+01 + Iteration Nr. 7 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Norm of the A-vectors is 1.7807152D-07 conv= 1.00D-06. + RLE energy= -0.0387392118 + DE(Corr)= -0.38739212E-01 E(CORR)= -1.1034451767 Delta=-1.41D-09 + NORM(A)= 0.10062706D+01 + CI/CC converged in 7 iterations to DelEn=-1.41D-09 Conv= 1.00D-08 ErrA1= 1.78D-07 Conv= 1.00D-06 + Largest amplitude= 3.35D-02 + + Z-AMPLITUDE ITERATIONS + + + ====================================== + + EOM-CCSD + + ====================================== + + Processing Closed Shell Singlets + + ***************************************************** + Starting Irrep 1 + Dimension of the space: + Singles AA= 69, Singles BB= 69, Doubles AA= 0, + Doubles AB= 4761, Doubles BB= 0, Total= 4830 + EnOnly = T DoTwo = F, DoSame = F, DoRgt = T, DoLft = F, DoTrip = F, + MSek = 10, InMSek = 10, MConv = 10, MaxMI = 200, Conv = 1.00D-05 + + Right Eigenvector. + + Vector Nr. 1 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 2 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 3 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 4 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 5 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 6 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 7 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 8 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 9 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 10 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 10, NOld= 0, NNew= 10 + Right eigenvalues (eV) at iteration 1 + Root 1 = 16.978946683358 + Root 2 = 18.430913198552 + Root 3 = 23.116359806869 + Root 4 = 23.116359806869 + Root 5 = 26.638313200615 + Root 6 = 31.476507281794 + Root 7 = 31.476507281794 + Root 8 = 31.627150060353 + Root 9 = 37.537375976807 + Root 10 = 39.985240731053 + Right complex eigenvalues found among the MSek states: 4 + Norms of the Right Residuals + Root I= 1 Norm= 3.87D-01 Max= 1.22D-01 + Root I= 2 Norm= 4.05D-01 Max= 2.07D-01 + Root I= 3 Norm= 4.57D-01 Max= 1.25D-01 + Root I= 4 Norm= 4.57D-01 Max= 1.25D-01 + Root I= 5 Norm= 4.85D-01 Max= 1.15D-01 + Root I= 6 Norm= 3.93D-01 Max= 1.06D-01 + Root I= 7 Norm= 3.93D-01 Max= 1.06D-01 + Root I= 8 Norm= 4.16D-01 Max= 1.61D-01 + Root I= 9 Norm= 5.15D-01 Max= 1.87D-01 + Root I= 10 Norm= 3.80D-01 Max= 1.09D-01 + Root I= 11 Norm= 9.65D-01 Max= 6.69D-01 + Root I= 12 Norm= 9.65D-01 Max= 6.71D-01 + Root I= 13 Norm= 1.22D+00 Max= 9.55D-01 + Root I= 14 Norm= 1.22D+00 Max= 9.56D-01 + New vectors created: 14 + + Right Eigenvector. + + Vector Nr. 11 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 12 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 13 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 14 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 15 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 16 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 17 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 18 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 19 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 20 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 21 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 22 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 23 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 24 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 24, NOld= 10, NNew= 14 + Right eigenvalues (eV) at iteration 2 + Root 1 = 15.756618928453 + Root 2 = 17.177984876334 + Root 3 = 21.744293933398 + Root 4 = 21.744293933398 + Root 5 = 25.439143890973 + Root 6 = 30.082524756285 + Root 7 = 30.082524756285 + Root 8 = 30.204345231390 + Root 9 = 36.209416836363 + Root 10 = 38.792647021363 + Right complex eigenvalues found among the MSek states: 4 + Norms of the Right Residuals + Root I= 1 Norm= 1.02D-01 Max= 2.39D-02 + Root I= 2 Norm= 1.01D-01 Max= 2.85D-02 + Root I= 3 Norm= 1.25D-01 Max= 2.50D-02 + Root I= 4 Norm= 1.25D-01 Max= 2.51D-02 + Root I= 5 Norm= 1.17D-01 Max= 1.64D-02 + Root I= 6 Norm= 1.22D-01 Max= 1.90D-02 + Root I= 7 Norm= 1.22D-01 Max= 1.87D-02 + Root I= 8 Norm= 1.37D-01 Max= 3.20D-02 + Root I= 9 Norm= 1.27D-01 Max= 2.23D-02 + Root I= 10 Norm= 1.02D-01 Max= 2.25D-02 + Root I= 11 Norm= 9.24D-01 Max= 8.49D-01 + Root I= 12 Norm= 9.24D-01 Max= 7.40D-01 + Root I= 13 Norm= 1.12D+00 Max= 1.07D+00 + Root I= 14 Norm= 1.12D+00 Max= 1.05D+00 + New vectors created: 14 + + Right Eigenvector. + + Vector Nr. 25 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 26 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 27 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 28 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 29 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 30 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 31 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 32 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 33 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 34 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 35 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 36 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 37 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 38 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 38, NOld= 24, NNew= 14 + Right eigenvalues (eV) at iteration 3 + Root 1 = 15.704587409771 + Root 2 = 17.127277137905 + Root 3 = 21.690646753117 + Root 4 = 21.690646753117 + Root 5 = 25.388234366347 + Root 6 = 29.999600638957 + Root 7 = 29.999600638957 + Root 8 = 30.092761650178 + Root 9 = 36.127032340383 + Root 10 = 38.721840952024 + Right complex eigenvalues found among the MSek states: 4 + Norms of the Right Residuals + Root I= 1 Norm= 1.67D-02 Max= 3.16D-03 + Root I= 2 Norm= 1.60D-02 Max= 5.61D-03 + Root I= 3 Norm= 1.54D-02 Max= 3.52D-03 + Root I= 4 Norm= 1.54D-02 Max= 3.62D-03 + Root I= 5 Norm= 1.99D-02 Max= 3.28D-03 + Root I= 6 Norm= 2.52D-02 Max= 5.09D-03 + Root I= 7 Norm= 2.52D-02 Max= 5.19D-03 + Root I= 8 Norm= 4.20D-02 Max= 9.39D-03 + Root I= 9 Norm= 3.37D-02 Max= 1.10D-02 + Root I= 10 Norm= 3.56D-02 Max= 7.81D-03 + Root I= 11 Norm= 8.05D-01 Max= 6.52D-01 + Root I= 12 Norm= 8.05D-01 Max= 7.05D-01 + Root I= 13 Norm= 1.11D+00 Max= 8.88D-01 + Root I= 14 Norm= 1.11D+00 Max= 8.31D-01 + New vectors created: 14 + + Right Eigenvector. + + Vector Nr. 39 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 40 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 41 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 42 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 43 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 44 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 45 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 46 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 47 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 48 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 49 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 50 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 51 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 52 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 52, NOld= 38, NNew= 14 + Right eigenvalues (eV) at iteration 4 + Root 1 = 15.703265095225 + Root 2 = 17.125963176806 + Root 3 = 21.689795686691 + Root 4 = 21.689795686691 + Root 5 = 25.386050180261 + Root 6 = 29.996822163327 + Root 7 = 29.996822163327 + Root 8 = 30.077789793357 + Root 9 = 36.118568033681 + Root 10 = 38.688120567677 + Right complex eigenvalues found among the MSek states: 4 + Norms of the Right Residuals + Root I= 1 Norm= 2.43D-03 Max= 3.19D-04 + Root I= 2 Norm= 2.91D-03 Max= 7.44D-04 + Root I= 3 Norm= 2.17D-03 Max= 3.48D-04 + Root I= 4 Norm= 2.17D-03 Max= 3.19D-04 + Root I= 5 Norm= 3.87D-03 Max= 5.35D-04 + Root I= 6 Norm= 4.95D-03 Max= 9.09D-04 + Root I= 7 Norm= 4.95D-03 Max= 1.00D-03 + Root I= 8 Norm= 1.89D-02 Max= 3.69D-03 + Root I= 9 Norm= 1.25D-02 Max= 3.44D-03 + Root I= 10 Norm= 3.47D-02 Max= 6.49D-03 + Root I= 11 Norm= 8.39D-01 Max= 6.79D-01 + Root I= 12 Norm= 8.39D-01 Max= 8.00D-01 + Root I= 13 Norm= 1.12D+00 Max= 7.74D-01 + Root I= 14 Norm= 1.12D+00 Max= 9.21D-01 + New vectors created: 14 + + Right Eigenvector. + + Vector Nr. 53 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 54 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 55 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 56 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 57 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 58 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 59 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 60 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 61 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 62 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 63 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 64 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 65 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 66 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 66, NOld= 52, NNew= 14 + Right eigenvalues (eV) at iteration 5 + Root 1 = 15.703228917851 + Root 2 = 17.125904911112 + Root 3 = 21.689766627396 + Root 4 = 21.689766627396 + Root 5 = 25.385992696433 + Root 6 = 29.996628939834 + Root 7 = 29.996628939834 + Root 8 = 30.076466494089 + Root 9 = 36.117424972631 + Root 10 = 38.682003603762 + Right complex eigenvalues found among the MSek states: 4 + Norms of the Right Residuals + Root I= 1 Norm= 2.55D-04 Max= 3.87D-05 + Root I= 2 Norm= 4.03D-04 Max= 7.06D-05 + Root I= 3 Norm= 2.48D-04 Max= 3.31D-05 + Root I= 4 Norm= 2.48D-04 Max= 3.23D-05 + Root I= 5 Norm= 4.63D-04 Max= 9.53D-05 + Root I= 6 Norm= 6.78D-04 Max= 1.03D-04 + Root I= 7 Norm= 6.78D-04 Max= 1.02D-04 + Root I= 8 Norm= 3.51D-03 Max= 6.68D-04 + Root I= 9 Norm= 4.48D-03 Max= 1.16D-03 + Root I= 10 Norm= 7.15D-03 Max= 1.10D-03 + Root I= 11 Norm= 8.02D-01 Max= 6.62D-01 + Root I= 12 Norm= 8.02D-01 Max= 6.26D-01 + Root I= 13 Norm= 1.12D+00 Max= 9.51D-01 + Root I= 14 Norm= 1.12D+00 Max= 8.59D-01 + New vectors created: 14 + + Right Eigenvector. + + Vector Nr. 67 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 68 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 69 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 70 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 71 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 72 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 73 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 74 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 75 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 76 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 77 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 78 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 79 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 80 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 80, NOld= 66, NNew= 14 + Right eigenvalues (eV) at iteration 6 + Root 1 = 15.703227655196 + Root 2 = 17.125904219663 + Root 3 = 21.689765138746 + Root 4 = 21.689765138746 + Root 5 = 25.385992642109 + Root 6 = 29.996642220253 + Root 7 = 29.996642220253 + Root 8 = 30.076449526459 + Root 9 = 36.117353603862 + Root 10 = 38.681498692161 + Right complex eigenvalues found among the MSek states: 2 + Norms of the Right Residuals + Root I= 1 Norm= 2.73D-05 Max= 4.19D-06 + Root I= 2 Norm= 3.72D-05 Max= 1.15D-05 + Root I= 3 Norm= 2.71D-05 Max= 4.29D-06 + Root I= 4 Norm= 2.71D-05 Max= 4.83D-06 + Root I= 5 Norm= 4.32D-05 Max= 8.51D-06 + Root I= 6 Norm= 8.46D-05 Max= 3.03D-05 + Root I= 7 Norm= 8.46D-05 Max= 3.02D-05 + Root I= 8 Norm= 6.30D-04 Max= 1.14D-04 + Root I= 9 Norm= 8.94D-04 Max= 1.69D-04 + Root I= 10 Norm= 1.49D-03 Max= 2.16D-04 + Root I= 11 Norm= 1.11D+00 Max= 8.66D-01 + Root I= 12 Norm= 1.11D+00 Max= 8.39D-01 + New vectors created: 12 + + Right Eigenvector. + + Vector Nr. 81 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 82 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 83 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 84 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 85 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 86 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 87 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 88 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 89 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 90 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 91 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 92 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 92, NOld= 80, NNew= 12 + Right eigenvalues (eV) at iteration 7 + Root 1 = 15.703227439957 + Root 2 = 17.125903974976 + Root 3 = 21.689765118285 + Root 4 = 21.689765118285 + Root 5 = 25.385992711597 + Root 6 = 29.996641109387 + Root 7 = 29.996641109387 + Root 8 = 30.076453063405 + Root 9 = 36.117353515444 + Root 10 = 38.681432419848 + Norms of the Right Residuals + Root I= 1 Norm= 3.38D-06 Max= 6.89D-07 + Root I= 2 Norm= 4.77D-06 Max= 7.67D-07 + Root I= 3 Norm= 2.59D-06 Max= 3.78D-07 + Root I= 4 Norm= 2.58D-06 Max= 3.95D-07 + Root I= 5 Norm= 4.54D-06 Max= 8.04D-07 + Root I= 6 Norm= 1.10D-05 Max= 3.57D-06 + Root I= 7 Norm= 1.10D-05 Max= 3.57D-06 + Root I= 8 Norm= 1.38D-04 Max= 2.07D-05 + Root I= 9 Norm= 2.96D-04 Max= 5.61D-05 + Root I= 10 Norm= 2.90D-04 Max= 5.98D-05 + New vectors created: 7 + + Right Eigenvector. + + Vector Nr. 93 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 94 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 95 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 96 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 97 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 98 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 99 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 99, NOld= 92, NNew= 7 + Right eigenvalues (eV) at iteration 8 + Root 1 = 15.703227434231 + Root 2 = 17.125903996912 + Root 3 = 21.689765138605 + Root 4 = 21.689765138605 + Root 5 = 25.385992715859 + Root 6 = 29.996641086749 + Root 7 = 29.996641086749 + Root 8 = 30.076453129922 + Root 9 = 36.117352151943 + Root 10 = 38.681403875314 + Norms of the Right Residuals + Root I= 1 Norm= 3.21D-06 Max= 5.77D-07 + Root I= 2 Norm= 3.92D-06 Max= 6.05D-07 + Root I= 3 Norm= 3.17D-07 Max= 3.73D-08 + Root I= 4 Norm= 3.30D-07 Max= 3.78D-08 + Root I= 5 Norm= 4.28D-06 Max= 8.18D-07 + Root I= 6 Norm= 1.76D-06 Max= 2.98D-07 + Root I= 7 Norm= 1.76D-06 Max= 2.35D-07 + Root I= 8 Norm= 1.83D-05 Max= 2.55D-06 + Root I= 9 Norm= 6.57D-05 Max= 9.78D-06 + Root I= 10 Norm= 6.26D-05 Max= 1.30D-05 + New vectors created: 7 + + Right Eigenvector. + + Vector Nr. 100 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 101 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 102 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 103 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 104 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 105 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 106 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 106, NOld= 99, NNew= 7 + Right eigenvalues (eV) at iteration 9 + Root 1 = 15.703227436817 + Root 2 = 17.125903999576 + Root 3 = 21.689765137064 + Root 4 = 21.689765137140 + Root 5 = 25.385992715041 + Root 6 = 29.996641082032 + Root 7 = 29.996641082032 + Root 8 = 30.076453083304 + Root 9 = 36.117351282577 + Root 10 = 38.678180360126 + Norms of the Right Residuals + Root I= 1 Norm= 2.99D-06 Max= 4.31D-07 + Root I= 2 Norm= 3.86D-06 Max= 7.17D-07 + Root I= 3 Norm= 2.69D-07 Max= 3.78D-08 + Root I= 4 Norm= 2.71D-07 Max= 4.86D-08 + Root I= 5 Norm= 4.27D-06 Max= 8.19D-07 + Root I= 6 Norm= 2.75D-07 Max= 3.82D-08 + Root I= 7 Norm= 3.20D-07 Max= 4.67D-08 + Root I= 8 Norm= 2.15D-06 Max= 2.85D-07 + Root I= 9 Norm= 9.04D-06 Max= 1.23D-06 + Root I= 10 Norm= 8.15D-02 Max= 1.88D-02 + New vectors created: 5 + + Right Eigenvector. + + Vector Nr. 107 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 108 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 109 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 110 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 111 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 111, NOld= 106, NNew= 5 + Right eigenvalues (eV) at iteration 10 + Root 1 = 15.703227436817 + Root 2 = 17.125903996943 + Root 3 = 21.689765137121 + Root 4 = 21.689765137121 + Root 5 = 25.385992715041 + Root 6 = 29.996641082215 + Root 7 = 29.996641082215 + Root 8 = 30.076453082617 + Root 9 = 36.117351288001 + Root 10 = 38.629342033278 + Norms of the Right Residuals + Root I= 1 Norm= 2.99D-06 Max= 4.31D-07 + Root I= 2 Norm= 3.76D-06 Max= 8.02D-07 + Root I= 3 Norm= 1.92D-07 Max= 3.14D-08 + Root I= 4 Norm= 1.89D-07 Max= 3.68D-08 + Root I= 5 Norm= 4.27D-06 Max= 8.19D-07 + Root I= 6 Norm= 1.97D-07 Max= 3.39D-08 + Root I= 7 Norm= 2.29D-07 Max= 3.31D-08 + Root I= 8 Norm= 2.14D-06 Max= 3.11D-07 + Root I= 9 Norm= 8.97D-06 Max= 1.20D-06 + Root I= 10 Norm= 1.22D-02 Max= 2.40D-03 + New vectors created: 4 + + Right Eigenvector. + + Vector Nr. 112 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 113 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 114 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 115 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 115, NOld= 111, NNew= 4 + Right eigenvalues (eV) at iteration 11 + Root 1 = 15.703227436818 + Root 2 = 17.125903996703 + Root 3 = 21.689765137152 + Root 4 = 21.689765137152 + Root 5 = 25.385992715041 + Root 6 = 29.996641082423 + Root 7 = 29.996641082534 + Root 8 = 30.076453080850 + Root 9 = 36.117351287642 + Root 10 = 38.628247665922 + Norms of the Right Residuals + Root I= 1 Norm= 2.99D-06 Max= 4.31D-07 + Root I= 2 Norm= 3.76D-06 Max= 8.09D-07 + Root I= 3 Norm= 2.28D-07 Max= 4.55D-08 + Root I= 4 Norm= 2.29D-07 Max= 4.09D-08 + Root I= 5 Norm= 4.27D-06 Max= 8.19D-07 + Root I= 6 Norm= 3.48D-07 Max= 6.66D-08 + Root I= 7 Norm= 3.46D-07 Max= 5.75D-08 + Root I= 8 Norm= 2.15D-06 Max= 2.66D-07 + Root I= 9 Norm= 9.01D-06 Max= 1.20D-06 + Root I= 10 Norm= 2.05D-03 Max= 3.47D-04 + New vectors created: 5 + + Right Eigenvector. + + Vector Nr. 116 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 117 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 118 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 119 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 120 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 120, NOld= 115, NNew= 5 + Right eigenvalues (eV) at iteration 12 + Root 1 = 15.703227436817 + Root 2 = 17.125903997489 + Root 3 = 21.689765137116 + Root 4 = 21.689765137116 + Root 5 = 25.385992715041 + Root 6 = 29.996641082474 + Root 7 = 29.996641082474 + Root 8 = 30.076453095707 + Root 9 = 36.117351325595 + Root 10 = 38.628077894674 + Norms of the Right Residuals + Root I= 1 Norm= 2.99D-06 Max= 4.31D-07 + Root I= 2 Norm= 3.74D-06 Max= 8.74D-07 + Root I= 3 Norm= 1.68D-07 Max= 2.63D-08 + Root I= 4 Norm= 1.84D-07 Max= 2.67D-08 + Root I= 5 Norm= 4.27D-06 Max= 8.19D-07 + Root I= 6 Norm= 1.09D-07 Max= 1.33D-08 + Root I= 7 Norm= 1.21D-07 Max= 1.98D-08 + Root I= 8 Norm= 2.11D-06 Max= 2.75D-07 + Root I= 9 Norm= 8.91D-06 Max= 1.37D-06 + Root I= 10 Norm= 3.00D-04 Max= 5.68D-05 + New vectors created: 1 + + Right Eigenvector. + + Vector Nr. 121 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 121, NOld= 120, NNew= 1 + Right eigenvalues (eV) at iteration 13 + Root 1 = 15.703227436818 + Root 2 = 17.125903996950 + Root 3 = 21.689765137116 + Root 4 = 21.689765137116 + Root 5 = 25.385992715041 + Root 6 = 29.996641082474 + Root 7 = 29.996641082474 + Root 8 = 30.076453106790 + Root 9 = 36.117351349131 + Root 10 = 38.628064002318 + Norms of the Right Residuals + Root I= 1 Norm= 2.99D-06 Max= 4.31D-07 + Root I= 2 Norm= 3.75D-06 Max= 9.29D-07 + Root I= 3 Norm= 1.79D-07 Max= 3.03D-08 + Root I= 4 Norm= 1.67D-07 Max= 2.37D-08 + Root I= 5 Norm= 4.27D-06 Max= 8.19D-07 + Root I= 6 Norm= 1.51D-07 Max= 2.17D-08 + Root I= 7 Norm= 1.39D-07 Max= 1.66D-08 + Root I= 8 Norm= 2.05D-06 Max= 2.67D-07 + Root I= 9 Norm= 8.75D-06 Max= 1.43D-06 + Root I= 10 Norm= 3.40D-05 Max= 6.24D-06 + New vectors created: 1 + + Right Eigenvector. + + Vector Nr. 122 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 122, NOld= 121, NNew= 1 + Right eigenvalues (eV) at iteration 14 + Root 1 = 15.703227436818 + Root 2 = 17.125903996952 + Root 3 = 21.689765137116 + Root 4 = 21.689765137116 + Root 5 = 25.385992715041 + Root 6 = 29.996641082474 + Root 7 = 29.996641082474 + Root 8 = 30.076453109938 + Root 9 = 36.117351352128 + Root 10 = 38.628063565186 + Norms of the Right Residuals + Root I= 1 Norm= 2.99D-06 Max= 4.31D-07 + Root I= 2 Norm= 3.76D-06 Max= 9.30D-07 + Root I= 3 Norm= 1.77D-07 Max= 3.00D-08 + Root I= 4 Norm= 1.64D-07 Max= 2.31D-08 + Root I= 5 Norm= 4.27D-06 Max= 8.19D-07 + Root I= 6 Norm= 1.05D-07 Max= 1.30D-08 + Root I= 7 Norm= 1.28D-07 Max= 1.90D-08 + Root I= 8 Norm= 2.03D-06 Max= 2.62D-07 + Root I= 9 Norm= 8.72D-06 Max= 1.46D-06 + Root I= 10 Norm= 3.76D-06 Max= 9.21D-07 + New vectors created: 0 + Final Eigenvalues for Irrep 1: + Root Hartree eV nm + 1 0.577083014864 15.703227436818 78.954589456755 + 2 0.629365418707 17.125903996952 72.395703937187 + 3 0.797084236815 21.689765137116 57.162531156152 + 4 0.797084236815 21.689765137116 57.162531156152 + 5 0.932918106819 25.385992715041 48.839605736017 + 6 1.102356323966 29.996641082474 41.332690283926 + 7 1.102356323966 29.996641082474 41.332690283926 + 8 1.105289362134 30.076453109938 41.223008274547 + 9 1.327288297328 36.117351352128 34.328150570403 + 10 1.419555277425 38.628063565186 32.096920243691 + + ============================================== + + EOM-CCSD transition properties + + ============================================== + + Excitation energies and oscillator strengths: + + ---------------------------------------------- + Excited State 1: Singlet-A 15.7032 eV 78.95 nm f=? + Right Eigenvector + Alpha Singles Amplitudes + I SymI A SymA Value + 1 1 2 1 0.685329 + 1 1 6 1 0.110677 + Beta Singles Amplitudes + I SymI A SymA Value + 1 1 2 1 0.685329 + 1 1 6 1 0.110677 + + ---------------------------------------------- + Excited State 2: Singlet-A 17.1259 eV 72.40 nm f=? + Right Eigenvector + Alpha Singles Amplitudes + I SymI A SymA Value + 1 1 3 1 0.691574 + Beta Singles Amplitudes + I SymI A SymA Value + 1 1 3 1 0.691574 + Alpha-Beta Doubles Amplitudes + I SymI J SymJ A SymA B SymB Value + 1 1 1 1 3 1 3 1 0.165077 + + ---------------------------------------------- + Excited State 3: Singlet-A 21.6898 eV 57.16 nm f=? + Right Eigenvector + Alpha Singles Amplitudes + I SymI A SymA Value + 1 1 4 1 0.659162 + 1 1 5 1 -0.216626 + Beta Singles Amplitudes + I SymI A SymA Value + 1 1 4 1 0.659162 + 1 1 5 1 -0.216626 + + ---------------------------------------------- + Excited State 4: Singlet-A 21.6898 eV 57.16 nm f=? + Right Eigenvector + Alpha Singles Amplitudes + I SymI A SymA Value + 1 1 4 1 0.112980 + 1 1 5 1 -0.684585 + Beta Singles Amplitudes + I SymI A SymA Value + 1 1 4 1 0.112980 + 1 1 5 1 -0.684585 + + ---------------------------------------------- + Excited State 5: Singlet-A 25.3860 eV 48.84 nm f=? + Right Eigenvector + Alpha Singles Amplitudes + I SymI A SymA Value + 1 1 2 1 -0.110679 + 1 1 6 1 0.686641 + Beta Singles Amplitudes + I SymI A SymA Value + 1 1 2 1 -0.110679 + 1 1 6 1 0.686641 + + ---------------------------------------------- + Excited State 6: Singlet-A 29.9966 eV 41.33 nm f=? + Right Eigenvector + Alpha Singles Amplitudes + I SymI A SymA Value + 1 1 8 1 0.623472 + 1 1 9 1 -0.290929 + Beta Singles Amplitudes + I SymI A SymA Value + 1 1 8 1 0.623472 + 1 1 9 1 -0.290929 + + ---------------------------------------------- + Excited State 7: Singlet-A 29.9966 eV 41.33 nm f=? + Right Eigenvector + Alpha Singles Amplitudes + I SymI A SymA Value + 1 1 8 1 0.490455 + 1 1 9 1 0.482504 + Beta Singles Amplitudes + I SymI A SymA Value + 1 1 8 1 0.490455 + 1 1 9 1 0.482504 + + ---------------------------------------------- + Excited State 8: Singlet-A 30.0765 eV 41.22 nm f=? + Right Eigenvector + Alpha Singles Amplitudes + I SymI A SymA Value + 1 1 7 1 0.675290 + 1 1 10 1 0.106797 + Beta Singles Amplitudes + I SymI A SymA Value + 1 1 7 1 0.675290 + 1 1 10 1 0.106797 + + ---------------------------------------------- + Excited State 9: Singlet-A 36.1174 eV 34.33 nm f=? + Right Eigenvector + Alpha Singles Amplitudes + I SymI A SymA Value + 1 1 7 1 -0.114399 + 1 1 10 1 0.677839 + Beta Singles Amplitudes + I SymI A SymA Value + 1 1 7 1 -0.114399 + 1 1 10 1 0.677839 + Alpha-Beta Doubles Amplitudes + I SymI J SymJ A SymA B SymB Value + 1 1 1 1 3 1 3 1 0.104615 + 1 1 1 1 4 1 4 1 -0.110808 + 1 1 1 1 5 1 5 1 -0.110808 + + ---------------------------------------------- + Excited State 10: Singlet-A 38.6281 eV 32.10 nm f=? + Right Eigenvector + Alpha Singles Amplitudes + I SymI A SymA Value + 1 1 7 1 -0.105981 + Beta Singles Amplitudes + I SymI A SymA Value + 1 1 7 1 -0.105981 + Alpha-Beta Doubles Amplitudes + I SymI J SymJ A SymA B SymB Value + 1 1 1 1 2 1 2 1 0.727925 + 1 1 1 1 2 1 6 1 0.407602 + 1 1 1 1 2 1 12 1 0.109203 + 1 1 1 1 3 1 3 1 -0.176842 + 1 1 1 1 6 1 2 1 0.407602 + 1 1 1 1 6 1 6 1 0.136070 + 1 1 1 1 12 1 2 1 0.109203 + Total Energy, E(EOM-CCSD) = 0.316110100691 + SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=2 NState= 10 LETran= 350. + Discarding MO integrals. + Leave Link 913 at Fri Dec 4 12:11:55 2020, MaxMem= 33554432 cpu: 8.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l601.exe) + Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=0. + + ********************************************************************** + + Population analysis using the SCF density. + + ********************************************************************** + + Alpha occ. eigenvalues -- -0.68213 + Alpha virt. eigenvalues -- 0.16442 0.19609 0.47913 0.47913 0.56023 + Alpha virt. eigenvalues -- 0.78415 0.79203 0.79203 0.99857 1.07317 + Alpha virt. eigenvalues -- 1.52450 1.71503 1.71503 2.00061 2.00061 + Alpha virt. eigenvalues -- 2.15110 2.21746 2.21746 2.55786 2.55786 + Alpha virt. eigenvalues -- 2.62039 2.62039 2.77511 2.84568 3.30705 + Alpha virt. eigenvalues -- 3.77553 3.85514 3.85514 4.19105 4.19105 + Alpha virt. eigenvalues -- 5.10302 5.62915 5.76597 5.76597 5.77710 + Alpha virt. eigenvalues -- 5.77710 6.87087 6.87087 6.90575 6.90575 + Alpha virt. eigenvalues -- 6.99778 7.12084 7.12084 7.18143 7.18143 + Alpha virt. eigenvalues -- 7.27560 7.45131 7.45131 7.89438 7.89438 + Alpha virt. eigenvalues -- 8.90171 8.93552 9.18249 9.18249 9.66165 + Alpha virt. eigenvalues -- 10.15119 10.15119 10.77475 10.77475 11.30542 + Alpha virt. eigenvalues -- 11.38525 11.38525 13.63026 13.85133 15.22384 + Alpha virt. eigenvalues -- 15.22384 18.34049 27.56148 34.44248 + Molecular Orbital Coefficients: + 1 2 3 4 5 + O V V V V + Eigenvalues -- -0.68213 0.16442 0.19609 0.47913 0.47913 + 1 1 H 1S 0.09001 0.02367 0.00316 0.00000 0.00000 + 2 2S 0.20573 -0.32078 0.02737 0.00000 0.00000 + 3 3S 0.23751 -4.50695 1.40345 0.00000 0.00000 + 4 4S 0.06291 4.63092 -1.07395 0.00000 0.00000 + 5 5PX 0.00000 0.00000 0.00000 -0.43578 -0.10007 + 6 5PY 0.00000 0.00000 0.00000 0.10007 -0.43578 + 7 5PZ 0.01331 -0.05169 -0.04434 0.00000 0.00000 + 8 6PX 0.00000 0.00000 0.00000 1.56924 0.36034 + 9 6PY 0.00000 0.00000 0.00000 -0.36034 1.56924 + 10 6PZ -0.01147 -0.15879 0.10906 0.00000 0.00000 + 11 7PX 0.00000 0.00000 0.00000 -0.78184 -0.17953 + 12 7PY 0.00000 0.00000 0.00000 0.17953 -0.78184 + 13 7PZ 0.01030 -0.86008 -0.17668 0.00000 0.00000 + 14 8XX 0.00080 0.02258 -0.02034 0.00000 0.00000 + 15 8YY 0.00080 0.02258 -0.02034 0.00000 0.00000 + 16 8ZZ 0.00368 -0.01143 -0.05164 0.00000 0.00000 + 17 8XY 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 8XZ 0.00000 0.00000 0.00000 0.00093 0.00021 + 19 8YZ 0.00000 0.00000 0.00000 -0.00021 0.00093 + 20 9XX 0.00246 0.15611 -0.17700 0.00000 0.00000 + 21 9YY 0.00246 0.15611 -0.17700 0.00000 0.00000 + 22 9ZZ -0.00488 0.04968 -0.31583 0.00000 0.00000 + 23 9XY 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 9XZ 0.00000 0.00000 0.00000 -0.01228 -0.00282 + 25 9YZ 0.00000 0.00000 0.00000 0.00282 -0.01228 + 26 10XXX 0.00000 0.00000 0.00000 -0.64055 -0.14709 + 27 10YYY 0.00000 0.00000 0.00000 0.14709 -0.64055 + 28 10ZZZ 0.00701 -0.02792 -0.11792 0.00000 0.00000 + 29 10XYY 0.00000 0.00000 0.00000 -0.28646 -0.06578 + 30 10XXY 0.00000 0.00000 0.00000 0.06578 -0.28646 + 31 10XXZ 0.00317 0.00232 -0.02887 0.00000 0.00000 + 32 10XZZ 0.00000 0.00000 0.00000 -0.29208 -0.06707 + 33 10YZZ 0.00000 0.00000 0.00000 0.06707 -0.29208 + 34 10YYZ 0.00317 0.00232 -0.02887 0.00000 0.00000 + 35 10XYZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 2 H 1S 0.09001 -0.02367 0.00316 0.00000 0.00000 + 37 2S 0.20573 0.32078 0.02737 0.00000 0.00000 + 38 3S 0.23751 4.50695 1.40345 0.00000 0.00000 + 39 4S 0.06291 -4.63092 -1.07395 0.00000 0.00000 + 40 5PX 0.00000 0.00000 0.00000 -0.43578 -0.10007 + 41 5PY 0.00000 0.00000 0.00000 0.10007 -0.43578 + 42 5PZ -0.01331 -0.05169 0.04434 0.00000 0.00000 + 43 6PX 0.00000 0.00000 0.00000 1.56924 0.36034 + 44 6PY 0.00000 0.00000 0.00000 -0.36034 1.56924 + 45 6PZ 0.01147 -0.15879 -0.10906 0.00000 0.00000 + 46 7PX 0.00000 0.00000 0.00000 -0.78184 -0.17953 + 47 7PY 0.00000 0.00000 0.00000 0.17953 -0.78184 + 48 7PZ -0.01030 -0.86008 0.17668 0.00000 0.00000 + 49 8XX 0.00080 -0.02258 -0.02034 0.00000 0.00000 + 50 8YY 0.00080 -0.02258 -0.02034 0.00000 0.00000 + 51 8ZZ 0.00368 0.01143 -0.05164 0.00000 0.00000 + 52 8XY 0.00000 0.00000 0.00000 0.00000 0.00000 + 53 8XZ 0.00000 0.00000 0.00000 -0.00093 -0.00021 + 54 8YZ 0.00000 0.00000 0.00000 0.00021 -0.00093 + 55 9XX 0.00246 -0.15611 -0.17700 0.00000 0.00000 + 56 9YY 0.00246 -0.15611 -0.17700 0.00000 0.00000 + 57 9ZZ -0.00488 -0.04968 -0.31583 0.00000 0.00000 + 58 9XY 0.00000 0.00000 0.00000 0.00000 0.00000 + 59 9XZ 0.00000 0.00000 0.00000 0.01228 0.00282 + 60 9YZ 0.00000 0.00000 0.00000 -0.00282 0.01228 + 61 10XXX 0.00000 0.00000 0.00000 -0.64055 -0.14709 + 62 10YYY 0.00000 0.00000 0.00000 0.14709 -0.64055 + 63 10ZZZ -0.00701 -0.02792 0.11792 0.00000 0.00000 + 64 10XYY 0.00000 0.00000 0.00000 -0.28646 -0.06578 + 65 10XXY 0.00000 0.00000 0.00000 0.06578 -0.28646 + 66 10XXZ -0.00317 0.00232 0.02887 0.00000 0.00000 + 67 10XZZ 0.00000 0.00000 0.00000 -0.29208 -0.06707 + 68 10YZZ 0.00000 0.00000 0.00000 0.06707 -0.29208 + 69 10YYZ -0.00317 0.00232 0.02887 0.00000 0.00000 + 70 10XYZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 6 7 8 9 10 + V V V V V + Eigenvalues -- 0.56023 0.78415 0.79203 0.79203 0.99857 + 1 1 H 1S -0.00384 0.03028 0.00000 0.00000 -0.15731 + 2 2S 1.85490 -0.53610 0.00000 0.00000 -0.92640 + 3 3S 16.24487 -1.33783 0.00000 0.00000 3.05743 + 4 4S -4.60870 0.58623 0.00000 0.00000 -0.74768 + 5 5PX 0.00000 0.00000 -0.19779 0.34819 0.00000 + 6 5PY 0.00000 0.00000 0.34819 0.19779 0.00000 + 7 5PZ 0.07260 0.29021 0.00000 0.00000 -0.01383 + 8 6PX 0.00000 0.00000 0.18595 -0.32735 0.00000 + 9 6PY 0.00000 0.00000 -0.32735 -0.18595 0.00000 + 10 6PZ 0.91852 -0.80013 0.00000 0.00000 -0.12599 + 11 7PX 0.00000 0.00000 -1.60666 2.82841 0.00000 + 12 7PY 0.00000 0.00000 2.82841 1.60666 0.00000 + 13 7PZ 3.02132 2.43829 0.00000 0.00000 0.83803 + 14 8XX -0.06471 0.02441 0.00000 0.00000 -0.05213 + 15 8YY -0.06471 0.02441 0.00000 0.00000 -0.05213 + 16 8ZZ 0.04167 0.05533 0.00000 0.00000 -0.16113 + 17 8XY 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 8XZ 0.00000 0.00000 -0.03345 0.05888 0.00000 + 19 8YZ 0.00000 0.00000 0.05888 0.03345 0.00000 + 20 9XX -0.40448 0.01178 0.00000 0.00000 -0.71164 + 21 9YY -0.40448 0.01178 0.00000 0.00000 -0.71164 + 22 9ZZ 0.01336 0.78289 0.00000 0.00000 -0.78354 + 23 9XY 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 9XZ 0.00000 0.00000 -0.36415 0.64106 0.00000 + 25 9YZ 0.00000 0.00000 0.64106 0.36415 0.00000 + 26 10XXX 0.00000 0.00000 -0.24263 0.42713 0.00000 + 27 10YYY 0.00000 0.00000 0.42713 0.24263 0.00000 + 28 10ZZZ -0.01021 0.53013 0.00000 0.00000 -0.12477 + 29 10XYY 0.00000 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6.050868 + 35 V 5.765965 6.050868 + 36 V 5.777096 5.982495 + 37 V 5.777096 5.982495 + 38 V 6.870866 7.072117 + 39 V 6.870866 7.072117 + 40 V 6.905748 7.204800 + 41 V 6.905748 7.204800 + 42 V 6.997776 7.884238 + 43 V 7.120838 7.292898 + 44 V 7.120838 7.292898 + 45 V 7.181435 7.440878 + 46 V 7.181435 7.440878 + 47 V 7.275604 7.872660 + 48 V 7.451310 7.650855 + 49 V 7.451310 7.650855 + 50 V 7.894375 8.315624 + 51 V 7.894375 8.315624 + 52 V 8.901709 9.940300 + 53 V 8.935522 9.349788 + 54 V 9.182495 9.894533 + 55 V 9.182495 9.894533 + 56 V 9.661646 10.248127 + 57 V 10.151193 10.683068 + 58 V 10.151193 10.683068 + 59 V 10.774748 11.324723 + 60 V 10.774748 11.324723 + 61 V 11.305422 11.858921 + 62 V 11.385246 11.849313 + 63 V 11.385246 11.849313 + 64 V 13.630259 14.947958 + 65 V 13.851330 14.953108 + 66 V 15.223841 15.949275 + 67 V 15.223841 15.949275 + 68 V 18.340492 19.309281 + 69 V 27.561476 31.103260 + 70 V 34.442475 38.964909 + Total kinetic energy from orbitals= 1.456044702016D+00 + Leave Link 601 at Fri Dec 4 12:11:55 2020, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l108.exe) + Variable Step Value + -------- ---- ----------- + 1 1 1.039349 + Leave Link 108 at Fri Dec 4 12:11:56 2020, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe) + --------------------------------------------------------------------------------------------------- + Z-MATRIX (ANGSTROMS AND DEGREES) + CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J + --------------------------------------------------------------------------------------------------- + 1 1 H + 2 2 H 1 0.550000( 1) + --------------------------------------------------------------------------------------------------- + Z-Matrix orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 0.000000 0.000000 0.550000 + --------------------------------------------------------------------- + Symmetry turned off by external request. + Stoichiometry H2 + Framework group D*H[C*(H.H)] + Deg. of freedom 1 + Full point group D*H NOp 8 + Rotational constants (GHZ): 0.0000000 3315.4056217 3315.4056217 + Leave Link 202 at Fri Dec 4 12:11:56 2020, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) + Standard basis: CC-pVQZ (6D, 10F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + 70 basis functions, 74 primitive gaussians, 70 cartesian basis functions + 1 alpha electrons 1 beta electrons + nuclear repulsion energy 0.9621403793 Hartrees. + IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 + IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 + NAtoms= 2 NActive= 2 NUniq= 2 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 1 integral format. + Two-electron integral symmetry is turned off. + Leave Link 301 at Fri Dec 4 12:11:57 2020, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + NBasis= 70 RedAO= T EigKep= 9.95D-06 NBF= 70 + NBsUse= 70 1.00D-06 EigRej= -1.00D+00 NBFU= 70 + Leave Link 302 at Fri Dec 4 12:11:57 2020, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l308.exe) + Leave Link 308 at Fri Dec 4 12:11:57 2020, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Fri Dec 4 12:11:57 2020, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) + Initial guess from the checkpoint file: "./Gau-33080.chk" + B after Tr= 0.000000 0.000000 0.047243 + Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. + Guess basis will be translated and rotated to current coordinates. + JPrj=2 DoOrth=T DoCkMO=T. + Generating alternative initial guess. + ExpMin= 8.99D-02 ExpMax= 8.26D+01 ExpMxC= 8.26D+01 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 + Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Harris En= -1.15935440192075 + Leave Link 401 at Fri Dec 4 12:11:58 2020, MaxMem= 33554432 cpu: 0.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe) + Closed shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + Two-electron integral symmetry not used. + Keep R1 ints in memory in canonical form, NReq=5071947. + IVT= 34094 IEndB= 34094 NGot= 33554432 MDV= 30431484 + LenX= 30431484 LenY= 30426143 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 2485 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + + Cycle 1 Pass 1 IDiag 1: + E= -1.09563267050167 + DIIS: error= 1.14D-02 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -1.09563267050167 IErMin= 1 ErrMin= 1.14D-02 + ErrMax= 1.14D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.32D-03 BMatP= 1.32D-03 + IDIUse=3 WtCom= 8.86D-01 WtEn= 1.14D-01 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Recover alternate guess density for next cycle. + RMSDP=3.29D-04 MaxDP=5.53D-03 OVMax= 0.00D+00 + + Cycle 2 Pass 1 IDiag 1: + E= -1.09009585275301 Delta-E= 0.005536817749 Rises=F Damp=F + Switch densities from cycles 1 and 2 for lowest energy. + DIIS: error= 2.53D-02 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 1 EnMin= -1.09563267050167 IErMin= 1 ErrMin= 1.14D-02 + ErrMax= 2.53D-02 0.00D+00 EMaxC= 1.00D+00 BMatC= 5.97D-03 BMatP= 1.32D-03 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.144D+01-0.436D+00 + Coeff: 0.144D+01-0.436D+00 + Gap= 0.849 Goal= None Shift= 0.000 + RMSDP=2.59D-04 MaxDP=3.91D-03 DE= 5.54D-03 OVMax= 5.05D-02 + + Cycle 3 Pass 1 IDiag 1: + E= -1.09642088808482 Delta-E= -0.006325035332 Rises=F Damp=F + DIIS: error= 7.01D-04 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -1.09642088808482 IErMin= 3 ErrMin= 7.01D-04 + ErrMax= 7.01D-04 0.00D+00 EMaxC= 1.00D+00 BMatC= 4.95D-06 BMatP= 1.32D-03 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.979D-01 0.298D-01 0.107D+01 + Coeff: -0.979D-01 0.298D-01 0.107D+01 + Gap= 0.823 Goal= None Shift= 0.000 + RMSDP=3.45D-05 MaxDP=5.05D-04 DE=-6.33D-03 OVMax= 6.65D-04 + + Cycle 4 Pass 1 IDiag 1: + E= -1.09642350534277 Delta-E= -0.000002617258 Rises=F Damp=F + DIIS: error= 6.83D-05 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -1.09642350534277 IErMin= 4 ErrMin= 6.83D-05 + ErrMax= 6.83D-05 0.00D+00 EMaxC= 1.00D+00 BMatC= 3.37D-08 BMatP= 4.95D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.110D-01-0.331D-02-0.150D+00 0.114D+01 + Coeff: 0.110D-01-0.331D-02-0.150D+00 0.114D+01 + Gap= 0.823 Goal= None Shift= 0.000 + RMSDP=2.90D-06 MaxDP=3.35D-05 DE=-2.62D-06 OVMax= 1.09D-04 + + Cycle 5 Pass 1 IDiag 1: + E= -1.09642354574350 Delta-E= -0.000000040401 Rises=F Damp=F + DIIS: error= 4.33D-06 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -1.09642354574350 IErMin= 5 ErrMin= 4.33D-06 + ErrMax= 4.33D-06 0.00D+00 EMaxC= 1.00D+00 BMatC= 2.95D-10 BMatP= 3.37D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.139D-02 0.413D-03 0.206D-01-0.207D+00 0.119D+01 + Coeff: -0.139D-02 0.413D-03 0.206D-01-0.207D+00 0.119D+01 + Gap= 0.823 Goal= None Shift= 0.000 + RMSDP=4.13D-07 MaxDP=6.30D-06 DE=-4.04D-08 OVMax= 1.41D-05 + + Cycle 6 Pass 1 IDiag 1: + E= -1.09642354623301 Delta-E= -0.000000000490 Rises=F Damp=F + DIIS: error= 3.25D-07 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -1.09642354623301 IErMin= 6 ErrMin= 3.25D-07 + ErrMax= 3.25D-07 0.00D+00 EMaxC= 1.00D+00 BMatC= 9.84D-13 BMatP= 2.95D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.134D-03-0.406D-04-0.204D-02 0.222D-01-0.166D+00 0.115D+01 + Coeff: 0.134D-03-0.406D-04-0.204D-02 0.222D-01-0.166D+00 0.115D+01 + Gap= 0.823 Goal= None Shift= 0.000 + RMSDP=3.25D-08 MaxDP=4.46D-07 DE=-4.90D-10 OVMax= 8.29D-07 + + Cycle 7 Pass 1 IDiag 1: + E= -1.09642354623455 Delta-E= -0.000000000002 Rises=F Damp=F + DIIS: error= 8.81D-09 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -1.09642354623455 IErMin= 7 ErrMin= 8.81D-09 + ErrMax= 8.81D-09 0.00D+00 EMaxC= 1.00D+00 BMatC= 9.45D-16 BMatP= 9.84D-13 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.148D-04 0.461D-05 0.224D-03-0.246D-02 0.188D-01-0.140D+00 + Coeff-Com: 0.112D+01 + Coeff: -0.148D-04 0.461D-05 0.224D-03-0.246D-02 0.188D-01-0.140D+00 + Coeff: 0.112D+01 + Gap= 0.823 Goal= None Shift= 0.000 + RMSDP=1.06D-09 MaxDP=2.26D-08 DE=-1.54D-12 OVMax= 2.76D-08 + + SCF Done: E(RHF) = -1.09642354623 A.U. after 7 cycles + NFock= 7 Conv=0.11D-08 -V/T= 1.7994 + KE= 1.371545253717D+00 PE=-4.165492064404D+00 EE= 7.353828851982D-01 + Leave Link 502 at Fri Dec 4 12:11:59 2020, MaxMem= 33554432 cpu: 0.3 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) + Range of M.O.s used for correlation: 1 70 + NBasis= 70 NAE= 1 NBE= 1 NFC= 0 NFV= 0 + NROrb= 70 NOA= 1 NOB= 1 NVA= 69 NVB= 69 + + **** Warning!!: The largest alpha MO coefficient is 0.11441275D+03 + + Leave Link 801 at Fri Dec 4 12:12:00 2020, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l914.exe) + RHF ground state + Change in basis so generating new CIS guesses. + MDV= 33554432 DFT=F DoStab=F Mixed=F DoRPA=F DoScal=F NonHer=F + Keep R1, R2, and R3 ints in memory in canonical form, NReq=11207707. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 2485 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Making orbital integer symmetry assigments: + 40 initial guesses have been made. + Convergence on wavefunction: 0.001000000000000 + Davidson Disk Diagonalization: ConvIn= 1.00D-03 SkipCon=T Conv= 1.00D-03. + Max sub-space: 200 roots to seek: 40 dimension of matrix: 138 + Iteration 1 Dimension 40 NMult 0 NNew 40 + CISAX will form 40 AO SS matrices at one time. + NMat= 40 NSing= 40 JSym2X= 0. + New state 6 was old state 7 + New state 7 was old state 8 + New state 8 was old state 6 + Excitation Energies [eV] at current iteration: + Root 1 : 15.352918356244230 + Root 2 : 16.972074621709250 + Root 3 : 21.553579643028650 + Root 4 : 21.553579643028850 + Root 5 : 24.950117427618680 + Root 6 : 29.853760530507250 + Root 7 : 29.853760530507270 + Root 8 : 29.926063804136050 + Root 9 : 36.253142533582060 + Root 10 : 38.184481549108970 + Root 11 : 47.915395414711890 + Root 12 : 53.022764877254960 + Root 13 : 53.022764877256120 + Root 14 : 58.573888447227620 + Root 15 : 58.573888447227660 + Root 16 : 64.696548585189920 + Root 17 : 66.560063794285340 + Root 18 : 66.560063794285380 + Root 19 : 75.063331779128190 + Root 20 : 75.063331779128300 + Root 21 : 76.275929833503030 + Root 22 : 76.275929833503110 + Root 23 : 81.224819718494960 + Root 24 : 82.731863307136760 + Root 25 : 93.694813027111490 + Root 26 : 103.057900782172000 + Root 27 : 104.456242582011600 + Root 28 : 104.456242582031800 + Root 29 : 117.587178526123600 + Root 30 : 117.587178526129100 + Root 31 : 136.259885548486900 + Root 32 : 152.199366186149300 + Root 33 : 152.199366186188300 + Root 34 : 152.285866180500900 + Root 35 : 157.334656918176200 + Root 36 : 157.334656918176400 + Root 37 : 184.494187098450000 + Root 38 : 184.494187098450100 + Root 39 : 193.083751832488800 + Root 40 : 193.083751832489900 + Iteration 2 Dimension 67 NMult 40 NNew 27 + CISAX will form 27 AO SS matrices at one time. + NMat= 27 NSing= 27 JSym2X= 0. + Root 1 has converged. + Root 2 has converged. + New state 3 was old state 4 + Root 3 not converged, maximum delta is 0.389111220631532 + New state 4 was old state 3 + Root 4 not converged, maximum delta is 0.389111220631533 + Root 5 not converged, maximum delta is 0.001092642770998 + Root 6 not converged, maximum delta is 0.409411142662328 + Root 7 not converged, maximum delta is 0.409411142662327 + Root 8 has converged. + Root 9 not converged, maximum delta is 0.001690911460369 + Root 10 has converged. + Excitation Energies [eV] at current iteration: + Root 1 : 15.352840367563500 Change is -0.000077988680735 + Root 2 : 16.971701317814440 Change is -0.000373303894814 + Root 3 : 21.553372137934920 Change is -0.000207505093931 + Root 4 : 21.553372137935060 Change is -0.000207505093586 + Root 5 : 24.949626775793720 Change is -0.000490651824954 + Root 6 : 29.853730530179540 Change is -0.000030000327708 + Root 7 : 29.853730530179750 Change is -0.000030000327514 + Root 8 : 29.925931085737980 Change is -0.000132718398074 + Root 9 : 36.251558108854650 Change is -0.001584424727406 + Root 10 : 38.184384194355260 Change is -0.000097354753715 + Root 11 : 47.913390411879850 Change is -0.002005002832044 + Root 12 : 53.021269157992720 Change is -0.001495719262243 + Root 13 : 53.021269157993470 Change is -0.001495719262653 + Root 14 : 58.573047850838210 Change is -0.000840596389447 + Root 15 : 58.573047850838310 Change is -0.000840596389314 + Root 16 : 64.695466909413160 Change is -0.001081675776763 + Root 17 : 66.559729990351680 Change is -0.000333803933654 + Root 18 : 66.559729990351810 Change is -0.000333803933569 + Root 19 : 75.062752643050170 Change is -0.000579136078019 + Root 20 : 75.062752643050270 Change is -0.000579136078043 + Root 21 : 76.275007173204600 Change is -0.000922660298516 + Root 22 : 76.275007173204740 Change is -0.000922660298299 + Root 23 : 81.224713167651030 Change is -0.000106550843930 + Root 24 : 82.725036420127400 Change is -0.006826887009369 + Root 25 : 93.685467124809550 Change is -0.009345902301939 + Root 26 : 103.056008536996000 Change is -0.001892245175997 + Root 27 : 104.454984273685800 Change is -0.001258308325849 + Root 28 : 104.454984273706100 Change is -0.001258308325741 + Root 29 : 117.580377771595700 Change is -0.006800754527962 + Root 30 : 117.580377771601100 Change is -0.006800754528059 + Root 31 : 136.252992381305900 Change is -0.006893167181060 + Root 32 : 152.196497109780500 Change is -0.002869076368876 + Root 33 : 152.196497109819300 Change is -0.002869076368972 + Root 34 : 152.282522074829700 Change is -0.003344105671141 + Root 35 : 157.334656918176300 Change is 0.000000000000121 + Root 36 : 157.334656918176400 Change is -0.000000000000024 + Root 37 : 184.489677905236100 Change is -0.004509193213953 + Root 38 : 184.489677905236400 Change is -0.004509193213736 + Root 39 : 193.083751832488800 Change is -0.000000000000048 + Root 40 : 193.083751832489700 Change is -0.000000000000193 + Convergence achieved on expansion vectors. + *********************************************************************** + Excited states from singles matrix: + *********************************************************************** + + 1PDM for each excited state written to RWF 633 + Ground to excited state transition densities written to RWF 633 + Ground to excited state transition electric dipole moments (Au): + state X Y Z Dip. S. Osc. + 1 0.0000 0.0000 0.9953 0.9906 0.3726 + 2 0.0000 0.0000 0.0000 0.0000 0.0000 + 3 -0.4795 0.9842 0.0000 1.1987 0.6330 + 4 0.9842 0.4795 0.0000 1.1987 0.6330 + 5 0.0000 0.0000 0.7138 0.5096 0.3115 + 6 0.0000 0.0000 0.0000 0.0000 0.0000 + 7 0.0000 0.0000 0.0000 0.0000 0.0000 + 8 0.0000 0.0000 0.0000 0.0000 0.0000 + 9 0.0000 0.0000 0.0000 0.0000 0.0000 + 10 0.0000 0.0000 -0.1049 0.0110 0.0103 + Ground to excited state transition velocity dipole moments (Au): + state X Y Z Dip. S. Osc. + 1 0.0000 0.0000 -0.4939 0.2439 0.2882 + 2 0.0000 0.0000 0.0000 0.0000 0.0000 + 3 0.3231 -0.6632 0.0000 0.5442 0.4581 + 4 -0.6632 -0.3231 0.0000 0.5442 0.4581 + 5 0.0000 0.0000 -0.5566 0.3098 0.2253 + 6 0.0000 0.0000 0.0000 0.0000 0.0000 + 7 0.0000 0.0000 0.0000 0.0000 0.0000 + 8 0.0000 0.0000 0.0000 0.0000 0.0000 + 9 0.0000 0.0000 0.0000 0.0000 0.0000 + 10 0.0000 0.0000 0.1203 0.0145 0.0069 + Ground to excited state transition magnetic dipole moments (Au): + state X Y Z + 1 0.0000 0.0000 0.0000 + 2 0.0000 0.0000 0.0000 + 3 0.3446 0.1679 0.0000 + 4 0.1679 -0.3446 0.0000 + 5 0.0000 0.0000 0.0000 + 6 0.0727 0.0454 0.0000 + 7 0.0454 -0.0727 0.0000 + 8 0.0000 0.0000 0.0000 + 9 0.0000 0.0000 0.0000 + 10 0.0000 0.0000 0.0000 + Ground to excited state transition velocity quadrupole moments (Au): + state XX YY ZZ XY XZ YZ + 1 0.0000 0.0000 -0.5133 0.0000 0.0000 0.0000 + 2 -0.6321 -0.6321 -0.5758 0.0000 0.0000 0.0000 + 3 0.0000 0.0000 0.0000 0.0000 0.1679 -0.3446 + 4 0.0000 0.0000 0.0000 0.0000 -0.3446 -0.1679 + 5 0.0000 0.0000 -0.5785 0.0000 0.0000 0.0000 + 6 0.0000 0.0000 0.0000 0.0000 0.5824 -0.9334 + 7 0.0000 0.0000 0.0000 0.0000 -0.9334 -0.5824 + 8 0.3801 0.3801 -1.4326 0.0000 0.0000 0.0000 + 9 0.6729 0.6729 -0.0410 0.0000 0.0000 0.0000 + 10 0.0000 0.0000 0.1251 0.0000 0.0000 0.0000 + <0|del|b> * + <0|del|b> * + Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss) + state XX YY ZZ R(velocity) E-M Angle + 1 0.0000 0.0000 0.0000 0.0000 90.00 + 2 0.0000 0.0000 0.0000 0.0000 90.00 + 3 0.0000 0.0000 0.0000 0.0000 90.00 + 4 0.0000 0.0000 0.0000 0.0000 90.00 + 5 0.0000 0.0000 0.0000 0.0000 90.00 + 6 0.0000 0.0000 0.0000 0.0000 90.00 + 7 0.0000 0.0000 0.0000 0.0000 90.00 + 8 0.0000 0.0000 0.0000 0.0000 90.00 + 9 0.0000 0.0000 0.0000 0.0000 90.00 + 10 0.0000 0.0000 0.0000 0.0000 90.00 + 1/2[<0|r|b>* + (<0|rxdel|b>*)*] + Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss) + state XX YY ZZ R(length) + 1 0.0000 0.0000 0.0000 0.0000 + 2 0.0000 0.0000 0.0000 0.0000 + 3 116.8689 -116.8632 0.0000 0.0019 + 4 -116.8632 116.8689 0.0000 0.0019 + 5 0.0000 0.0000 0.0000 0.0000 + 6 0.0000 0.0000 0.0000 0.0000 + 7 0.0000 0.0000 0.0000 0.0000 + 8 0.0000 0.0000 0.0000 0.0000 + 9 0.0000 0.0000 0.0000 0.0000 + 10 0.0000 0.0000 0.0000 0.0000 + 1/2[<0|del|b>* + (<0|r|b>*)*] (Au) + state X Y Z Dip. S. Osc.(frdel) + 1 0.0000 0.0000 -0.4915 0.4915 0.3277 + 2 0.0000 0.0000 0.0000 0.0000 0.0000 + 3 -0.1549 -0.6527 0.0000 0.8077 0.5384 + 4 -0.6527 -0.1549 0.0000 0.8077 0.5384 + 5 0.0000 0.0000 -0.3974 0.3974 0.2649 + 6 0.0000 0.0000 0.0000 0.0000 0.0000 + 7 0.0000 0.0000 0.0000 0.0000 0.0000 + 8 0.0000 0.0000 0.0000 0.0000 0.0000 + 9 0.0000 0.0000 0.0000 0.0000 0.0000 + 10 0.0000 0.0000 -0.0126 0.0126 0.0084 + + Excitation energies and oscillator strengths: + + Excited state symmetry could not be determined. + Excited State 1: Singlet-?Sym 15.3528 eV 80.76 nm f=0.3726 =0.000 + 1 -> 2 0.70100 + + Excited state symmetry could not be determined. + Excited State 2: Singlet-?Sym 16.9717 eV 73.05 nm f=0.0000 =0.000 + 1 -> 3 0.70660 + + Excited state symmetry could not be determined. + Excited State 3: Singlet-?Sym 21.5534 eV 57.52 nm f=0.6330 =0.000 + 1 -> 4 0.62507 + 1 -> 5 -0.33012 + + Excited state symmetry could not be determined. + Excited State 4: Singlet-?Sym 21.5534 eV 57.52 nm f=0.6330 =0.000 + 1 -> 4 0.33012 + 1 -> 5 0.62507 + + Excited state symmetry could not be determined. + Excited State 5: Singlet-?Sym 24.9496 eV 49.69 nm f=0.3115 =0.000 + 1 -> 6 0.70027 + + Excited state symmetry could not be determined. + Excited State 6: Singlet-?Sym 29.8537 eV 41.53 nm f=0.0000 =0.000 + 1 -> 8 0.67515 + 1 -> 9 -0.20809 + + Excited state symmetry could not be determined. + Excited State 7: Singlet-?Sym 29.8537 eV 41.53 nm f=0.0000 =0.000 + 1 -> 8 0.20809 + 1 -> 9 0.67515 + + Excited state symmetry could not be determined. + Excited State 8: Singlet-?Sym 29.9259 eV 41.43 nm f=0.0000 =0.000 + 1 -> 7 0.70078 + + Excited state symmetry could not be determined. + Excited State 9: Singlet-?Sym 36.2516 eV 34.20 nm f=0.0000 =0.000 + 1 -> 10 0.70088 + + Excited state symmetry could not be determined. + Excited State 10: Singlet-?Sym 38.1844 eV 32.47 nm f=0.0103 =0.000 + 1 -> 11 0.70656 + This state for optimization and/or second-order correction. + Total Energy, E(CIS) = 0.306826813620 + Copying the excited state density for this state as the 1-particle RhoCI density. + SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 10 LETran= 190. + Leave Link 914 at Fri Dec 4 12:12:05 2020, MaxMem= 33554432 cpu: 0.7 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) + Windowed orbitals will be sorted by symmetry type. + Range of M.O.s used for correlation: 1 70 + NBasis= 70 NAE= 1 NBE= 1 NFC= 0 NFV= 0 + NROrb= 70 NOA= 1 NOB= 1 NVA= 69 NVB= 69 + + **** Warning!!: The largest alpha MO coefficient is 0.11441275D+03 + + Leave Link 801 at Fri Dec 4 12:12:05 2020, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe) + Closed-shell transformation, MDV= 33554432 ITran=4 ISComp=1. + Semi-Direct transformation. + ModeAB= 2 MOrb= 1 LenV= 33275767 + LASXX= 166635 LTotXX= 166635 LenRXX= 166635 + LTotAB= 173881 MaxLAS= 173950 LenRXY= 173950 + NonZer= 333270 LenScr= 917504 LnRSAI= 0 + LnScr1= 0 LExtra= 0 Total= 1258089 + MaxDsk= -1 SrtSym= F ITran= 4 + DoSDTr: NPSUse= 1 + JobTyp=0 Pass 1: I= 1 to 1. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Complete sort for second half transformation. + Second half transformation complete. + Spin components of T(2) and E(2): + alpha-alpha T2 = 0.0000000000D+00 E2= 0.0000000000D+00 + alpha-beta T2 = 0.8419498934D-02 E2= -0.3287717649D-01 + beta-beta T2 = 0.0000000000D+00 E2= 0.0000000000D+00 + ANorm= 0.1004200926D+01 + E2 = -0.3287717649D-01 EUMP2 = -0.11293007227208D+01 + Leave Link 804 at Fri Dec 4 12:12:06 2020, MaxMem= 33554432 cpu: 0.3 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe) + CIDS: MDV= 33554432. + IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0 + Using DD3R+UMP44R for 1st iteration, S=T. + Using DD4RQ for 2nd and later iterations. + Keep R2 and R3 ints in memory in canonical form, NReq=8119048. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 2485 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Coupled Cluster theory with single and double substitutions + =========================================================== + Iterations= 50 Convergence= 0.100D-07 + Iteration Nr. 1 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + MP4(R+Q)= 0.27680935D-03 + Maximum subspace dimension= 5 + Norm of the A-vectors is 2.0035911D-02 conv= 1.00D-06. + RLE energy= -0.0377888859 + E3= -0.45514279D-02 EUMP3= -0.11338521507D+01 + E4(DQ)= -0.10810632D-02 UMP4(DQ)= -0.11349332139D+01 + E4(SDQ)= -0.11167162D-02 UMP4(SDQ)= -0.11349688669D+01 + VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: + DE(Corr)= -0.37150474E-01 E(Corr)= -1.1335740199 + NORM(A)= 0.10061761D+01 + Iteration Nr. 2 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Norm of the A-vectors is 4.0776439D-03 conv= 1.00D-06. + RLE energy= -0.0388932928 + DE(Corr)= -0.38586464E-01 E(CORR)= -1.1350100099 Delta=-1.44D-03 + NORM(A)= 0.10066931D+01 + Iteration Nr. 3 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Norm of the A-vectors is 5.4848922D-04 conv= 1.00D-06. + RLE energy= -0.0389045780 + DE(Corr)= -0.38889871E-01 E(CORR)= -1.1353134171 Delta=-3.03D-04 + NORM(A)= 0.10067200D+01 + Iteration Nr. 4 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Norm of the A-vectors is 9.3894588D-05 conv= 1.00D-06. + RLE energy= -0.0389073606 + DE(Corr)= -0.38906115E-01 E(CORR)= -1.1353296616 Delta=-1.62D-05 + NORM(A)= 0.10067235D+01 + Iteration Nr. 5 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Norm of the A-vectors is 9.8294708D-06 conv= 1.00D-06. + RLE energy= -0.0389070045 + DE(Corr)= -0.38907076E-01 E(CORR)= -1.1353306225 Delta=-9.61D-07 + NORM(A)= 0.10067234D+01 + Iteration Nr. 6 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Norm of the A-vectors is 1.4021744D-06 conv= 1.00D-06. + RLE energy= -0.0389070235 + DE(Corr)= -0.38907011E-01 E(CORR)= -1.1353305575 Delta= 6.50D-08 + NORM(A)= 0.10067234D+01 + Iteration Nr. 7 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Norm of the A-vectors is 2.5053970D-07 conv= 1.00D-06. + RLE energy= -0.0389070137 + DE(Corr)= -0.38907014E-01 E(CORR)= -1.1353305599 Delta=-2.40D-09 + NORM(A)= 0.10067234D+01 + CI/CC converged in 7 iterations to DelEn=-2.40D-09 Conv= 1.00D-08 ErrA1= 2.51D-07 Conv= 1.00D-06 + Largest amplitude= 3.80D-02 + + Z-AMPLITUDE ITERATIONS + + + ====================================== + + EOM-CCSD + + ====================================== + + Processing Closed Shell Singlets + + ***************************************************** + Starting Irrep 1 + Dimension of the space: + Singles AA= 69, Singles BB= 69, Doubles AA= 0, + Doubles AB= 4761, Doubles BB= 0, Total= 4830 + EnOnly = T DoTwo = F, DoSame = F, DoRgt = T, DoLft = F, DoTrip = F, + MSek = 10, InMSek = 10, MConv = 10, MaxMI = 200, Conv = 1.00D-05 + + Right Eigenvector. + + Vector Nr. 1 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 2 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 3 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 4 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 5 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 6 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 7 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 8 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 9 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 10 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 10, NOld= 0, NNew= 10 + Right eigenvalues (eV) at iteration 1 + Root 1 = 16.392902135866 + Root 2 = 18.005681373443 + Root 3 = 22.589268783892 + Root 4 = 22.589268783892 + Root 5 = 25.997155398438 + Root 6 = 30.892789081312 + Root 7 = 30.892789081312 + Root 8 = 30.968299258042 + Root 9 = 37.292497355952 + Root 10 = 39.224609372998 + Right complex eigenvalues found among the MSek states: 4 + Norms of the Right Residuals + Root I= 1 Norm= 3.82D-01 Max= 1.20D-01 + Root I= 2 Norm= 3.96D-01 Max= 2.02D-01 + Root I= 3 Norm= 4.48D-01 Max= 1.48D-01 + Root I= 4 Norm= 4.48D-01 Max= 1.48D-01 + Root I= 5 Norm= 4.88D-01 Max= 1.15D-01 + Root I= 6 Norm= 3.87D-01 Max= 9.61D-02 + Root I= 7 Norm= 3.87D-01 Max= 1.01D-01 + Root I= 8 Norm= 4.09D-01 Max= 1.55D-01 + Root I= 9 Norm= 5.07D-01 Max= 1.77D-01 + Root I= 10 Norm= 3.52D-01 Max= 1.11D-01 + Root I= 11 Norm= 9.43D-01 Max= 7.96D-01 + Root I= 12 Norm= 9.43D-01 Max= 7.97D-01 + Root I= 13 Norm= 1.20D+00 Max= 8.89D-01 + Root I= 14 Norm= 1.20D+00 Max= 9.30D-01 + New vectors created: 14 + + Right Eigenvector. + + Vector Nr. 11 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 12 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 13 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 14 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 15 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 16 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 17 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 18 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 19 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 20 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 21 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 22 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 23 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 24 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 24, NOld= 10, NNew= 14 + Right eigenvalues (eV) at iteration 2 + Root 1 = 15.196325539414 + Root 2 = 16.788104830650 + Root 3 = 21.255596022145 + Root 4 = 21.255596022145 + Root 5 = 24.832225702818 + Root 6 = 29.492883817140 + Root 7 = 29.492883817140 + Root 8 = 29.525955308273 + Root 9 = 35.941603960331 + Root 10 = 38.069767450581 + Right complex eigenvalues found among the MSek states: 4 + Norms of the Right Residuals + Root I= 1 Norm= 1.01D-01 Max= 2.34D-02 + Root I= 2 Norm= 1.00D-01 Max= 2.89D-02 + Root I= 3 Norm= 1.12D-01 Max= 2.04D-02 + Root I= 4 Norm= 1.12D-01 Max= 2.33D-02 + Root I= 5 Norm= 1.18D-01 Max= 1.65D-02 + Root I= 6 Norm= 1.35D-01 Max= 2.46D-02 + Root I= 7 Norm= 1.35D-01 Max= 2.29D-02 + Root I= 8 Norm= 1.44D-01 Max= 3.27D-02 + Root I= 9 Norm= 1.31D-01 Max= 2.36D-02 + Root I= 10 Norm= 9.94D-02 Max= 2.17D-02 + Root I= 11 Norm= 8.30D-01 Max= 6.63D-01 + Root I= 12 Norm= 8.30D-01 Max= 7.88D-01 + Root I= 13 Norm= 1.20D+00 Max= 1.13D+00 + Root I= 14 Norm= 1.20D+00 Max= 8.61D-01 + New vectors created: 14 + + Right Eigenvector. + + Vector Nr. 25 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 26 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 27 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 28 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 29 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 30 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 31 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 32 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 33 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 34 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 35 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 36 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 37 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 38 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 38, NOld= 24, NNew= 14 + Right eigenvalues (eV) at iteration 3 + Root 1 = 15.144536979506 + Root 2 = 16.738193061476 + Root 3 = 21.203260244846 + Root 4 = 21.203260244846 + Root 5 = 24.783326145825 + Root 6 = 29.385341138781 + Root 7 = 29.395294396849 + Root 8 = 29.395294396849 + Root 9 = 35.843814470840 + Root 10 = 38.001299086243 + Right complex eigenvalues found among the MSek states: 4 + Norms of the Right Residuals + Root I= 1 Norm= 1.75D-02 Max= 3.25D-03 + Root I= 2 Norm= 1.62D-02 Max= 5.89D-03 + Root I= 3 Norm= 1.61D-02 Max= 3.34D-03 + Root I= 4 Norm= 1.61D-02 Max= 3.76D-03 + Root I= 5 Norm= 1.96D-02 Max= 3.50D-03 + Root I= 6 Norm= 5.39D-02 Max= 1.07D-02 + Root I= 7 Norm= 2.79D-02 Max= 6.79D-03 + Root I= 8 Norm= 2.79D-02 Max= 6.79D-03 + Root I= 9 Norm= 4.04D-02 Max= 1.54D-02 + Root I= 10 Norm= 3.68D-02 Max= 7.88D-03 + Root I= 11 Norm= 8.36D-01 Max= 6.86D-01 + Root I= 12 Norm= 8.36D-01 Max= 8.05D-01 + Root I= 13 Norm= 1.09D+00 Max= 7.81D-01 + Root I= 14 Norm= 1.09D+00 Max= 7.86D-01 + New vectors created: 14 + + Right Eigenvector. + + Vector Nr. 39 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 40 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 41 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 42 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 43 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 44 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 45 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 46 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 47 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 48 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 49 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 50 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 51 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 52 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 52, NOld= 38, NNew= 14 + Right eigenvalues (eV) at iteration 4 + Root 1 = 15.142993132416 + Root 2 = 16.736847061997 + Root 3 = 21.202460336048 + Root 4 = 21.202460336048 + Root 5 = 24.781401213930 + Root 6 = 29.358985513092 + Root 7 = 29.391846272762 + Root 8 = 29.391846272762 + Root 9 = 35.830139342882 + Root 10 = 37.937308656419 + Right complex eigenvalues found among the MSek states: 4 + Norms of the Right Residuals + Root I= 1 Norm= 2.85D-03 Max= 3.61D-04 + Root I= 2 Norm= 2.90D-03 Max= 7.34D-04 + Root I= 3 Norm= 2.22D-03 Max= 3.74D-04 + Root I= 4 Norm= 2.22D-03 Max= 3.63D-04 + Root I= 5 Norm= 3.94D-03 Max= 4.89D-04 + Root I= 6 Norm= 2.52D-02 Max= 4.79D-03 + Root I= 7 Norm= 6.25D-03 Max= 1.37D-03 + Root I= 8 Norm= 6.25D-03 Max= 1.22D-03 + Root I= 9 Norm= 1.83D-02 Max= 4.09D-03 + Root I= 10 Norm= 7.13D-02 Max= 1.21D-02 + Root I= 11 Norm= 8.24D-01 Max= 7.48D-01 + Root I= 12 Norm= 8.24D-01 Max= 7.90D-01 + Root I= 13 Norm= 1.20D+00 Max= 8.54D-01 + Root I= 14 Norm= 1.20D+00 Max= 1.10D+00 + New vectors created: 14 + + Right Eigenvector. + + Vector Nr. 53 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 54 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 55 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 56 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 57 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 58 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 59 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 60 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 61 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 62 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 63 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 64 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 65 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 66 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 66, NOld= 52, NNew= 14 + Right eigenvalues (eV) at iteration 5 + Root 1 = 15.142949606659 + Root 2 = 16.736783056016 + Root 3 = 21.202429799891 + Root 4 = 21.202429799891 + Root 5 = 24.781344197629 + Root 6 = 29.356685901127 + Root 7 = 29.391577528060 + Root 8 = 29.391577528060 + Root 9 = 35.827574530286 + Root 10 = 37.781042745194 + Right complex eigenvalues found among the MSek states: 4 + Norms of the Right Residuals + Root I= 1 Norm= 3.03D-04 Max= 3.82D-05 + Root I= 2 Norm= 3.83D-04 Max= 6.92D-05 + Root I= 3 Norm= 3.04D-04 Max= 3.86D-05 + Root I= 4 Norm= 3.04D-04 Max= 4.56D-05 + Root I= 5 Norm= 4.26D-04 Max= 8.22D-05 + Root I= 6 Norm= 4.72D-03 Max= 9.34D-04 + Root I= 7 Norm= 7.67D-04 Max= 1.20D-04 + Root I= 8 Norm= 7.67D-04 Max= 1.23D-04 + Root I= 9 Norm= 8.51D-03 Max= 1.82D-03 + Root I= 10 Norm= 2.62D-01 Max= 6.65D-02 + Root I= 11 Norm= 9.17D-01 Max= 8.16D-01 + Root I= 12 Norm= 9.17D-01 Max= 8.08D-01 + Root I= 13 Norm= 1.09D+00 Max= 8.39D-01 + Root I= 14 Norm= 1.09D+00 Max= 8.61D-01 + New vectors created: 14 + + Right Eigenvector. + + Vector Nr. 67 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 68 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 69 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 70 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 71 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 72 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 73 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 74 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 75 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 76 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 77 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 78 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 79 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 80 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 80, NOld= 66, NNew= 14 + Right eigenvalues (eV) at iteration 6 + Root 1 = 15.142947309464 + Root 2 = 16.736782592972 + Root 3 = 21.202428607073 + Root 4 = 21.202428607073 + Root 5 = 24.781345882904 + Root 6 = 29.356671837580 + Root 7 = 29.391585139929 + Root 8 = 29.391585139929 + Root 9 = 35.826901800990 + Root 10 = 36.722368335489 + Right complex eigenvalues found among the MSek states: 4 + Norms of the Right Residuals + Root I= 1 Norm= 3.50D-05 Max= 6.05D-06 + Root I= 2 Norm= 3.82D-05 Max= 9.94D-06 + Root I= 3 Norm= 2.57D-05 Max= 4.49D-06 + Root I= 4 Norm= 2.57D-05 Max= 4.57D-06 + Root I= 5 Norm= 4.64D-05 Max= 6.80D-06 + Root I= 6 Norm= 8.84D-04 Max= 1.73D-04 + Root I= 7 Norm= 1.18D-04 Max= 2.88D-05 + Root I= 8 Norm= 1.18D-04 Max= 3.75D-05 + Root I= 9 Norm= 4.32D-03 Max= 1.19D-03 + Root I= 10 Norm= 8.84D-02 Max= 2.40D-02 + Root I= 11 Norm= 7.92D-01 Max= 7.60D-01 + Root I= 12 Norm= 7.92D-01 Max= 7.58D-01 + Root I= 13 Norm= 1.23D+00 Max= 1.02D+00 + Root I= 14 Norm= 1.23D+00 Max= 1.14D+00 + New vectors created: 14 + + Right Eigenvector. + + Vector Nr. 81 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 82 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 83 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 84 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 85 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 86 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 87 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 88 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 89 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 90 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 91 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 92 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 93 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 94 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 94, NOld= 80, NNew= 14 + Right eigenvalues (eV) at iteration 7 + Root 1 = 15.142947128478 + Root 2 = 16.736782436147 + Root 3 = 21.202428556882 + Root 4 = 21.202428556882 + Root 5 = 24.781345886452 + Root 6 = 29.356673485524 + Root 7 = 29.391584255919 + Root 8 = 29.391584255919 + Root 9 = 35.826764874472 + Root 10 = 36.625519416216 + Norms of the Right Residuals + Root I= 1 Norm= 4.27D-06 Max= 6.89D-07 + Root I= 2 Norm= 5.27D-06 Max= 7.88D-07 + Root I= 3 Norm= 2.79D-06 Max= 4.57D-07 + Root I= 4 Norm= 2.79D-06 Max= 4.66D-07 + Root I= 5 Norm= 6.24D-06 Max= 1.23D-06 + Root I= 6 Norm= 1.85D-04 Max= 3.18D-05 + Root I= 7 Norm= 1.60D-05 Max= 3.62D-06 + Root I= 8 Norm= 1.60D-05 Max= 4.12D-06 + Root I= 9 Norm= 1.59D-03 Max= 2.74D-04 + Root I= 10 Norm= 3.12D-02 Max= 5.41D-03 + New vectors created: 7 + + Right Eigenvector. + + Vector Nr. 95 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 96 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 97 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 98 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 99 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 100 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 101 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 101, NOld= 94, NNew= 7 + Right eigenvalues (eV) at iteration 8 + Root 1 = 15.142947128478 + Root 2 = 16.736782455408 + Root 3 = 21.202428576239 + Root 4 = 21.202428576326 + Root 5 = 24.781345886452 + Root 6 = 29.356673148704 + Root 7 = 29.391584140557 + Root 8 = 29.391584140557 + Root 9 = 35.826745622478 + Root 10 = 36.619214496815 + Norms of the Right Residuals + Root I= 1 Norm= 4.27D-06 Max= 6.89D-07 + Root I= 2 Norm= 2.96D-06 Max= 5.64D-07 + Root I= 3 Norm= 3.64D-07 Max= 4.01D-08 + Root I= 4 Norm= 3.86D-07 Max= 4.85D-08 + Root I= 5 Norm= 6.24D-06 Max= 1.23D-06 + Root I= 6 Norm= 1.71D-05 Max= 3.45D-06 + Root I= 7 Norm= 2.49D-06 Max= 3.56D-07 + Root I= 8 Norm= 2.50D-06 Max= 3.57D-07 + Root I= 9 Norm= 1.75D-04 Max= 3.63D-05 + Root I= 10 Norm= 3.53D-03 Max= 8.20D-04 + New vectors created: 7 + + Right Eigenvector. + + Vector Nr. 102 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 103 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 104 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 105 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 106 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 107 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 108 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 108, NOld= 101, NNew= 7 + Right eigenvalues (eV) at iteration 9 + Root 1 = 15.142947128478 + Root 2 = 16.736782455588 + Root 3 = 21.202428574258 + Root 4 = 21.202428574732 + Root 5 = 24.781345886452 + Root 6 = 29.356673325024 + Root 7 = 29.391584137122 + Root 8 = 29.391584137311 + Root 9 = 35.826744426136 + Root 10 = 36.619168083483 + Norms of the Right Residuals + Root I= 1 Norm= 4.27D-06 Max= 6.89D-07 + Root I= 2 Norm= 2.95D-06 Max= 5.76D-07 + Root I= 3 Norm= 1.74D-07 Max= 2.73D-08 + Root I= 4 Norm= 2.38D-07 Max= 3.46D-08 + Root I= 5 Norm= 6.24D-06 Max= 1.23D-06 + Root I= 6 Norm= 1.68D-06 Max= 2.83D-07 + Root I= 7 Norm= 3.43D-07 Max= 4.10D-08 + Root I= 8 Norm= 3.89D-07 Max= 5.33D-08 + Root I= 9 Norm= 2.35D-05 Max= 4.36D-06 + Root I= 10 Norm= 4.77D-04 Max= 9.24D-05 + New vectors created: 6 + + Right Eigenvector. + + Vector Nr. 109 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 110 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 111 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 112 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 113 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 114 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 114, NOld= 108, NNew= 6 + Right eigenvalues (eV) at iteration 10 + Root 1 = 15.142947128479 + Root 2 = 16.736782455852 + Root 3 = 21.202428574241 + Root 4 = 21.202428574356 + Root 5 = 24.781345886452 + Root 6 = 29.356673355123 + Root 7 = 29.391584137760 + Root 8 = 29.391584137760 + Root 9 = 35.826744712394 + Root 10 = 36.619180162064 + Norms of the Right Residuals + Root I= 1 Norm= 4.27D-06 Max= 6.89D-07 + Root I= 2 Norm= 2.84D-06 Max= 5.52D-07 + Root I= 3 Norm= 1.81D-07 Max= 2.76D-08 + Root I= 4 Norm= 2.24D-07 Max= 3.29D-08 + Root I= 5 Norm= 6.24D-06 Max= 1.23D-06 + Root I= 6 Norm= 8.48D-07 Max= 1.32D-07 + Root I= 7 Norm= 2.19D-07 Max= 3.44D-08 + Root I= 8 Norm= 2.29D-07 Max= 3.50D-08 + Root I= 9 Norm= 3.42D-06 Max= 6.10D-07 + Root I= 10 Norm= 7.04D-05 Max= 1.27D-05 + New vectors created: 5 + + Right Eigenvector. + + Vector Nr. 115 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 116 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 117 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 118 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 119 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 119, NOld= 114, NNew= 5 + Right eigenvalues (eV) at iteration 11 + Root 1 = 15.142947128478 + Root 2 = 16.736782457137 + Root 3 = 21.202428574178 + Root 4 = 21.202428574263 + Root 5 = 24.781345886452 + Root 6 = 29.356673355219 + Root 7 = 29.391584138080 + Root 8 = 29.391584138080 + Root 9 = 35.826744708889 + Root 10 = 36.619177305161 + Norms of the Right Residuals + Root I= 1 Norm= 4.27D-06 Max= 6.89D-07 + Root I= 2 Norm= 2.82D-06 Max= 5.13D-07 + Root I= 3 Norm= 1.97D-07 Max= 2.52D-08 + Root I= 4 Norm= 2.39D-07 Max= 3.69D-08 + Root I= 5 Norm= 6.24D-06 Max= 1.23D-06 + Root I= 6 Norm= 8.42D-07 Max= 1.45D-07 + Root I= 7 Norm= 1.97D-07 Max= 2.85D-08 + Root I= 8 Norm= 2.21D-07 Max= 3.72D-08 + Root I= 9 Norm= 4.32D-07 Max= 8.69D-08 + Root I= 10 Norm= 9.37D-06 Max= 1.77D-06 + New vectors created: 5 + + Right Eigenvector. + + Vector Nr. 120 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 121 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 122 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 123 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 124 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 124, NOld= 119, NNew= 5 + Right eigenvalues (eV) at iteration 12 + Root 1 = 15.142947128478 + Root 2 = 16.736782456680 + Root 3 = 21.202428574147 + Root 4 = 21.202428574231 + Root 5 = 24.781345886452 + Root 6 = 29.356673354947 + Root 7 = 29.391584138207 + Root 8 = 29.391584138207 + Root 9 = 35.826744709101 + Root 10 = 36.619177026012 + Norms of the Right Residuals + Root I= 1 Norm= 4.27D-06 Max= 6.89D-07 + Root I= 2 Norm= 2.84D-06 Max= 5.06D-07 + Root I= 3 Norm= 1.79D-07 Max= 2.49D-08 + Root I= 4 Norm= 2.21D-07 Max= 3.23D-08 + Root I= 5 Norm= 6.24D-06 Max= 1.23D-06 + Root I= 6 Norm= 8.41D-07 Max= 1.46D-07 + Root I= 7 Norm= 2.54D-07 Max= 4.23D-08 + Root I= 8 Norm= 2.57D-07 Max= 4.75D-08 + Root I= 9 Norm= 2.41D-07 Max= 4.04D-08 + Root I= 10 Norm= 1.38D-06 Max= 3.46D-07 + New vectors created: 3 + + Right Eigenvector. + + Vector Nr. 125 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 126 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 127 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 127, NOld= 124, NNew= 3 + Right eigenvalues (eV) at iteration 13 + Root 1 = 15.142947128479 + Root 2 = 16.736782456680 + Root 3 = 21.202428574135 + Root 4 = 21.202428574186 + Root 5 = 24.781345886452 + Root 6 = 29.356673354947 + Root 7 = 29.391584138201 + Root 8 = 29.391584138201 + Root 9 = 35.826744709101 + Root 10 = 36.619177026012 + Norms of the Right Residuals + Root I= 1 Norm= 4.27D-06 Max= 6.89D-07 + Root I= 2 Norm= 2.84D-06 Max= 5.06D-07 + Root I= 3 Norm= 1.70D-07 Max= 2.69D-08 + Root I= 4 Norm= 2.08D-07 Max= 2.92D-08 + Root I= 5 Norm= 6.24D-06 Max= 1.23D-06 + Root I= 6 Norm= 8.41D-07 Max= 1.46D-07 + Root I= 7 Norm= 1.96D-07 Max= 2.80D-08 + Root I= 8 Norm= 1.83D-07 Max= 2.62D-08 + Root I= 9 Norm= 2.41D-07 Max= 4.04D-08 + Root I= 10 Norm= 1.38D-06 Max= 3.46D-07 + New vectors created: 2 + + Right Eigenvector. + + Vector Nr. 128 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 129 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 129, NOld= 127, NNew= 2 + Right eigenvalues (eV) at iteration 14 + Root 1 = 15.142947128478 + Root 2 = 16.736782456680 + Root 3 = 21.202428574137 + Root 4 = 21.202428574256 + Root 5 = 24.781345886452 + Root 6 = 29.356673354947 + Root 7 = 29.391584138194 + Root 8 = 29.391584138194 + Root 9 = 35.826744709101 + Root 10 = 36.619177026012 + Norms of the Right Residuals + Root I= 1 Norm= 4.27D-06 Max= 6.89D-07 + Root I= 2 Norm= 2.84D-06 Max= 5.06D-07 + Root I= 3 Norm= 1.64D-07 Max= 2.36D-08 + Root I= 4 Norm= 1.97D-07 Max= 2.77D-08 + Root I= 5 Norm= 6.24D-06 Max= 1.23D-06 + Root I= 6 Norm= 8.41D-07 Max= 1.46D-07 + Root I= 7 Norm= 1.95D-07 Max= 2.80D-08 + Root I= 8 Norm= 1.64D-07 Max= 2.19D-08 + Root I= 9 Norm= 2.41D-07 Max= 4.04D-08 + Root I= 10 Norm= 1.38D-06 Max= 3.46D-07 + New vectors created: 2 + + Right Eigenvector. + + Vector Nr. 130 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 131 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 131, NOld= 129, NNew= 2 + Right eigenvalues (eV) at iteration 15 + Root 1 = 15.142947128479 + Root 2 = 16.736782456680 + Root 3 = 21.202428574133 + Root 4 = 21.202428574265 + Root 5 = 24.781345886452 + Root 6 = 29.356673354947 + Root 7 = 29.391584138197 + Root 8 = 29.391584138197 + Root 9 = 35.826744709101 + Root 10 = 36.619177026012 + Norms of the Right Residuals + Root I= 1 Norm= 4.27D-06 Max= 6.89D-07 + Root I= 2 Norm= 2.84D-06 Max= 5.06D-07 + Root I= 3 Norm= 1.60D-07 Max= 2.26D-08 + Root I= 4 Norm= 1.92D-07 Max= 2.64D-08 + Root I= 5 Norm= 6.24D-06 Max= 1.23D-06 + Root I= 6 Norm= 8.41D-07 Max= 1.46D-07 + Root I= 7 Norm= 1.65D-07 Max= 2.34D-08 + Root I= 8 Norm= 1.46D-07 Max= 2.10D-08 + Root I= 9 Norm= 2.41D-07 Max= 4.04D-08 + Root I= 10 Norm= 1.38D-06 Max= 3.46D-07 + New vectors created: 0 + Final Eigenvalues for Irrep 1: + Root Hartree eV nm + 1 0.556493091499 15.142947128479 81.875863720629 + 2 0.615065464604 16.736782456680 74.078866629778 + 3 0.779174946884 21.202428574133 58.476408543717 + 4 0.779174946889 21.202428574265 58.476408543355 + 5 0.910697743764 24.781345886452 50.031256619432 + 6 1.078837941703 29.356673354947 42.233732018246 + 7 1.080120889437 29.391584138197 42.183567567857 + 8 1.080120889437 29.391584138197 42.183567567857 + 9 1.316608699241 35.826744709101 34.606601450593 + 10 1.345730052311 36.619177026012 33.857720902337 + + ============================================== + + EOM-CCSD transition properties + + ============================================== + + Excitation energies and oscillator strengths: + + ---------------------------------------------- + Excited State 1: Singlet-A 15.1429 eV 81.88 nm f=? + Right Eigenvector + Alpha Singles Amplitudes + I SymI A SymA Value + 1 1 2 1 -0.686224 + 1 1 6 1 -0.104293 + Beta Singles Amplitudes + I SymI A SymA Value + 1 1 2 1 -0.686224 + 1 1 6 1 -0.104293 + + ---------------------------------------------- + Excited State 2: Singlet-A 16.7368 eV 74.08 nm f=? + Right Eigenvector + Alpha Singles Amplitudes + I SymI A SymA Value + 1 1 3 1 0.691620 + Beta Singles Amplitudes + I SymI A SymA Value + 1 1 3 1 0.691620 + Alpha-Beta Doubles Amplitudes + I SymI J SymJ A SymA B SymB Value + 1 1 1 1 3 1 3 1 0.166732 + + ---------------------------------------------- + Excited State 3: Singlet-A 21.2024 eV 58.48 nm f=? + Right Eigenvector + Alpha Singles Amplitudes + I SymI A SymA Value + 1 1 4 1 -0.273849 + 1 1 5 1 -0.637617 + Beta Singles Amplitudes + I SymI A SymA Value + 1 1 4 1 -0.273849 + 1 1 5 1 -0.637617 + + ---------------------------------------------- + Excited State 4: Singlet-A 21.2024 eV 58.48 nm f=? + Right Eigenvector + Alpha Singles Amplitudes + I SymI A SymA Value + 1 1 4 1 -0.693891 + Beta Singles Amplitudes + I SymI A SymA Value + 1 1 4 1 -0.693891 + + ---------------------------------------------- + Excited State 5: Singlet-A 24.7813 eV 50.03 nm f=? + Right Eigenvector + Alpha Singles Amplitudes + I SymI A SymA Value + 1 1 2 1 0.103438 + 1 1 6 1 -0.688380 + Beta Singles Amplitudes + I SymI A SymA Value + 1 1 2 1 0.103438 + 1 1 6 1 -0.688380 + + ---------------------------------------------- + Excited State 6: Singlet-A 29.3567 eV 42.23 nm f=? + Right Eigenvector + Alpha Singles Amplitudes + I SymI A SymA Value + 1 1 7 1 -0.670170 + 1 1 10 1 -0.101275 + Beta Singles Amplitudes + I SymI A SymA Value + 1 1 7 1 -0.670170 + 1 1 10 1 -0.101275 + Alpha-Beta Doubles Amplitudes + I SymI J SymJ A SymA B SymB Value + 1 1 1 1 2 1 2 1 -0.128726 + 1 1 1 1 2 1 6 1 -0.108871 + 1 1 1 1 6 1 2 1 -0.108871 + + ---------------------------------------------- + Excited State 7: Singlet-A 29.3916 eV 42.18 nm f=? + Right Eigenvector + Alpha Singles Amplitudes + I SymI A SymA Value + 1 1 8 1 -0.685790 + Beta Singles Amplitudes + I SymI A SymA Value + 1 1 8 1 -0.685790 + + ---------------------------------------------- + Excited State 8: Singlet-A 29.3916 eV 42.18 nm f=? + Right Eigenvector + Alpha Singles Amplitudes + I SymI A SymA Value + 1 1 8 1 -0.249200 + 1 1 9 1 0.638932 + Beta Singles Amplitudes + I SymI A SymA Value + 1 1 8 1 -0.249200 + 1 1 9 1 0.638932 + + ---------------------------------------------- + Excited State 9: Singlet-A 35.8267 eV 34.61 nm f=? + Right Eigenvector + Alpha Singles Amplitudes + I SymI A SymA Value + 1 1 7 1 -0.118129 + 1 1 10 1 0.671987 + Beta Singles Amplitudes + I SymI A SymA Value + 1 1 7 1 -0.118129 + 1 1 10 1 0.671987 + Alpha-Beta Doubles Amplitudes + I SymI J SymJ A SymA B SymB Value + 1 1 1 1 3 1 3 1 0.123752 + 1 1 1 1 4 1 4 1 -0.126221 + 1 1 1 1 5 1 5 1 -0.126221 + + ---------------------------------------------- + Excited State 10: Singlet-A 36.6192 eV 33.86 nm f=? + Right Eigenvector + Alpha Singles Amplitudes + I SymI A SymA Value + 1 1 7 1 -0.130452 + Beta Singles Amplitudes + I SymI A SymA Value + 1 1 7 1 -0.130452 + Alpha-Beta Doubles Amplitudes + I SymI J SymJ A SymA B SymB Value + 1 1 1 1 2 1 2 1 0.732414 + 1 1 1 1 2 1 6 1 0.404040 + 1 1 1 1 2 1 12 1 0.111533 + 1 1 1 1 3 1 3 1 -0.151942 + 1 1 1 1 6 1 2 1 0.404040 + 1 1 1 1 6 1 6 1 0.125620 + 1 1 1 1 12 1 2 1 0.111533 + Total Energy, E(EOM-CCSD) = 0.210399492403 + SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=2 NState= 10 LETran= 350. + Discarding MO integrals. + Leave Link 913 at Fri Dec 4 12:13:12 2020, MaxMem= 33554432 cpu: 8.8 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l108.exe) + Variable Step Value + -------- ---- ----------- + 1 2 1.133836 + Leave Link 108 at Fri Dec 4 12:13:12 2020, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe) + --------------------------------------------------------------------------------------------------- + Z-MATRIX (ANGSTROMS AND DEGREES) + CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J + --------------------------------------------------------------------------------------------------- + 1 1 H + 2 2 H 1 0.600000( 1) + --------------------------------------------------------------------------------------------------- + Z-Matrix orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 0.000000 0.000000 0.600000 + --------------------------------------------------------------------- + Symmetry turned off by external request. + Stoichiometry H2 + Framework group D*H[C*(H.H)] + Deg. of freedom 1 + Full point group D*H NOp 8 + Rotational constants (GHZ): 0.0000000 2785.8616682 2785.8616682 + Leave Link 202 at Fri Dec 4 12:13:12 2020, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) + Standard basis: CC-pVQZ (6D, 10F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + 70 basis functions, 74 primitive gaussians, 70 cartesian basis functions + 1 alpha electrons 1 beta electrons + nuclear repulsion energy 0.8819620143 Hartrees. + IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 + IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 + NAtoms= 2 NActive= 2 NUniq= 2 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 1 integral format. + Two-electron integral symmetry is turned off. + Leave Link 301 at Fri Dec 4 12:13:13 2020, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + NBasis= 70 RedAO= T EigKep= 1.19D-05 NBF= 70 + NBsUse= 70 1.00D-06 EigRej= -1.00D+00 NBFU= 70 + Leave Link 302 at Fri Dec 4 12:13:13 2020, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l308.exe) + Leave Link 308 at Fri Dec 4 12:13:13 2020, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Fri Dec 4 12:13:13 2020, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) + Initial guess from the checkpoint file: "./Gau-33080.chk" + B after Tr= 0.000000 0.000000 0.047243 + Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. + Guess basis will be translated and rotated to current coordinates. + JPrj=2 DoOrth=T DoCkMO=T. + Generating alternative initial guess. + ExpMin= 8.99D-02 ExpMax= 8.26D+01 ExpMxC= 8.26D+01 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 + Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Harris En= -1.17557780521942 + Leave Link 401 at Fri Dec 4 12:13:14 2020, MaxMem= 33554432 cpu: 0.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe) + Closed shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + Two-electron integral symmetry not used. + Keep R1 ints in memory in canonical form, NReq=5071947. + IVT= 34094 IEndB= 34094 NGot= 33554432 MDV= 30431484 + LenX= 30431484 LenY= 30426143 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 2485 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + + Cycle 1 Pass 1 IDiag 1: + E= -1.11550616861837 + DIIS: error= 1.02D-02 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -1.11550616861837 IErMin= 1 ErrMin= 1.02D-02 + ErrMax= 1.02D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.09D-03 BMatP= 1.09D-03 + IDIUse=3 WtCom= 8.98D-01 WtEn= 1.02D-01 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Recover alternate guess density for next cycle. + RMSDP=2.84D-04 MaxDP=6.00D-03 OVMax= 0.00D+00 + + Cycle 2 Pass 1 IDiag 1: + E= -1.11107001615726 Delta-E= 0.004436152461 Rises=F Damp=F + Switch densities from cycles 1 and 2 for lowest energy. + DIIS: error= 2.35D-02 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 1 EnMin= -1.11550616861837 IErMin= 1 ErrMin= 1.02D-02 + ErrMax= 2.35D-02 0.00D+00 EMaxC= 1.00D+00 BMatC= 4.73D-03 BMatP= 1.09D-03 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.150D+01-0.500D+00 + Coeff: 0.150D+01-0.500D+00 + Gap= 0.827 Goal= None Shift= 0.000 + RMSDP=1.74D-04 MaxDP=2.93D-03 DE= 4.44D-03 OVMax= 4.63D-02 + + Cycle 3 Pass 1 IDiag 1: + E= -1.11620231864394 Delta-E= -0.005132302487 Rises=F Damp=F + DIIS: error= 4.57D-04 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -1.11620231864394 IErMin= 3 ErrMin= 4.57D-04 + ErrMax= 4.57D-04 0.00D+00 EMaxC= 1.00D+00 BMatC= 3.07D-06 BMatP= 1.09D-03 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.927D-01 0.305D-01 0.106D+01 + Coeff: -0.927D-01 0.305D-01 0.106D+01 + Gap= 0.800 Goal= None Shift= 0.000 + RMSDP=1.86D-05 MaxDP=2.68D-04 DE=-5.13D-03 OVMax= 4.78D-04 + + Cycle 4 Pass 1 IDiag 1: + E= -1.11620375642963 Delta-E= -0.000001437786 Rises=F Damp=F + DIIS: error= 4.62D-05 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -1.11620375642963 IErMin= 4 ErrMin= 4.62D-05 + ErrMax= 4.62D-05 0.00D+00 EMaxC= 1.00D+00 BMatC= 1.78D-08 BMatP= 3.07D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.973D-02-0.318D-02-0.138D+00 0.113D+01 + Coeff: 0.973D-02-0.318D-02-0.138D+00 0.113D+01 + Gap= 0.800 Goal= None Shift= 0.000 + RMSDP=1.99D-06 MaxDP=2.36D-05 DE=-1.44D-06 OVMax= 7.73D-05 + + Cycle 5 Pass 1 IDiag 1: + E= -1.11620377710470 Delta-E= -0.000000020675 Rises=F Damp=F + DIIS: error= 3.20D-06 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -1.11620377710470 IErMin= 5 ErrMin= 3.20D-06 + ErrMax= 3.20D-06 0.00D+00 EMaxC= 1.00D+00 BMatC= 1.68D-10 BMatP= 1.78D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.121D-02 0.389D-03 0.187D-01-0.205D+00 0.119D+01 + Coeff: -0.121D-02 0.389D-03 0.187D-01-0.205D+00 0.119D+01 + Gap= 0.800 Goal= None Shift= 0.000 + RMSDP=2.88D-07 MaxDP=4.47D-06 DE=-2.07D-08 OVMax= 1.05D-05 + + Cycle 6 Pass 1 IDiag 1: + E= -1.11620377738384 Delta-E= -0.000000000279 Rises=F Damp=F + DIIS: error= 2.58D-07 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -1.11620377738384 IErMin= 6 ErrMin= 2.58D-07 + ErrMax= 2.58D-07 0.00D+00 EMaxC= 1.00D+00 BMatC= 6.91D-13 BMatP= 1.68D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.128D-03-0.417D-04-0.201D-02 0.240D-01-0.181D+00 0.116D+01 + Coeff: 0.128D-03-0.417D-04-0.201D-02 0.240D-01-0.181D+00 0.116D+01 + Gap= 0.800 Goal= None Shift= 0.000 + RMSDP=2.86D-08 MaxDP=3.65D-07 DE=-2.79D-10 OVMax= 6.93D-07 + + Cycle 7 Pass 1 IDiag 1: + E= -1.11620377738494 Delta-E= -0.000000000001 Rises=F Damp=F + DIIS: error= 6.06D-09 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -1.11620377738494 IErMin= 7 ErrMin= 6.06D-09 + ErrMax= 6.06D-09 0.00D+00 EMaxC= 1.00D+00 BMatC= 3.99D-16 BMatP= 6.91D-13 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.118D-04 0.395D-05 0.185D-03-0.223D-02 0.172D-01-0.120D+00 + Coeff-Com: 0.110D+01 + Coeff: -0.118D-04 0.395D-05 0.185D-03-0.223D-02 0.172D-01-0.120D+00 + Coeff: 0.110D+01 + Gap= 0.800 Goal= None Shift= 0.000 + RMSDP=5.58D-10 MaxDP=1.02D-08 DE=-1.09D-12 OVMax= 1.50D-08 + + SCF Done: E(RHF) = -1.11620377738 A.U. after 7 cycles + NFock= 7 Conv=0.56D-09 -V/T= 1.8610 + KE= 1.296437537398D+00 PE=-4.008016338696D+00 EE= 7.134130095965D-01 + Leave Link 502 at Fri Dec 4 12:13:14 2020, MaxMem= 33554432 cpu: 0.3 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) + Range of M.O.s used for correlation: 1 70 + NBasis= 70 NAE= 1 NBE= 1 NFC= 0 NFV= 0 + NROrb= 70 NOA= 1 NOB= 1 NVA= 69 NVB= 69 + + **** Warning!!: The largest alpha MO coefficient is 0.92266061D+02 + + Leave Link 801 at Fri Dec 4 12:13:15 2020, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l914.exe) + RHF ground state + Change in basis so generating new CIS guesses. + MDV= 33554432 DFT=F DoStab=F Mixed=F DoRPA=F DoScal=F NonHer=F + Keep R1, R2, and R3 ints in memory in canonical form, NReq=11207707. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 2485 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Making orbital integer symmetry assigments: + 40 initial guesses have been made. + Convergence on wavefunction: 0.001000000000000 + Davidson Disk Diagonalization: ConvIn= 1.00D-03 SkipCon=T Conv= 1.00D-03. + Max sub-space: 200 roots to seek: 40 dimension of matrix: 138 + Iteration 1 Dimension 40 NMult 0 NNew 40 + CISAX will form 40 AO SS matrices at one time. + NMat= 40 NSing= 40 JSym2X= 0. + New state 6 was old state 8 + New state 8 was old state 6 + Excitation Energies [eV] at current iteration: + Root 1 : 14.791141671549350 + Root 2 : 16.579768419132380 + Root 3 : 21.061719818349480 + Root 4 : 21.061719818349630 + Root 5 : 24.242383039544060 + Root 6 : 29.262982652829510 + Root 7 : 29.262982652829520 + Root 8 : 29.266199687799760 + Root 9 : 36.043019062646420 + Root 10 : 37.587882037555620 + Root 11 : 46.436588917178990 + Root 12 : 52.512798904584120 + Root 13 : 52.512798904587290 + Root 14 : 57.873139472642420 + Root 15 : 57.873139472642660 + Root 16 : 63.691836429708740 + Root 17 : 66.092994058134680 + Root 18 : 66.092994058135730 + Root 19 : 74.762529845964890 + Root 20 : 74.762529845964920 + Root 21 : 75.549726151960060 + Root 22 : 75.549726151960630 + Root 23 : 79.809545719029810 + Root 24 : 82.772889654243330 + Root 25 : 93.301223787737810 + Root 26 : 100.084177420191900 + Root 27 : 100.084177420199000 + Root 28 : 100.272655486493100 + Root 29 : 117.477616871628400 + Root 30 : 117.477616871645900 + Root 31 : 131.889494500993100 + Root 32 : 146.073903932692800 + Root 33 : 146.073903932701500 + Root 34 : 147.929689734873900 + Root 35 : 156.473245724157400 + Root 36 : 156.473245724157500 + Root 37 : 180.464343599095900 + Root 38 : 180.464343599096100 + Root 39 : 190.699833773508100 + Root 40 : 190.699833773508900 + Iteration 2 Dimension 67 NMult 40 NNew 27 + CISAX will form 27 AO SS matrices at one time. + NMat= 27 NSing= 27 JSym2X= 0. + Root 1 has converged. + Root 2 has converged. + New state 3 was old state 4 + Root 3 not converged, maximum delta is 0.322100991259715 + New state 4 was old state 3 + Root 4 not converged, maximum delta is 0.322100991259715 + Root 5 has converged. + New state 6 was old state 7 + Root 6 not converged, maximum delta is 0.223902404563910 + New state 7 was old state 6 + Root 7 not converged, maximum delta is 0.223902404563910 + Root 8 has converged. + Root 9 not converged, maximum delta is 0.001626907759481 + Root 10 has converged. + Excitation Energies [eV] at current iteration: + Root 1 : 14.791087072432730 Change is -0.000054599116622 + Root 2 : 16.579461558244180 Change is -0.000306860888200 + Root 3 : 21.061543116111110 Change is -0.000176702238521 + Root 4 : 21.061543116111290 Change is -0.000176702238191 + Root 5 : 24.242037891260990 Change is -0.000345148283072 + Root 6 : 29.262955328017010 Change is -0.000027324812506 + Root 7 : 29.262955328017170 Change is -0.000027324812349 + Root 8 : 29.266090997162130 Change is -0.000108690637633 + Root 9 : 36.041729180947910 Change is -0.001289881698515 + Root 10 : 37.587862414685740 Change is -0.000019622869884 + Root 11 : 46.435242826251650 Change is -0.001346090927348 + Root 12 : 52.511477387274220 Change is -0.001321517309902 + Root 13 : 52.511477387277390 Change is -0.001321517309902 + Root 14 : 57.872376997630750 Change is -0.000762475011674 + Root 15 : 57.872376997631160 Change is -0.000762475011493 + Root 16 : 63.690871863710200 Change is -0.000964565998538 + Root 17 : 66.092674513769680 Change is -0.000319544364995 + Root 18 : 66.092674513770050 Change is -0.000319544365672 + Root 19 : 74.761985865985960 Change is -0.000543979978955 + Root 20 : 74.761985865985990 Change is -0.000543979978907 + Root 21 : 75.548769295683310 Change is -0.000956856276739 + Root 22 : 75.548769295683830 Change is -0.000956856276811 + Root 23 : 79.809238996264400 Change is -0.000306722765420 + Root 24 : 82.767209318205730 Change is -0.005680336037600 + Root 25 : 93.294907668300840 Change is -0.006316119436977 + Root 26 : 100.083189170520000 Change is -0.000988249671915 + Root 27 : 100.083189170527300 Change is -0.000988249671734 + Root 28 : 100.270903967045400 Change is -0.001751519447647 + Root 29 : 117.471727018759600 Change is -0.005889852868801 + Root 30 : 117.471727018777200 Change is -0.005889852868705 + Root 31 : 131.883125359632100 Change is -0.006369141361050 + Root 32 : 146.071105347907100 Change is -0.002798584785721 + Root 33 : 146.071105347915600 Change is -0.002798584785818 + Root 34 : 147.926343728038800 Change is -0.003346006835151 + Root 35 : 156.473245724157300 Change is -0.000000000000218 + Root 36 : 156.473245724157400 Change is 0.000000000000000 + Root 37 : 180.461144296466000 Change is -0.003199302630001 + Root 38 : 180.461144296466100 Change is -0.003199302629977 + Root 39 : 190.699833773508100 Change is 0.000000000000024 + Root 40 : 190.699833773508700 Change is -0.000000000000121 + Convergence achieved on expansion vectors. + *********************************************************************** + Excited states from singles matrix: + *********************************************************************** + + 1PDM for each excited state written to RWF 633 + Ground to excited state transition densities written to RWF 633 + Ground to excited state transition electric dipole moments (Au): + state X Y Z Dip. S. Osc. + 1 0.0000 0.0000 1.0540 1.1109 0.4026 + 2 0.0000 0.0000 0.0000 0.0000 0.0000 + 3 1.0189 -0.4710 0.0000 1.2600 0.6501 + 4 0.4710 1.0189 0.0000 1.2600 0.6501 + 5 0.0000 0.0000 0.7197 0.5180 0.3076 + 6 0.0000 0.0000 0.0000 0.0000 0.0000 + 7 0.0000 0.0000 0.0000 0.0000 0.0000 + 8 0.0000 0.0000 0.0000 0.0000 0.0000 + 9 0.0000 0.0000 0.0000 0.0000 0.0000 + 10 0.0000 0.0000 -0.0557 0.0031 0.0029 + Ground to excited state transition velocity dipole moments (Au): + state X Y Z Dip. S. Osc. + 1 0.0000 0.0000 -0.4989 0.2489 0.3052 + 2 0.0000 0.0000 0.0000 0.0000 0.0000 + 3 -0.6660 0.3079 0.0000 0.5383 0.4637 + 4 -0.3079 -0.6660 0.0000 0.5383 0.4637 + 5 0.0000 0.0000 -0.5370 0.2884 0.2158 + 6 0.0000 0.0000 0.0000 0.0000 0.0000 + 7 0.0000 0.0000 0.0000 0.0000 0.0000 + 8 0.0000 0.0000 0.0000 0.0000 0.0000 + 9 0.0000 0.0000 0.0000 0.0000 0.0000 + 10 0.0000 0.0000 0.0636 0.0040 0.0020 + Ground to excited state transition magnetic dipole moments (Au): + state X Y Z + 1 0.0000 0.0000 0.0000 + 2 0.0000 0.0000 0.0000 + 3 -0.1745 -0.3776 0.0000 + 4 0.3776 -0.1745 0.0000 + 5 0.0000 0.0000 0.0000 + 6 -0.0676 -0.0766 0.0000 + 7 0.0766 -0.0676 0.0000 + 8 0.0000 0.0000 0.0000 + 9 0.0000 0.0000 0.0000 + 10 0.0000 0.0000 0.0000 + Ground to excited state transition velocity quadrupole moments (Au): + state XX YY ZZ XY XZ YZ + 1 0.0000 0.0000 -0.5656 0.0000 0.0000 0.0000 + 2 -0.6477 -0.6477 -0.5866 0.0000 0.0000 0.0000 + 3 0.0000 0.0000 0.0000 0.0000 -0.3776 0.1745 + 4 0.0000 0.0000 0.0000 0.0000 -0.1745 -0.3776 + 5 0.0000 0.0000 -0.6089 0.0000 0.0000 0.0000 + 6 0.0000 0.0000 0.0000 0.0000 -0.8412 0.7416 + 7 0.0000 0.0000 0.0000 0.0000 -0.7416 -0.8412 + 8 0.3878 0.3878 -1.4659 0.0000 0.0000 0.0000 + 9 0.6664 0.6664 -0.0425 0.0000 0.0000 0.0000 + 10 0.0000 0.0000 0.0721 0.0000 0.0000 0.0000 + <0|del|b> * + <0|del|b> * + Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss) + state XX YY ZZ R(velocity) E-M Angle + 1 0.0000 0.0000 0.0000 0.0000 90.00 + 2 0.0000 0.0000 0.0000 0.0000 90.00 + 3 0.0000 0.0000 0.0000 0.0000 90.00 + 4 0.0000 0.0000 0.0000 0.0000 90.00 + 5 0.0000 0.0000 0.0000 0.0000 90.00 + 6 0.0000 0.0000 0.0000 0.0000 90.00 + 7 0.0000 0.0000 0.0000 0.0000 90.00 + 8 0.0000 0.0000 0.0000 0.0000 90.00 + 9 0.0000 0.0000 0.0000 0.0000 90.00 + 10 0.0000 0.0000 0.0000 0.0000 90.00 + 1/2[<0|r|b>* + (<0|rxdel|b>*)*] + Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss) + state XX YY ZZ R(length) + 1 0.0000 0.0000 0.0000 0.0000 + 2 0.0000 0.0000 0.0000 0.0000 + 3 125.7577 -125.7592 0.0000 -0.0005 + 4 -125.7592 125.7577 0.0000 -0.0005 + 5 0.0000 0.0000 0.0000 0.0000 + 6 0.0000 0.0000 0.0000 0.0000 + 7 0.0000 0.0000 0.0000 0.0000 + 8 0.0000 0.0000 0.0000 0.0000 + 9 0.0000 0.0000 0.0000 0.0000 + 10 0.0000 0.0000 0.0000 0.0000 + 1/2[<0|del|b>* + (<0|r|b>*)*] (Au) + state X Y Z Dip. S. Osc.(frdel) + 1 0.0000 0.0000 -0.5258 0.5258 0.3505 + 2 0.0000 0.0000 0.0000 0.0000 0.0000 + 3 -0.6786 -0.1450 0.0000 0.8236 0.5491 + 4 -0.1450 -0.6786 0.0000 0.8236 0.5491 + 5 0.0000 0.0000 -0.3865 0.3865 0.2577 + 6 0.0000 0.0000 0.0000 0.0000 0.0000 + 7 0.0000 0.0000 0.0000 0.0000 0.0000 + 8 0.0000 0.0000 0.0000 0.0000 0.0000 + 9 0.0000 0.0000 0.0000 0.0000 0.0000 + 10 0.0000 0.0000 -0.0035 0.0035 0.0024 + + Excitation energies and oscillator strengths: + + Excited state symmetry could not be determined. + Excited State 1: Singlet-?Sym 14.7911 eV 83.82 nm f=0.4026 =0.000 + 1 -> 2 0.70174 + + Excited state symmetry could not be determined. + Excited State 2: Singlet-?Sym 16.5795 eV 74.78 nm f=0.0000 =0.000 + 1 -> 3 0.70664 + + Excited state symmetry could not be determined. + Excited State 3: Singlet-?Sym 21.0615 eV 58.87 nm f=0.6501 =0.000 + 1 -> 4 0.69068 + 1 -> 5 0.15061 + + Excited state symmetry could not be determined. + Excited State 4: Singlet-?Sym 21.0615 eV 58.87 nm f=0.6501 =0.000 + 1 -> 4 -0.15061 + 1 -> 5 0.69068 + + Excited state symmetry could not be determined. + Excited State 5: Singlet-?Sym 24.2420 eV 51.14 nm f=0.3076 =0.000 + 1 -> 6 0.70114 + + Excited state symmetry could not be determined. + Excited State 6: Singlet-?Sym 29.2630 eV 42.37 nm f=0.0000 =0.000 + 1 -> 8 -0.23412 + 1 -> 9 0.66661 + + Excited state symmetry could not be determined. + Excited State 7: Singlet-?Sym 29.2630 eV 42.37 nm f=0.0000 =0.000 + 1 -> 8 0.66661 + 1 -> 9 0.23412 + + Excited state symmetry could not be determined. + Excited State 8: Singlet-?Sym 29.2661 eV 42.36 nm f=0.0000 =0.000 + 1 -> 7 0.70159 + + Excited state symmetry could not be determined. + Excited State 9: Singlet-?Sym 36.0417 eV 34.40 nm f=0.0000 =0.000 + 1 -> 10 0.70169 + + Excited state symmetry could not be determined. + Excited State 10: Singlet-?Sym 37.5879 eV 32.99 nm f=0.0029 =0.000 + 1 -> 11 0.70667 + This state for optimization and/or second-order correction. + Total Energy, E(CIS) = 0.265124809482 + Copying the excited state density for this state as the 1-particle RhoCI density. + SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 10 LETran= 190. + Leave Link 914 at Fri Dec 4 12:13:17 2020, MaxMem= 33554432 cpu: 0.7 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) + Windowed orbitals will be sorted by symmetry type. + Range of M.O.s used for correlation: 1 70 + NBasis= 70 NAE= 1 NBE= 1 NFC= 0 NFV= 0 + NROrb= 70 NOA= 1 NOB= 1 NVA= 69 NVB= 69 + + **** Warning!!: The largest alpha MO coefficient is 0.92266061D+02 + + Leave Link 801 at Fri Dec 4 12:13:17 2020, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe) + Closed-shell transformation, MDV= 33554432 ITran=4 ISComp=1. + Semi-Direct transformation. + ModeAB= 2 MOrb= 1 LenV= 33275767 + LASXX= 166635 LTotXX= 166635 LenRXX= 166635 + LTotAB= 173881 MaxLAS= 173950 LenRXY= 173950 + NonZer= 333270 LenScr= 917504 LnRSAI= 0 + LnScr1= 0 LExtra= 0 Total= 1258089 + MaxDsk= -1 SrtSym= F ITran= 4 + DoSDTr: NPSUse= 1 + JobTyp=0 Pass 1: I= 1 to 1. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Complete sort for second half transformation. + Second half transformation complete. + Spin components of T(2) and E(2): + alpha-alpha T2 = 0.0000000000D+00 E2= 0.0000000000D+00 + alpha-beta T2 = 0.8874219669D-02 E2= -0.3288746989D-01 + beta-beta T2 = 0.0000000000D+00 E2= 0.0000000000D+00 + ANorm= 0.1004427309D+01 + E2 = -0.3288746989D-01 EUMP2 = -0.11490912472703D+01 + Leave Link 804 at Fri Dec 4 12:13:18 2020, MaxMem= 33554432 cpu: 0.3 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe) + CIDS: MDV= 33554432. + IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0 + Using DD3R+UMP44R for 1st iteration, S=T. + Using DD4RQ for 2nd and later iterations. + Keep R2 and R3 ints in memory in canonical form, NReq=8119048. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 2485 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Coupled Cluster theory with single and double substitutions + =========================================================== + Iterations= 50 Convergence= 0.100D-07 + Iteration Nr. 1 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + MP4(R+Q)= 0.29185063D-03 + Maximum subspace dimension= 5 + Norm of the A-vectors is 2.1278981D-02 conv= 1.00D-06. + RLE energy= -0.0379300273 + E3= -0.46655903D-02 EUMP3= -0.11537568376D+01 + E4(DQ)= -0.11508567D-02 UMP4(DQ)= -0.11549076943D+01 + E4(SDQ)= -0.11948342D-02 UMP4(SDQ)= -0.11549516718D+01 + VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: + DE(Corr)= -0.37259651E-01 E(Corr)= -1.1534634287 + NORM(A)= 0.10065921D+01 + Iteration Nr. 2 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Norm of the A-vectors is 4.6052154D-03 conv= 1.00D-06. + RLE energy= -0.0391418210 + DE(Corr)= -0.38793689E-01 E(CORR)= -1.1549974662 Delta=-1.53D-03 + NORM(A)= 0.10071994D+01 + Iteration Nr. 3 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Norm of the A-vectors is 6.7453920D-04 conv= 1.00D-06. + RLE energy= -0.0391566187 + DE(Corr)= -0.39137644E-01 E(CORR)= -1.1553414216 Delta=-3.44D-04 + NORM(A)= 0.10072349D+01 + Iteration Nr. 4 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Norm of the A-vectors is 1.1553207D-04 conv= 1.00D-06. + RLE energy= -0.0391603278 + DE(Corr)= -0.39158621E-01 E(CORR)= -1.1553623986 Delta=-2.10D-05 + NORM(A)= 0.10072394D+01 + Iteration Nr. 5 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Norm of the A-vectors is 1.2339415D-05 conv= 1.00D-06. + RLE energy= -0.0391598587 + DE(Corr)= -0.39159958E-01 E(CORR)= -1.1553637350 Delta=-1.34D-06 + NORM(A)= 0.10072393D+01 + Iteration Nr. 6 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Norm of the A-vectors is 1.8946624D-06 conv= 1.00D-06. + RLE energy= -0.0391598869 + DE(Corr)= -0.39159869E-01 E(CORR)= -1.1553636464 Delta= 8.86D-08 + NORM(A)= 0.10072392D+01 + Iteration Nr. 7 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Norm of the A-vectors is 3.6608815D-07 conv= 1.00D-06. + RLE energy= -0.0391598728 + DE(Corr)= -0.39159873E-01 E(CORR)= -1.1553636503 Delta=-3.93D-09 + NORM(A)= 0.10072392D+01 + CI/CC converged in 7 iterations to DelEn=-3.93D-09 Conv= 1.00D-08 ErrA1= 3.66D-07 Conv= 1.00D-06 + Largest amplitude= 4.22D-02 + + Z-AMPLITUDE ITERATIONS + + + ====================================== + + EOM-CCSD + + ====================================== + + Processing Closed Shell Singlets + + ***************************************************** + Starting Irrep 1 + Dimension of the space: + Singles AA= 69, Singles BB= 69, Doubles AA= 0, + Doubles AB= 4761, Doubles BB= 0, Total= 4830 + EnOnly = T DoTwo = F, DoSame = F, DoRgt = T, DoLft = F, DoTrip = F, + MSek = 10, InMSek = 10, MConv = 10, MaxMI = 200, Conv = 1.00D-05 + + Right Eigenvector. + + Vector Nr. 1 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 2 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 3 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 4 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 5 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 6 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 7 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 8 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 9 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 10 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 10, NOld= 0, NNew= 10 + Right eigenvalues (eV) at iteration 1 + Root 1 = 15.836470944824 + Root 2 = 17.616684589939 + Root 3 = 22.101817865406 + Root 4 = 22.101817865406 + Root 5 = 25.297383228984 + Root 6 = 30.306991708211 + Root 7 = 30.306991708211 + Root 8 = 30.314082725754 + Root 9 = 37.088109983386 + Root 10 = 38.632242509373 + Right complex eigenvalues found among the MSek states: 4 + Norms of the Right Residuals + Root I= 1 Norm= 3.78D-01 Max= 1.17D-01 + Root I= 2 Norm= 3.88D-01 Max= 1.96D-01 + Root I= 3 Norm= 4.39D-01 Max= 1.49D-01 + Root I= 4 Norm= 4.39D-01 Max= 1.48D-01 + Root I= 5 Norm= 4.89D-01 Max= 1.14D-01 + Root I= 6 Norm= 3.97D-01 Max= 1.18D-01 + Root I= 7 Norm= 3.97D-01 Max= 1.22D-01 + Root I= 8 Norm= 4.03D-01 Max= 1.49D-01 + Root I= 9 Norm= 5.01D-01 Max= 1.66D-01 + Root I= 10 Norm= 3.32D-01 Max= 1.11D-01 + Root I= 11 Norm= 9.24D-01 Max= 8.11D-01 + Root I= 12 Norm= 9.24D-01 Max= 8.08D-01 + Root I= 13 Norm= 1.23D+00 Max= 1.12D+00 + Root I= 14 Norm= 1.23D+00 Max= 1.15D+00 + New vectors created: 14 + + Right Eigenvector. + + Vector Nr. 11 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 12 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 13 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 14 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 15 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 16 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 17 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 18 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 19 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 20 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 21 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 22 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 23 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 24 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 24, NOld= 10, NNew= 14 + Right eigenvalues (eV) at iteration 2 + Root 1 = 14.663022416256 + Root 2 = 16.431261484973 + Root 3 = 20.803617750756 + Root 4 = 20.803617750756 + Root 5 = 24.160008999494 + Root 6 = 28.841739533226 + Root 7 = 28.894345639840 + Root 8 = 28.894345639840 + Root 9 = 35.697696395500 + Root 10 = 37.510839856207 + Right complex eigenvalues found among the MSek states: 4 + Norms of the Right Residuals + Root I= 1 Norm= 1.01D-01 Max= 2.27D-02 + Root I= 2 Norm= 1.01D-01 Max= 2.91D-02 + Root I= 3 Norm= 1.15D-01 Max= 2.40D-02 + Root I= 4 Norm= 1.15D-01 Max= 2.35D-02 + Root I= 5 Norm= 1.19D-01 Max= 1.61D-02 + Root I= 6 Norm= 1.53D-01 Max= 3.25D-02 + Root I= 7 Norm= 1.28D-01 Max= 2.55D-02 + Root I= 8 Norm= 1.28D-01 Max= 2.74D-02 + Root I= 9 Norm= 1.37D-01 Max= 2.55D-02 + Root I= 10 Norm= 9.80D-02 Max= 2.05D-02 + Root I= 11 Norm= 8.63D-01 Max= 6.50D-01 + Root I= 12 Norm= 8.63D-01 Max= 8.29D-01 + Root I= 13 Norm= 1.10D+00 Max= 9.24D-01 + Root I= 14 Norm= 1.10D+00 Max= 1.02D+00 + New vectors created: 14 + + Right Eigenvector. + + Vector Nr. 25 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 26 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 27 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 28 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 29 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 30 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 31 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 32 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 33 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 34 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 35 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 36 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 37 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 38 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 38, NOld= 24, NNew= 14 + Right eigenvalues (eV) at iteration 3 + Root 1 = 14.611501911698 + Root 2 = 16.381826292197 + Root 3 = 20.752541984120 + Root 4 = 20.752541984120 + Root 5 = 24.113090608883 + Root 6 = 28.657771306742 + Root 7 = 28.778763014894 + Root 8 = 28.778763014894 + Root 9 = 35.574214955827 + Root 10 = 37.452095226727 + Right complex eigenvalues found among the MSek states: 4 + Norms of the Right Residuals + Root I= 1 Norm= 1.84D-02 Max= 3.56D-03 + Root I= 2 Norm= 1.65D-02 Max= 6.06D-03 + Root I= 3 Norm= 1.72D-02 Max= 3.10D-03 + Root I= 4 Norm= 1.72D-02 Max= 3.91D-03 + Root I= 5 Norm= 1.89D-02 Max= 3.63D-03 + Root I= 6 Norm= 7.00D-02 Max= 1.18D-02 + Root I= 7 Norm= 3.43D-02 Max= 8.04D-03 + Root I= 8 Norm= 3.43D-02 Max= 8.57D-03 + Root I= 9 Norm= 5.09D-02 Max= 2.08D-02 + Root I= 10 Norm= 2.75D-02 Max= 5.39D-03 + Root I= 11 Norm= 8.88D-01 Max= 8.50D-01 + Root I= 12 Norm= 8.88D-01 Max= 6.97D-01 + Root I= 13 Norm= 1.19D+00 Max= 1.01D+00 + Root I= 14 Norm= 1.19D+00 Max= 9.81D-01 + New vectors created: 14 + + Right Eigenvector. + + Vector Nr. 39 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 40 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 41 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 42 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 43 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 44 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 45 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 46 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 47 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 48 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 49 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 50 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 51 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 52 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 52, NOld= 38, NNew= 14 + Right eigenvalues (eV) at iteration 4 + Root 1 = 14.609638599969 + Root 2 = 16.380448048242 + Root 3 = 20.751790855670 + Root 4 = 20.751790855670 + Root 5 = 24.111544183566 + Root 6 = 28.611858041305 + Root 7 = 28.774430820215 + Root 8 = 28.774430820215 + Root 9 = 35.541827126908 + Root 10 = 36.622902426437 + Right complex eigenvalues found among the MSek states: 4 + Norms of the Right Residuals + Root I= 1 Norm= 3.53D-03 Max= 4.31D-04 + Root I= 2 Norm= 2.90D-03 Max= 6.96D-04 + Root I= 3 Norm= 2.38D-03 Max= 3.65D-04 + Root I= 4 Norm= 2.38D-03 Max= 4.03D-04 + Root I= 5 Norm= 4.11D-03 Max= 5.55D-04 + Root I= 6 Norm= 3.30D-02 Max= 6.06D-03 + Root I= 7 Norm= 6.88D-03 Max= 1.29D-03 + Root I= 8 Norm= 6.88D-03 Max= 1.54D-03 + Root I= 9 Norm= 6.06D-02 Max= 9.63D-03 + Root I= 10 Norm= 4.17D-01 Max= 7.53D-02 + Root I= 11 Norm= 8.53D-01 Max= 8.15D-01 + Root I= 12 Norm= 8.53D-01 Max= 5.87D-01 + Root I= 13 Norm= 1.13D+00 Max= 8.27D-01 + Root I= 14 Norm= 1.13D+00 Max= 1.04D+00 + New vectors created: 14 + + Right Eigenvector. + + Vector Nr. 53 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 54 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 55 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 56 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 57 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 58 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 59 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 60 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 61 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 62 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 63 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 64 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 65 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 66 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 66, NOld= 52, NNew= 14 + Right eigenvalues (eV) at iteration 5 + Root 1 = 14.609580207861 + Root 2 = 16.380379232211 + Root 3 = 20.751759662008 + Root 4 = 20.751759662008 + Root 5 = 24.111473120101 + Root 6 = 28.607864959838 + Root 7 = 28.774062431261 + Root 8 = 28.774062431261 + Root 9 = 34.832863113056 + Root 10 = 35.563808951350 + Right complex eigenvalues found among the MSek states: 4 + Norms of the Right Residuals + Root I= 1 Norm= 3.87D-04 Max= 5.35D-05 + Root I= 2 Norm= 3.57D-04 Max= 6.44D-05 + Root I= 3 Norm= 2.74D-04 Max= 3.64D-05 + Root I= 4 Norm= 2.74D-04 Max= 3.58D-05 + Root I= 5 Norm= 4.95D-04 Max= 6.42D-05 + Root I= 6 Norm= 5.57D-03 Max= 9.60D-04 + Root I= 7 Norm= 9.08D-04 Max= 2.08D-04 + Root I= 8 Norm= 9.08D-04 Max= 1.95D-04 + Root I= 9 Norm= 9.15D-02 Max= 2.60D-02 + Root I= 10 Norm= 1.95D-02 Max= 4.82D-03 + Root I= 11 Norm= 7.91D-01 Max= 7.60D-01 + Root I= 12 Norm= 7.91D-01 Max= 7.35D-01 + Root I= 13 Norm= 1.07D+00 Max= 7.17D-01 + Root I= 14 Norm= 1.07D+00 Max= 8.27D-01 + New vectors created: 14 + + Right Eigenvector. + + Vector Nr. 67 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 68 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 69 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 70 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 71 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 72 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 73 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 74 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 75 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 76 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 77 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 78 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 79 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 80 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 80, NOld= 66, NNew= 14 + Right eigenvalues (eV) at iteration 6 + Root 1 = 14.609576613702 + Root 2 = 16.380379401235 + Root 3 = 20.751758758875 + Root 4 = 20.751758758875 + Root 5 = 24.111478126084 + Root 6 = 28.607845985139 + Root 7 = 28.774060008098 + Root 8 = 28.774060008098 + Root 9 = 34.725505303441 + Root 10 = 35.561129360541 + Right complex eigenvalues found among the MSek states: 4 + Norms of the Right Residuals + Root I= 1 Norm= 4.41D-05 Max= 8.12D-06 + Root I= 2 Norm= 3.51D-05 Max= 1.09D-05 + Root I= 3 Norm= 3.10D-05 Max= 5.22D-06 + Root I= 4 Norm= 3.10D-05 Max= 5.58D-06 + Root I= 5 Norm= 6.22D-05 Max= 1.05D-05 + Root I= 6 Norm= 8.61D-04 Max= 2.64D-04 + Root I= 7 Norm= 1.38D-04 Max= 3.37D-05 + Root I= 8 Norm= 1.38D-04 Max= 3.37D-05 + Root I= 9 Norm= 2.95D-02 Max= 8.99D-03 + Root I= 10 Norm= 5.95D-03 Max= 1.65D-03 + Root I= 11 Norm= 9.00D-01 Max= 8.36D-01 + Root I= 12 Norm= 9.00D-01 Max= 7.44D-01 + Root I= 13 Norm= 1.07D+00 Max= 9.67D-01 + Root I= 14 Norm= 1.07D+00 Max= 9.66D-01 + New vectors created: 14 + + Right Eigenvector. + + Vector Nr. 81 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 82 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 83 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 84 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 85 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 86 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 87 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 88 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 89 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 90 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 91 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 92 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 93 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 94 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 94, NOld= 80, NNew= 14 + Right eigenvalues (eV) at iteration 7 + Root 1 = 14.609576542367 + Root 2 = 16.380379190726 + Root 3 = 20.751758695728 + Root 4 = 20.751758695728 + Root 5 = 24.111478089880 + Root 6 = 28.607833610508 + Root 7 = 28.774059768575 + Root 8 = 28.774059768575 + Root 9 = 34.716710820871 + Root 10 = 35.560973450154 + Right complex eigenvalues found among the MSek states: 2 + Norms of the Right Residuals + Root I= 1 Norm= 4.94D-06 Max= 7.18D-07 + Root I= 2 Norm= 3.68D-06 Max= 5.65D-07 + Root I= 3 Norm= 3.37D-06 Max= 5.18D-07 + Root I= 4 Norm= 3.36D-06 Max= 4.99D-07 + Root I= 5 Norm= 7.92D-06 Max= 1.46D-06 + Root I= 6 Norm= 1.09D-04 Max= 2.24D-05 + Root I= 7 Norm= 2.20D-05 Max= 4.36D-06 + Root I= 8 Norm= 2.20D-05 Max= 4.50D-06 + Root I= 9 Norm= 4.10D-03 Max= 8.39D-04 + Root I= 10 Norm= 8.41D-04 Max= 1.57D-04 + Root I= 11 Norm= 1.13D+00 Max= 1.03D+00 + Root I= 12 Norm= 1.13D+00 Max= 7.96D-01 + New vectors created: 9 + + Right Eigenvector. + + Vector Nr. 95 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 96 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 97 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 98 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 99 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 100 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 101 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 102 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 103 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 103, NOld= 94, NNew= 9 + Right eigenvalues (eV) at iteration 8 + Root 1 = 14.609576542367 + Root 2 = 16.380379197333 + Root 3 = 20.751758712249 + Root 4 = 20.751758712277 + Root 5 = 24.111478089880 + Root 6 = 28.607836343521 + Root 7 = 28.774059569222 + Root 8 = 28.774059569222 + Root 9 = 34.716687028608 + Root 10 = 35.560976005476 + Norms of the Right Residuals + Root I= 1 Norm= 4.94D-06 Max= 7.18D-07 + Root I= 2 Norm= 2.05D-06 Max= 4.45D-07 + Root I= 3 Norm= 4.61D-07 Max= 5.19D-08 + Root I= 4 Norm= 4.28D-07 Max= 5.07D-08 + Root I= 5 Norm= 7.92D-06 Max= 1.46D-06 + Root I= 6 Norm= 1.46D-05 Max= 2.48D-06 + Root I= 7 Norm= 2.55D-06 Max= 4.55D-07 + Root I= 8 Norm= 2.55D-06 Max= 4.66D-07 + Root I= 9 Norm= 4.61D-04 Max= 1.14D-04 + Root I= 10 Norm= 9.26D-05 Max= 2.26D-05 + New vectors created: 7 + + Right Eigenvector. + + Vector Nr. 104 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 105 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 106 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 107 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 108 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 109 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 110 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 110, NOld= 103, NNew= 7 + Right eigenvalues (eV) at iteration 9 + Root 1 = 14.609576542367 + Root 2 = 16.380379197516 + Root 3 = 20.751758709393 + Root 4 = 20.751758709823 + Root 5 = 24.111478089880 + Root 6 = 28.607836608684 + Root 7 = 28.774059563874 + Root 8 = 28.774059563874 + Root 9 = 34.716721612712 + Root 10 = 35.560975690011 + Norms of the Right Residuals + Root I= 1 Norm= 4.94D-06 Max= 7.18D-07 + Root I= 2 Norm= 2.03D-06 Max= 4.30D-07 + Root I= 3 Norm= 1.73D-07 Max= 2.30D-08 + Root I= 4 Norm= 2.67D-07 Max= 3.54D-08 + Root I= 5 Norm= 7.92D-06 Max= 1.46D-06 + Root I= 6 Norm= 1.79D-06 Max= 2.37D-07 + Root I= 7 Norm= 3.81D-07 Max= 6.03D-08 + Root I= 8 Norm= 3.83D-07 Max= 6.04D-08 + Root I= 9 Norm= 6.81D-05 Max= 1.17D-05 + Root I= 10 Norm= 1.41D-05 Max= 2.35D-06 + New vectors created: 6 + + Right Eigenvector. + + Vector Nr. 111 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 112 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 113 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 114 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 115 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 116 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 116, NOld= 110, NNew= 6 + Right eigenvalues (eV) at iteration 10 + Root 1 = 14.609576542367 + Root 2 = 16.380379198178 + Root 3 = 20.751758709288 + Root 4 = 20.751758709560 + Root 5 = 24.111478089879 + Root 6 = 28.607836638554 + Root 7 = 28.774059566042 + Root 8 = 28.774059566129 + Root 9 = 34.716725188598 + Root 10 = 35.560975663692 + Norms of the Right Residuals + Root I= 1 Norm= 4.94D-06 Max= 7.18D-07 + Root I= 2 Norm= 2.02D-06 Max= 4.05D-07 + Root I= 3 Norm= 1.71D-07 Max= 2.64D-08 + Root I= 4 Norm= 2.06D-07 Max= 3.08D-08 + Root I= 5 Norm= 7.92D-06 Max= 1.46D-06 + Root I= 6 Norm= 8.39D-07 Max= 1.92D-07 + Root I= 7 Norm= 2.18D-07 Max= 3.42D-08 + Root I= 8 Norm= 2.26D-07 Max= 3.53D-08 + Root I= 9 Norm= 7.50D-06 Max= 1.14D-06 + Root I= 10 Norm= 1.70D-06 Max= 2.70D-07 + New vectors created: 3 + + Right Eigenvector. + + Vector Nr. 117 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 118 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 119 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 119, NOld= 116, NNew= 3 + Right eigenvalues (eV) at iteration 11 + Root 1 = 14.609576542367 + Root 2 = 16.380379198295 + Root 3 = 20.751758709288 + Root 4 = 20.751758709560 + Root 5 = 24.111478089880 + Root 6 = 28.607836638318 + Root 7 = 28.774059566339 + Root 8 = 28.774059566486 + Root 9 = 34.716725336348 + Root 10 = 35.560975663716 + Norms of the Right Residuals + Root I= 1 Norm= 4.94D-06 Max= 7.18D-07 + Root I= 2 Norm= 2.02D-06 Max= 4.03D-07 + Root I= 3 Norm= 1.71D-07 Max= 2.64D-08 + Root I= 4 Norm= 2.06D-07 Max= 3.08D-08 + Root I= 5 Norm= 7.92D-06 Max= 1.46D-06 + Root I= 6 Norm= 8.34D-07 Max= 1.89D-07 + Root I= 7 Norm= 2.06D-07 Max= 2.99D-08 + Root I= 8 Norm= 1.84D-07 Max= 3.04D-08 + Root I= 9 Norm= 9.79D-07 Max= 1.58D-07 + Root I= 10 Norm= 5.07D-07 Max= 7.67D-08 + New vectors created: 1 + + Right Eigenvector. + + Vector Nr. 120 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 120, NOld= 119, NNew= 1 + Right eigenvalues (eV) at iteration 12 + Root 1 = 14.609576542367 + Root 2 = 16.380379198294 + Root 3 = 20.751758709288 + Root 4 = 20.751758709560 + Root 5 = 24.111478089880 + Root 6 = 28.607836638319 + Root 7 = 28.774059566500 + Root 8 = 28.774059566556 + Root 9 = 34.716725336348 + Root 10 = 35.560975663716 + Norms of the Right Residuals + Root I= 1 Norm= 4.94D-06 Max= 7.18D-07 + Root I= 2 Norm= 2.02D-06 Max= 4.03D-07 + Root I= 3 Norm= 1.71D-07 Max= 2.64D-08 + Root I= 4 Norm= 2.06D-07 Max= 3.08D-08 + Root I= 5 Norm= 7.92D-06 Max= 1.46D-06 + Root I= 6 Norm= 8.34D-07 Max= 1.89D-07 + Root I= 7 Norm= 2.29D-07 Max= 3.96D-08 + Root I= 8 Norm= 2.43D-07 Max= 3.74D-08 + Root I= 9 Norm= 9.79D-07 Max= 1.58D-07 + Root I= 10 Norm= 5.07D-07 Max= 7.67D-08 + New vectors created: 2 + + Right Eigenvector. + + Vector Nr. 121 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 122 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 122, NOld= 120, NNew= 2 + Right eigenvalues (eV) at iteration 13 + Root 1 = 14.609576542367 + Root 2 = 16.380379198294 + Root 3 = 20.751758709288 + Root 4 = 20.751758709560 + Root 5 = 24.111478089880 + Root 6 = 28.607836638318 + Root 7 = 28.774059566518 + Root 8 = 28.774059566576 + Root 9 = 34.716725336348 + Root 10 = 35.560975663716 + Norms of the Right Residuals + Root I= 1 Norm= 4.94D-06 Max= 7.18D-07 + Root I= 2 Norm= 2.02D-06 Max= 4.03D-07 + Root I= 3 Norm= 1.71D-07 Max= 2.64D-08 + Root I= 4 Norm= 2.06D-07 Max= 3.08D-08 + Root I= 5 Norm= 7.92D-06 Max= 1.46D-06 + Root I= 6 Norm= 8.34D-07 Max= 1.89D-07 + Root I= 7 Norm= 2.13D-07 Max= 3.70D-08 + Root I= 8 Norm= 2.03D-07 Max= 3.30D-08 + Root I= 9 Norm= 9.79D-07 Max= 1.58D-07 + Root I= 10 Norm= 5.07D-07 Max= 7.67D-08 + New vectors created: 1 + + Right Eigenvector. + + Vector Nr. 123 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 123, NOld= 122, NNew= 1 + Right eigenvalues (eV) at iteration 14 + Root 1 = 14.609576542367 + Root 2 = 16.380379198294 + Root 3 = 20.751758709288 + Root 4 = 20.751758709560 + Root 5 = 24.111478089880 + Root 6 = 28.607836638318 + Root 7 = 28.774059566592 + Root 8 = 28.774059566592 + Root 9 = 34.716725336348 + Root 10 = 35.560975663716 + Norms of the Right Residuals + Root I= 1 Norm= 4.94D-06 Max= 7.18D-07 + Root I= 2 Norm= 2.02D-06 Max= 4.03D-07 + Root I= 3 Norm= 1.71D-07 Max= 2.64D-08 + Root I= 4 Norm= 2.05D-07 Max= 3.08D-08 + Root I= 5 Norm= 7.92D-06 Max= 1.46D-06 + Root I= 6 Norm= 8.34D-07 Max= 1.89D-07 + Root I= 7 Norm= 1.92D-07 Max= 3.17D-08 + Root I= 8 Norm= 1.43D-07 Max= 2.33D-08 + Root I= 9 Norm= 9.79D-07 Max= 1.58D-07 + Root I= 10 Norm= 5.07D-07 Max= 7.67D-08 + New vectors created: 1 + + Right Eigenvector. + + Vector Nr. 124 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 124, NOld= 123, NNew= 1 + Right eigenvalues (eV) at iteration 15 + Root 1 = 14.609576542367 + Root 2 = 16.380379198294 + Root 3 = 20.751758709288 + Root 4 = 20.751758709560 + Root 5 = 24.111478089879 + Root 6 = 28.607836638318 + Root 7 = 28.774059566582 + Root 8 = 28.774059566582 + Root 9 = 34.716725336348 + Root 10 = 35.560975663716 + Norms of the Right Residuals + Root I= 1 Norm= 4.94D-06 Max= 7.18D-07 + Root I= 2 Norm= 2.02D-06 Max= 4.03D-07 + Root I= 3 Norm= 1.71D-07 Max= 2.64D-08 + Root I= 4 Norm= 2.05D-07 Max= 3.08D-08 + Root I= 5 Norm= 7.92D-06 Max= 1.46D-06 + Root I= 6 Norm= 8.34D-07 Max= 1.89D-07 + Root I= 7 Norm= 1.78D-07 Max= 3.25D-08 + Root I= 8 Norm= 1.43D-07 Max= 2.12D-08 + Root I= 9 Norm= 9.79D-07 Max= 1.58D-07 + Root I= 10 Norm= 5.07D-07 Max= 7.67D-08 + New vectors created: 0 + Final Eigenvalues for Irrep 1: + Root Hartree eV nm + 1 0.536892082272 14.609576542367 84.865011099024 + 2 0.601967885289 16.380379198294 75.690669941823 + 3 0.762613133374 20.751758709288 59.746351756928 + 4 0.762613133384 20.751758709560 59.746351756144 + 5 0.886080554135 24.111478089879 51.421230618807 + 6 1.051318697535 28.607836638318 43.339239212493 + 7 1.057427278014 28.774059566582 43.088875678146 + 8 1.057427278014 28.774059566582 43.088875678146 + 9 1.275816236114 34.716725336348 35.713099764104 + 10 1.306841866112 35.560975663716 34.865237870429 + + ============================================== + + EOM-CCSD transition properties + + ============================================== + + Excitation energies and oscillator strengths: + + ---------------------------------------------- + Excited State 1: Singlet-A 14.6096 eV 84.87 nm f=? + Right Eigenvector + Alpha Singles Amplitudes + I SymI A SymA Value + 1 1 2 1 0.686969 + Beta Singles Amplitudes + I SymI A SymA Value + 1 1 2 1 0.686969 + + ---------------------------------------------- + Excited State 2: Singlet-A 16.3804 eV 75.69 nm f=? + Right Eigenvector + Alpha Singles Amplitudes + I SymI A SymA Value + 1 1 3 1 0.691657 + Beta Singles Amplitudes + I SymI A SymA Value + 1 1 3 1 0.691657 + Alpha-Beta Doubles Amplitudes + I SymI J SymJ A SymA B SymB Value + 1 1 1 1 3 1 3 1 0.168064 + + ---------------------------------------------- + Excited State 3: Singlet-A 20.7518 eV 59.75 nm f=? + Right Eigenvector + Alpha Singles Amplitudes + I SymI A SymA Value + 1 1 4 1 0.370792 + 1 1 5 1 -0.586670 + Beta Singles Amplitudes + I SymI A SymA Value + 1 1 4 1 0.370792 + 1 1 5 1 -0.586670 + + ---------------------------------------------- + Excited State 4: Singlet-A 20.7518 eV 59.75 nm f=? + Right Eigenvector + Alpha Singles Amplitudes + I SymI A SymA Value + 1 1 4 1 0.614183 + 1 1 5 1 0.323183 + Beta Singles Amplitudes + I SymI A SymA Value + 1 1 4 1 0.614183 + 1 1 5 1 0.323183 + + ---------------------------------------------- + Excited State 5: Singlet-A 24.1115 eV 51.42 nm f=? + Right Eigenvector + Alpha Singles Amplitudes + I SymI A SymA Value + 1 1 6 1 -0.689673 + Beta Singles Amplitudes + I SymI A SymA Value + 1 1 6 1 -0.689673 + + ---------------------------------------------- + Excited State 6: Singlet-A 28.6078 eV 43.34 nm f=? + Right Eigenvector + Alpha Singles Amplitudes + I SymI A SymA Value + 1 1 7 1 0.661158 + Beta Singles Amplitudes + I SymI A SymA Value + 1 1 7 1 0.661158 + Alpha-Beta Doubles Amplitudes + I SymI J SymJ A SymA B SymB Value + 1 1 1 1 2 1 2 1 0.169684 + 1 1 1 1 2 1 6 1 0.134886 + 1 1 1 1 6 1 2 1 0.134886 + + ---------------------------------------------- + Excited State 7: Singlet-A 28.7741 eV 43.09 nm f=? + Right Eigenvector + Alpha Singles Amplitudes + I SymI A SymA Value + 1 1 8 1 0.482776 + 1 1 9 1 0.483041 + Beta Singles Amplitudes + I SymI A SymA Value + 1 1 8 1 0.482776 + 1 1 9 1 0.483041 + + ---------------------------------------------- + Excited State 8: Singlet-A 28.7741 eV 43.09 nm f=? + Right Eigenvector + Alpha Singles Amplitudes + I SymI A SymA Value + 1 1 8 1 0.649669 + 1 1 9 1 -0.210549 + Beta Singles Amplitudes + I SymI A SymA Value + 1 1 8 1 0.649669 + 1 1 9 1 -0.210549 + + ---------------------------------------------- + Excited State 9: Singlet-A 34.7167 eV 35.71 nm f=? + Right Eigenvector + Alpha Singles Amplitudes + I SymI A SymA Value + 1 1 7 1 -0.185606 + Beta Singles Amplitudes + I SymI A SymA Value + 1 1 7 1 -0.185606 + Alpha-Beta Doubles Amplitudes + I SymI J SymJ A SymA B SymB Value + 1 1 1 1 2 1 2 1 0.727599 + 1 1 1 1 2 1 6 1 0.396429 + 1 1 1 1 2 1 12 1 0.112965 + 1 1 1 1 3 1 3 1 -0.103363 + 1 1 1 1 6 1 2 1 0.396429 + 1 1 1 1 6 1 6 1 0.115890 + 1 1 1 1 12 1 2 1 0.112965 + + ---------------------------------------------- + Excited State 10: Singlet-A 35.5610 eV 34.87 nm f=? + Right Eigenvector + Alpha Singles Amplitudes + I SymI A SymA Value + 1 1 10 1 -0.665482 + Beta Singles Amplitudes + I SymI A SymA Value + 1 1 10 1 -0.665482 + Alpha-Beta Doubles Amplitudes + I SymI J SymJ A SymA B SymB Value + 1 1 1 1 3 1 3 1 -0.178932 + 1 1 1 1 4 1 4 1 0.138621 + 1 1 1 1 5 1 5 1 0.138621 + Total Energy, E(EOM-CCSD) = 0.151478215767 + SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=2 NState= 10 LETran= 350. + Discarding MO integrals. + Leave Link 913 at Fri Dec 4 12:15:02 2020, MaxMem= 33554432 cpu: 9.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l108.exe) + Variable Step Value + -------- ---- ----------- + 1 3 1.228322 + Leave Link 108 at Fri Dec 4 12:15:02 2020, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe) + --------------------------------------------------------------------------------------------------- + Z-MATRIX (ANGSTROMS AND DEGREES) + CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J + --------------------------------------------------------------------------------------------------- + 1 1 H + 2 2 H 1 0.650000( 1) + --------------------------------------------------------------------------------------------------- + Z-Matrix orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 0.000000 0.000000 0.650000 + --------------------------------------------------------------------- + Symmetry turned off by external request. + Stoichiometry H2 + Framework group D*H[C*(H.H)] + Deg. of freedom 1 + Full point group D*H NOp 8 + Rotational constants (GHZ): 0.0000000 2373.7519540 2373.7519540 + Leave Link 202 at Fri Dec 4 12:15:02 2020, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) + Standard basis: CC-pVQZ (6D, 10F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + 70 basis functions, 74 primitive gaussians, 70 cartesian basis functions + 1 alpha electrons 1 beta electrons + nuclear repulsion energy 0.8141187824 Hartrees. + IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 + IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 + NAtoms= 2 NActive= 2 NUniq= 2 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 1 integral format. + Two-electron integral symmetry is turned off. + Leave Link 301 at Fri Dec 4 12:15:02 2020, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + NBasis= 70 RedAO= T EigKep= 1.59D-05 NBF= 70 + NBsUse= 70 1.00D-06 EigRej= -1.00D+00 NBFU= 70 + Leave Link 302 at Fri Dec 4 12:15:03 2020, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l308.exe) + Leave Link 308 at Fri Dec 4 12:15:03 2020, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Fri Dec 4 12:15:03 2020, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) + Initial guess from the checkpoint file: "./Gau-33080.chk" + B after Tr= 0.000000 0.000000 0.047243 + Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. + Guess basis will be translated and rotated to current coordinates. + JPrj=2 DoOrth=T DoCkMO=T. + Generating alternative initial guess. + ExpMin= 8.99D-02 ExpMax= 8.26D+01 ExpMxC= 8.26D+01 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 + Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Harris En= -1.18425734413876 + Leave Link 401 at Fri Dec 4 12:15:03 2020, MaxMem= 33554432 cpu: 0.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe) + Closed shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + Two-electron integral symmetry not used. + Keep R1 ints in memory in canonical form, NReq=5071947. + IVT= 34094 IEndB= 34094 NGot= 33554432 MDV= 30431484 + LenX= 30431484 LenY= 30426143 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 2485 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + + Cycle 1 Pass 1 IDiag 1: + E= -1.12686989688563 + DIIS: error= 9.20D-03 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -1.12686989688563 IErMin= 1 ErrMin= 9.20D-03 + ErrMax= 9.20D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.13D-04 BMatP= 9.13D-04 + IDIUse=3 WtCom= 9.08D-01 WtEn= 9.20D-02 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 3.687 Goal= None Shift= 0.000 + GapD= 3.687 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. + RMSDP=1.26D-04 MaxDP=2.12D-03 OVMax= 1.28D-02 + + Cycle 2 Pass 1 IDiag 1: + E= -1.12747032874029 Delta-E= -0.000600431855 Rises=F Damp=F + DIIS: error= 1.16D-03 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -1.12747032874029 IErMin= 2 ErrMin= 1.16D-03 + ErrMax= 1.16D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.80D-06 BMatP= 9.13D-04 + IDIUse=3 WtCom= 9.88D-01 WtEn= 1.16D-02 + Coeff-Com: -0.815D-01 0.108D+01 + Coeff-En: 0.000D+00 0.100D+01 + Coeff: -0.806D-01 0.108D+01 + Gap= 0.777 Goal= None Shift= 0.000 + RMSDP=2.53D-05 MaxDP=4.63D-04 DE=-6.00D-04 OVMax= 2.19D-03 + + Cycle 3 Pass 1 IDiag 1: + E= -1.12748173039227 Delta-E= -0.000011401652 Rises=F Damp=F + DIIS: error= 9.59D-05 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -1.12748173039227 IErMin= 3 ErrMin= 9.59D-05 + ErrMax= 9.59D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.63D-08 BMatP= 7.80D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.136D-01-0.194D+00 0.118D+01 + Coeff: 0.136D-01-0.194D+00 0.118D+01 + Gap= 0.778 Goal= None Shift= 0.000 + RMSDP=4.71D-06 MaxDP=6.85D-05 DE=-1.14D-05 OVMax= 3.26D-04 + + Cycle 4 Pass 1 IDiag 1: + E= -1.12748191775062 Delta-E= -0.000000187358 Rises=F Damp=F + DIIS: error= 7.93D-06 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -1.12748191775062 IErMin= 4 ErrMin= 7.93D-06 + ErrMax= 7.93D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.86D-10 BMatP= 8.63D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.171D-02 0.272D-01-0.216D+00 0.119D+01 + Coeff: -0.171D-02 0.272D-01-0.216D+00 0.119D+01 + Gap= 0.778 Goal= None Shift= 0.000 + RMSDP=8.77D-07 MaxDP=2.14D-05 DE=-1.87D-07 OVMax= 3.53D-05 + + Cycle 5 Pass 1 IDiag 1: + E= -1.12748191974411 Delta-E= -0.000000001993 Rises=F Damp=F + DIIS: error= 5.14D-07 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -1.12748191974411 IErMin= 5 ErrMin= 5.14D-07 + ErrMax= 5.14D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.24D-12 BMatP= 8.86D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.148D-03-0.247D-02 0.219D-01-0.164D+00 0.114D+01 + Coeff: 0.148D-03-0.247D-02 0.219D-01-0.164D+00 0.114D+01 + Gap= 0.778 Goal= None Shift= 0.000 + RMSDP=9.18D-08 MaxDP=2.51D-06 DE=-1.99D-09 OVMax= 2.17D-06 + + Cycle 6 Pass 1 IDiag 1: + E= -1.12748191975156 Delta-E= -0.000000000007 Rises=F Damp=F + DIIS: error= 2.55D-08 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -1.12748191975156 IErMin= 6 ErrMin= 2.55D-08 + ErrMax= 2.55D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.90D-15 BMatP= 3.24D-12 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.125D-04 0.210D-03-0.189D-02 0.146D-01-0.127D+00 0.111D+01 + Coeff: -0.125D-04 0.210D-03-0.189D-02 0.146D-01-0.127D+00 0.111D+01 + Gap= 0.778 Goal= None Shift= 0.000 + RMSDP=4.22D-09 MaxDP=1.19D-07 DE=-7.44D-12 OVMax= 7.49D-08 + + SCF Done: E(RHF) = -1.12748191975 A.U. after 6 cycles + NFock= 6 Conv=0.42D-08 -V/T= 1.9170 + KE= 1.229530214200D+00 PE=-3.863926805730D+00 EE= 6.927958893324D-01 + Leave Link 502 at Fri Dec 4 12:15:03 2020, MaxMem= 33554432 cpu: 0.3 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) + Range of M.O.s used for correlation: 1 70 + NBasis= 70 NAE= 1 NBE= 1 NFC= 0 NFV= 0 + NROrb= 70 NOA= 1 NOB= 1 NVA= 69 NVB= 69 + + **** Warning!!: The largest alpha MO coefficient is 0.10028133D+03 + + Leave Link 801 at Fri Dec 4 12:15:03 2020, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l914.exe) + RHF ground state + Change in basis so generating new CIS guesses. + MDV= 33554432 DFT=F DoStab=F Mixed=F DoRPA=F DoScal=F NonHer=F + Keep R1, R2, and R3 ints in memory in canonical form, NReq=11207707. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 2485 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Making orbital integer symmetry assigments: + 40 initial guesses have been made. + Convergence on wavefunction: 0.001000000000000 + Davidson Disk Diagonalization: ConvIn= 1.00D-03 SkipCon=T Conv= 1.00D-03. + Max sub-space: 200 roots to seek: 40 dimension of matrix: 138 + Iteration 1 Dimension 40 NMult 0 NNew 40 + CISAX will form 40 AO SS matrices at one time. + NMat= 40 NSing= 40 JSym2X= 0. + Excitation Energies [eV] at current iteration: + Root 1 : 14.255261488528580 + Root 2 : 16.220475175446120 + Root 3 : 20.604799954601750 + Root 4 : 20.604799954601890 + Root 5 : 23.490673121334930 + Root 6 : 28.627371150859450 + Root 7 : 28.679703114166930 + Root 8 : 28.679703114167080 + Root 9 : 35.874042518403340 + Root 10 : 37.182839143297240 + Root 11 : 45.132732548242730 + Root 12 : 52.057013222905400 + Root 13 : 52.057013222905880 + Root 14 : 57.236595895403180 + Root 15 : 57.236595895403270 + Root 16 : 62.681605642926030 + Root 17 : 65.519054093696230 + Root 18 : 65.519054093696820 + Root 19 : 74.277276516928570 + Root 20 : 74.277276516928670 + Root 21 : 74.524184495973160 + Root 22 : 74.524184495973190 + Root 23 : 78.537889745741280 + Root 24 : 82.869801791848660 + Root 25 : 93.255279434317540 + Root 26 : 96.842747499565800 + Root 27 : 96.842747499573220 + Root 28 : 98.692872106279480 + Root 29 : 117.548592080032500 + Root 30 : 117.548592080037900 + Root 31 : 128.935354499539200 + Root 32 : 141.683027242690000 + Root 33 : 141.683027242701100 + Root 34 : 144.889410800510600 + Root 35 : 155.874109082447600 + Root 36 : 155.874109082447800 + Root 37 : 176.450082114600500 + Root 38 : 176.450082114601300 + Root 39 : 188.327297622416500 + Root 40 : 188.327297622416600 + Iteration 2 Dimension 67 NMult 40 NNew 27 + CISAX will form 27 AO SS matrices at one time. + NMat= 27 NSing= 27 JSym2X= 0. + Root 1 has converged. + Root 2 has converged. + Root 3 not converged, maximum delta is 0.185682363443235 + Root 4 not converged, maximum delta is 0.185682363443236 + Root 5 has converged. + Root 6 has converged. + Root 7 not converged, maximum delta is 0.484010758274028 + Root 8 not converged, maximum delta is 0.484010758274028 + Root 9 not converged, maximum delta is 0.001528544728439 + Root 10 has converged. + Excitation Energies [eV] at current iteration: + Root 1 : 14.255222566875110 Change is -0.000038921653477 + Root 2 : 16.220220675651050 Change is -0.000254499795077 + Root 3 : 20.604648137775150 Change is -0.000151816826598 + Root 4 : 20.604648137775230 Change is -0.000151816826671 + Root 5 : 23.490439049231390 Change is -0.000234072103538 + Root 6 : 28.627283918689600 Change is -0.000087232169845 + Root 7 : 28.679678524344750 Change is -0.000024589822183 + Root 8 : 28.679678524344830 Change is -0.000024589822256 + Root 9 : 35.872986869416450 Change is -0.001055648986891 + Root 10 : 37.182835618447430 Change is -0.000003524849806 + Root 11 : 45.131876603795900 Change is -0.000855944446830 + Root 12 : 52.055828425366450 Change is -0.001184797539426 + Root 13 : 52.055828425366460 Change is -0.001184797538937 + Root 14 : 57.235901213329940 Change is -0.000694682073242 + Root 15 : 57.235901213330000 Change is -0.000694682073267 + Root 16 : 62.680753624766260 Change is -0.000852018159770 + Root 17 : 65.518750444048960 Change is -0.000303649647263 + Root 18 : 65.518750444049400 Change is -0.000303649647432 + Root 19 : 74.276762810103450 Change is -0.000513706825211 + Root 20 : 74.276762810103590 Change is -0.000513706824981 + Root 21 : 74.523181937204500 Change is -0.001002558768668 + Root 22 : 74.523181937204510 Change is -0.001002558768668 + Root 23 : 78.537463960810100 Change is -0.000425784931185 + Root 24 : 82.865047388770580 Change is -0.004754403078086 + Root 25 : 93.251264242174730 Change is -0.004015192142813 + Root 26 : 96.841935533190370 Change is -0.000811966375435 + Root 27 : 96.841935533197700 Change is -0.000811966375532 + Root 28 : 98.691163087274110 Change is -0.001709019005381 + Root 29 : 117.543474448115100 Change is -0.005117631917396 + Root 30 : 117.543474448120500 Change is -0.005117631917372 + Root 31 : 128.929551881822700 Change is -0.005802617716520 + Root 32 : 141.680369332944500 Change is -0.002657909745497 + Root 33 : 141.680369332955500 Change is -0.002657909745666 + Root 34 : 144.886259604055700 Change is -0.003151196454986 + Root 35 : 155.874109082447700 Change is 0.000000000000024 + Root 36 : 155.874109082447800 Change is 0.000000000000048 + Root 37 : 176.447807236107100 Change is -0.002274878493340 + Root 38 : 176.447807236107300 Change is -0.002274878493993 + Root 39 : 188.327297622416500 Change is -0.000000000000048 + Root 40 : 188.327297622416600 Change is 0.000000000000024 + Convergence achieved on expansion vectors. + *********************************************************************** + Excited states from singles matrix: + *********************************************************************** + + 1PDM for each excited state written to RWF 633 + Ground to excited state transition densities written to RWF 633 + Ground to excited state transition electric dipole moments (Au): + state X Y Z Dip. S. Osc. + 1 0.0000 0.0000 1.1134 1.2396 0.4329 + 2 0.0000 0.0000 0.0000 0.0000 0.0000 + 3 1.1471 0.0646 0.0000 1.3200 0.6664 + 4 0.0646 -1.1471 0.0000 1.3200 0.6664 + 5 0.0000 0.0000 -0.7216 0.5207 0.2996 + 6 0.0000 0.0000 0.0000 0.0000 0.0000 + 7 0.0000 0.0000 0.0000 0.0000 0.0000 + 8 0.0000 0.0000 0.0000 0.0000 0.0000 + 9 0.0000 0.0000 0.0000 0.0000 0.0000 + 10 0.0000 0.0000 -0.0184 0.0003 0.0003 + Ground to excited state transition velocity dipole moments (Au): + state X Y Z Dip. S. Osc. + 1 0.0000 0.0000 -0.5025 0.2525 0.3213 + 2 0.0000 0.0000 0.0000 0.0000 0.0000 + 3 -0.7282 -0.0410 0.0000 0.5320 0.4684 + 4 -0.0410 0.7282 0.0000 0.5320 0.4684 + 5 0.0000 0.0000 0.5134 0.2636 0.2035 + 6 0.0000 0.0000 0.0000 0.0000 0.0000 + 7 0.0000 0.0000 0.0000 0.0000 0.0000 + 8 0.0000 0.0000 0.0000 0.0000 0.0000 + 9 0.0000 0.0000 0.0000 0.0000 0.0000 + 10 0.0000 0.0000 0.0242 0.0006 0.0003 + Ground to excited state transition magnetic dipole moments (Au): + state X Y Z + 1 0.0000 0.0000 0.0000 + 2 0.0000 0.0000 0.0000 + 3 0.0252 -0.4472 0.0000 + 4 -0.4472 -0.0252 0.0000 + 5 0.0000 0.0000 0.0000 + 6 0.0000 0.0000 0.0000 + 7 0.1018 -0.0630 0.0000 + 8 0.0630 0.1018 0.0000 + 9 0.0000 0.0000 0.0000 + 10 0.0000 0.0000 0.0000 + Ground to excited state transition velocity quadrupole moments (Au): + state XX YY ZZ XY XZ YZ + 1 0.0000 0.0000 -0.6172 0.0000 0.0000 0.0000 + 2 -0.6630 -0.6630 -0.5972 0.0000 0.0000 0.0000 + 3 0.0000 0.0000 0.0000 0.0000 -0.4472 -0.0252 + 4 0.0000 0.0000 0.0000 0.0000 -0.0252 0.4472 + 5 0.0000 0.0000 0.6306 0.0000 0.0000 0.0000 + 6 0.3956 0.3956 -1.4988 0.0000 0.0000 0.0000 + 7 0.0000 0.0000 0.0000 0.0000 -0.6006 -0.9699 + 8 0.0000 0.0000 0.0000 0.0000 0.9699 -0.6006 + 9 0.6578 0.6578 -0.0402 0.0000 0.0000 0.0000 + 10 0.0000 0.0000 0.0297 0.0000 0.0000 0.0000 + <0|del|b> * + <0|del|b> * + Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss) + state XX YY ZZ R(velocity) E-M Angle + 1 0.0000 0.0000 0.0000 0.0000 90.00 + 2 0.0000 0.0000 0.0000 0.0000 90.00 + 3 0.0000 0.0000 0.0000 0.0000 90.00 + 4 0.0000 0.0000 0.0000 0.0000 90.00 + 5 0.0000 0.0000 0.0000 0.0000 90.00 + 6 0.0000 0.0000 0.0000 0.0000 90.00 + 7 0.0000 0.0000 0.0000 0.0000 90.00 + 8 0.0000 0.0000 0.0000 0.0000 90.00 + 9 0.0000 0.0000 0.0000 0.0000 90.00 + 10 0.0000 0.0000 0.0000 0.0000 90.00 + 1/2[<0|r|b>* + (<0|rxdel|b>*)*] + Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss) + state XX YY ZZ R(length) + 1 0.0000 0.0000 0.0000 0.0000 + 2 0.0000 0.0000 0.0000 0.0000 + 3 -20.4178 20.4178 0.0000 0.0000 + 4 20.4178 -20.4178 0.0000 0.0000 + 5 0.0000 0.0000 0.0000 0.0000 + 6 0.0000 0.0000 0.0000 0.0000 + 7 0.0000 0.0000 0.0000 0.0000 + 8 0.0000 0.0000 0.0000 0.0000 + 9 0.0000 0.0000 0.0000 0.0000 + 10 0.0000 0.0000 0.0000 0.0000 + 1/2[<0|del|b>* + (<0|r|b>*)*] (Au) + state X Y Z Dip. S. Osc.(frdel) + 1 0.0000 0.0000 -0.5594 0.5594 0.3730 + 2 0.0000 0.0000 0.0000 0.0000 0.0000 + 3 -0.8353 -0.0026 0.0000 0.8380 0.5587 + 4 -0.0026 -0.8353 0.0000 0.8380 0.5587 + 5 0.0000 0.0000 -0.3704 0.3704 0.2470 + 6 0.0000 0.0000 0.0000 0.0000 0.0000 + 7 0.0000 0.0000 0.0000 0.0000 0.0000 + 8 0.0000 0.0000 0.0000 0.0000 0.0000 + 9 0.0000 0.0000 0.0000 0.0000 0.0000 + 10 0.0000 0.0000 -0.0004 0.0004 0.0003 + + Excitation energies and oscillator strengths: + + Excited state symmetry could not be determined. + Excited State 1: Singlet-?Sym 14.2552 eV 86.97 nm f=0.4329 =0.000 + 1 -> 2 0.70237 + + Excited state symmetry could not be determined. + Excited State 2: Singlet-?Sym 16.2202 eV 76.44 nm f=0.0000 =0.000 + 1 -> 3 0.70669 + + Excited state symmetry could not be determined. + Excited State 3: Singlet-?Sym 20.6046 eV 60.17 nm f=0.6664 =0.000 + 1 -> 4 0.48119 + 1 -> 5 0.51789 + + Excited state symmetry could not be determined. + Excited State 4: Singlet-?Sym 20.6046 eV 60.17 nm f=0.6664 =0.000 + 1 -> 4 -0.51789 + 1 -> 5 0.48119 + + Excited state symmetry could not be determined. + Excited State 5: Singlet-?Sym 23.4904 eV 52.78 nm f=0.2996 =0.000 + 1 -> 6 0.70183 + + Excited state symmetry could not be determined. + Excited State 6: Singlet-?Sym 28.6273 eV 43.31 nm f=0.0000 =0.000 + 1 -> 7 0.70232 + + Excited state symmetry could not be determined. + Excited State 7: Singlet-?Sym 28.6797 eV 43.23 nm f=0.0000 =0.000 + 1 -> 8 0.60557 + 1 -> 9 0.36401 + + Excited state symmetry could not be determined. + Excited State 8: Singlet-?Sym 28.6797 eV 43.23 nm f=0.0000 =0.000 + 1 -> 8 -0.36401 + 1 -> 9 0.60557 + + Excited state symmetry could not be determined. + Excited State 9: Singlet-?Sym 35.8730 eV 34.56 nm f=0.0000 =0.000 + 1 -> 10 0.70241 + + Excited state symmetry could not be determined. + Excited State 10: Singlet-?Sym 37.1828 eV 33.34 nm f=0.0003 =0.000 + 1 -> 11 0.70664 + This state for optimization and/or second-order correction. + Total Energy, E(CIS) = 0.238962205585 + Copying the excited state density for this state as the 1-particle RhoCI density. + SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 10 LETran= 190. + Leave Link 914 at Fri Dec 4 12:15:05 2020, MaxMem= 33554432 cpu: 0.6 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) + Windowed orbitals will be sorted by symmetry type. + Range of M.O.s used for correlation: 1 70 + NBasis= 70 NAE= 1 NBE= 1 NFC= 0 NFV= 0 + NROrb= 70 NOA= 1 NOB= 1 NVA= 69 NVB= 69 + + **** Warning!!: The largest alpha MO coefficient is 0.10028133D+03 + + Leave Link 801 at Fri Dec 4 12:15:05 2020, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe) + Closed-shell transformation, MDV= 33554432 ITran=4 ISComp=1. + Semi-Direct transformation. + ModeAB= 2 MOrb= 1 LenV= 33275767 + LASXX= 166635 LTotXX= 166635 LenRXX= 166635 + LTotAB= 173881 MaxLAS= 173950 LenRXY= 173950 + NonZer= 333270 LenScr= 917504 LnRSAI= 0 + LnScr1= 0 LExtra= 0 Total= 1258089 + MaxDsk= -1 SrtSym= F ITran= 4 + DoSDTr: NPSUse= 1 + JobTyp=0 Pass 1: I= 1 to 1. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Complete sort for second half transformation. + Second half transformation complete. + Spin components of T(2) and E(2): + alpha-alpha T2 = 0.0000000000D+00 E2= 0.0000000000D+00 + alpha-beta T2 = 0.9367511840D-02 E2= -0.3294710806D-01 + beta-beta T2 = 0.0000000000D+00 E2= 0.0000000000D+00 + ANorm= 0.1004672838D+01 + E2 = -0.3294710806D-01 EUMP2 = -0.11604290278125D+01 + Leave Link 804 at Fri Dec 4 12:15:05 2020, MaxMem= 33554432 cpu: 0.3 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe) + CIDS: MDV= 33554432. + IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0 + Using DD3R+UMP44R for 1st iteration, S=T. + Using DD4RQ for 2nd and later iterations. + Keep R2 and R3 ints in memory in canonical form, NReq=8119048. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 2485 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Coupled Cluster theory with single and double substitutions + =========================================================== + Iterations= 50 Convergence= 0.100D-07 + Iteration Nr. 1 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + MP4(R+Q)= 0.30863242D-03 + Maximum subspace dimension= 5 + Norm of the A-vectors is 2.2651062D-02 conv= 1.00D-06. + RLE energy= -0.0381436475 + E3= -0.47990458D-02 EUMP3= -0.11652280736D+01 + E4(DQ)= -0.12306708D-02 UMP4(DQ)= -0.11664587445D+01 + E4(SDQ)= -0.12845914D-02 UMP4(SDQ)= -0.11665126650D+01 + VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: + DE(Corr)= -0.37435692E-01 E(Corr)= -1.1649176115 + NORM(A)= 0.10070555D+01 + Iteration Nr. 2 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Norm of the A-vectors is 5.2191850D-03 conv= 1.00D-06. + RLE energy= -0.0394800845 + DE(Corr)= -0.39082318E-01 E(CORR)= -1.1665642376 Delta=-1.65D-03 + NORM(A)= 0.10077747D+01 + Iteration Nr. 3 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Norm of the A-vectors is 8.2419594D-04 conv= 1.00D-06. + RLE energy= -0.0394995779 + DE(Corr)= -0.39474972E-01 E(CORR)= -1.1669568918 Delta=-3.93D-04 + NORM(A)= 0.10078222D+01 + Iteration Nr. 4 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Norm of the A-vectors is 1.4043787D-04 conv= 1.00D-06. + RLE energy= -0.0395045051 + DE(Corr)= -0.39502181E-01 E(CORR)= -1.1669841003 Delta=-2.72D-05 + NORM(A)= 0.10078282D+01 + Iteration Nr. 5 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Norm of the A-vectors is 1.5122414D-05 conv= 1.00D-06. + RLE energy= -0.0395038943 + DE(Corr)= -0.39504028E-01 E(CORR)= -1.1669859480 Delta=-1.85D-06 + NORM(A)= 0.10078280D+01 + Iteration Nr. 6 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Norm of the A-vectors is 2.3977340D-06 conv= 1.00D-06. + RLE energy= -0.0395039324 + DE(Corr)= -0.39503909E-01 E(CORR)= -1.1669858283 Delta= 1.20D-07 + NORM(A)= 0.10078279D+01 + Iteration Nr. 7 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Norm of the A-vectors is 4.7752861D-07 conv= 1.00D-06. + RLE energy= -0.0395039140 + DE(Corr)= -0.39503914E-01 E(CORR)= -1.1669858339 Delta=-5.58D-09 + NORM(A)= 0.10078279D+01 + CI/CC converged in 7 iterations to DelEn=-5.58D-09 Conv= 1.00D-08 ErrA1= 4.78D-07 Conv= 1.00D-06 + Largest amplitude= 4.60D-02 + + Z-AMPLITUDE ITERATIONS + + + ====================================== + + EOM-CCSD + + ====================================== + + Processing Closed Shell Singlets + + ***************************************************** + Starting Irrep 1 + Dimension of the space: + Singles AA= 69, Singles BB= 69, Doubles AA= 0, + Doubles AB= 4761, Doubles BB= 0, Total= 4830 + EnOnly = T DoTwo = F, DoSame = F, DoRgt = T, DoLft = F, DoTrip = F, + MSek = 10, InMSek = 10, MConv = 10, MaxMI = 200, Conv = 1.00D-05 + + Right Eigenvector. + + Vector Nr. 1 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 2 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 3 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 4 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 5 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 6 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 7 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 8 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 9 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 10 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 10, NOld= 0, NNew= 10 + Right eigenvalues (eV) at iteration 1 + Root 1 = 15.308601196918 + Root 2 = 17.263077467787 + Root 3 = 21.651720127359 + Root 4 = 21.651720127359 + Root 5 = 24.556349920599 + Root 6 = 29.683486654865 + Root 7 = 29.731205959557 + Root 8 = 29.731205959557 + Root 9 = 36.927416832437 + Root 10 = 38.234354478353 + Right complex eigenvalues found among the MSek states: 2 + Norms of the Right Residuals + Root I= 1 Norm= 3.76D-01 Max= 1.14D-01 + Root I= 2 Norm= 3.81D-01 Max= 1.91D-01 + Root I= 3 Norm= 4.31D-01 Max= 1.38D-01 + Root I= 4 Norm= 4.31D-01 Max= 1.41D-01 + Root I= 5 Norm= 4.89D-01 Max= 1.13D-01 + Root I= 6 Norm= 3.98D-01 Max= 1.44D-01 + Root I= 7 Norm= 3.83D-01 Max= 8.84D-02 + Root I= 8 Norm= 3.83D-01 Max= 1.05D-01 + Root I= 9 Norm= 4.95D-01 Max= 1.56D-01 + Root I= 10 Norm= 3.24D-01 Max= 1.08D-01 + Root I= 11 Norm= 1.18D+00 Max= 8.53D-01 + Root I= 12 Norm= 1.18D+00 Max= 1.02D+00 + New vectors created: 12 + + Right Eigenvector. + + Vector Nr. 11 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 12 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 13 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 14 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 15 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 16 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 17 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 18 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 19 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 20 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 21 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 22 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 22, NOld= 10, NNew= 12 + Right eigenvalues (eV) at iteration 2 + Root 1 = 14.155854237525 + Root 2 = 16.106578398107 + Root 3 = 20.396328648906 + Root 4 = 20.396328648906 + Root 5 = 23.439553519484 + Root 6 = 28.167620221129 + Root 7 = 28.298302947760 + Root 8 = 28.298302947760 + Root 9 = 35.478105189183 + Root 10 = 37.126697205845 + Right complex eigenvalues found among the MSek states: 2 + Norms of the Right Residuals + Root I= 1 Norm= 1.00D-01 Max= 2.20D-02 + Root I= 2 Norm= 1.01D-01 Max= 2.93D-02 + Root I= 3 Norm= 1.18D-01 Max= 1.92D-02 + Root I= 4 Norm= 1.18D-01 Max= 1.96D-02 + Root I= 5 Norm= 1.19D-01 Max= 1.53D-02 + Root I= 6 Norm= 1.64D-01 Max= 3.19D-02 + Root I= 7 Norm= 1.44D-01 Max= 3.53D-02 + Root I= 8 Norm= 1.44D-01 Max= 3.39D-02 + Root I= 9 Norm= 1.46D-01 Max= 2.79D-02 + Root I= 10 Norm= 1.00D-01 Max= 2.29D-02 + Root I= 11 Norm= 1.19D+00 Max= 9.78D-01 + Root I= 12 Norm= 1.19D+00 Max= 1.11D+00 + New vectors created: 12 + + Right Eigenvector. + + Vector Nr. 23 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 24 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 25 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 26 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 27 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 28 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 29 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 30 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 31 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 32 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 33 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 34 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 34, NOld= 22, NNew= 12 + Right eigenvalues (eV) at iteration 3 + Root 1 = 14.104640572682 + Root 2 = 16.057227903217 + Root 3 = 20.337463598674 + Root 4 = 20.337463598674 + Root 5 = 23.394185503262 + Root 6 = 27.917327016587 + Root 7 = 28.160813525740 + Root 8 = 28.160813525740 + Root 9 = 35.309454552631 + Root 10 = 37.070255766643 + Right complex eigenvalues found among the MSek states: 2 + Norms of the Right Residuals + Root I= 1 Norm= 1.88D-02 Max= 4.00D-03 + Root I= 2 Norm= 1.70D-02 Max= 6.15D-03 + Root I= 3 Norm= 2.24D-02 Max= 4.44D-03 + Root I= 4 Norm= 2.25D-02 Max= 4.40D-03 + Root I= 5 Norm= 1.80D-02 Max= 3.41D-03 + Root I= 6 Norm= 9.16D-02 Max= 1.66D-02 + Root I= 7 Norm= 3.46D-02 Max= 7.98D-03 + Root I= 8 Norm= 3.46D-02 Max= 8.16D-03 + Root I= 9 Norm= 7.04D-02 Max= 2.75D-02 + Root I= 10 Norm= 2.10D-02 Max= 3.98D-03 + Root I= 11 Norm= 1.07D+00 Max= 9.87D-01 + Root I= 12 Norm= 1.07D+00 Max= 9.64D-01 + New vectors created: 12 + + Right Eigenvector. + + Vector Nr. 35 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 36 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 37 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 38 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 39 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 40 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 41 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 42 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 43 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 44 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 45 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 46 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 46, NOld= 34, NNew= 12 + Right eigenvalues (eV) at iteration 4 + Root 1 = 14.102459937388 + Root 2 = 16.055814873587 + Root 3 = 20.335650213355 + Root 4 = 20.335650213355 + Root 5 = 23.393105649992 + Root 6 = 27.838115091386 + Root 7 = 28.155300048231 + Root 8 = 28.155300048231 + Root 9 = 34.225315067315 + Root 10 = 35.338496480231 + Right complex eigenvalues found among the MSek states: 2 + Norms of the Right Residuals + Root I= 1 Norm= 4.56D-03 Max= 8.01D-04 + Root I= 2 Norm= 2.97D-03 Max= 6.44D-04 + Root I= 3 Norm= 3.82D-03 Max= 5.66D-04 + Root I= 4 Norm= 3.82D-03 Max= 5.67D-04 + Root I= 5 Norm= 3.54D-03 Max= 5.29D-04 + Root I= 6 Norm= 4.31D-02 Max= 8.13D-03 + Root I= 7 Norm= 7.54D-03 Max= 1.64D-03 + Root I= 8 Norm= 7.54D-03 Max= 1.71D-03 + Root I= 9 Norm= 3.55D-01 Max= 5.97D-02 + Root I= 10 Norm= 1.18D-01 Max= 2.28D-02 + Root I= 11 Norm= 1.08D+00 Max= 9.01D-01 + Root I= 12 Norm= 1.08D+00 Max= 7.16D-01 + New vectors created: 12 + + Right Eigenvector. + + Vector Nr. 47 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 48 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 49 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 50 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 51 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 52 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 53 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 54 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 55 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 56 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 57 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 58 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 58, NOld= 46, NNew= 12 + Right eigenvalues (eV) at iteration 5 + Root 1 = 14.102328620106 + Root 2 = 16.055741276257 + Root 3 = 20.335544588233 + Root 4 = 20.335544588234 + Root 5 = 23.393027049902 + Root 6 = 27.831132313806 + Root 7 = 28.154797474753 + Root 8 = 28.154797474753 + Root 9 = 33.046955693160 + Root 10 = 35.290669891642 + Right complex eigenvalues found among the MSek states: 2 + Norms of the Right Residuals + Root I= 1 Norm= 5.76D-04 Max= 9.40D-05 + Root I= 2 Norm= 3.61D-04 Max= 6.99D-05 + Root I= 3 Norm= 5.99D-04 Max= 8.37D-05 + Root I= 4 Norm= 5.98D-04 Max= 8.95D-05 + Root I= 5 Norm= 5.56D-04 Max= 8.59D-05 + Root I= 6 Norm= 7.21D-03 Max= 1.29D-03 + Root I= 7 Norm= 1.11D-03 Max= 3.02D-04 + Root I= 8 Norm= 1.11D-03 Max= 2.92D-04 + Root I= 9 Norm= 7.53D-02 Max= 2.09D-02 + Root I= 10 Norm= 1.69D-02 Max= 4.24D-03 + Root I= 11 Norm= 1.08D+00 Max= 7.32D-01 + Root I= 12 Norm= 1.08D+00 Max= 9.33D-01 + New vectors created: 12 + + Right Eigenvector. + + Vector Nr. 59 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 60 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 61 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 62 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 63 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 64 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 65 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 66 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 67 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 68 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 69 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 70 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 70, NOld= 58, NNew= 12 + Right eigenvalues (eV) at iteration 6 + Root 1 = 14.102327688652 + Root 2 = 16.055742864866 + Root 3 = 20.335544131250 + Root 4 = 20.335544131250 + Root 5 = 23.393030834677 + Root 6 = 27.831046888423 + Root 7 = 28.154782516934 + Root 8 = 28.154782516934 + Root 9 = 32.972949445335 + Root 10 = 35.288162780787 + Right complex eigenvalues found among the MSek states: 2 + Norms of the Right Residuals + Root I= 1 Norm= 6.37D-05 Max= 9.53D-06 + Root I= 2 Norm= 4.14D-05 Max= 1.14D-05 + Root I= 3 Norm= 1.56D-04 Max= 2.51D-05 + Root I= 4 Norm= 1.63D-04 Max= 2.51D-05 + Root I= 5 Norm= 1.10D-04 Max= 1.46D-05 + Root I= 6 Norm= 1.13D-03 Max= 3.25D-04 + Root I= 7 Norm= 1.85D-04 Max= 3.53D-05 + Root I= 8 Norm= 1.85D-04 Max= 3.25D-05 + Root I= 9 Norm= 2.49D-02 Max= 6.76D-03 + Root I= 10 Norm= 6.61D-03 Max= 1.55D-03 + Root I= 11 Norm= 1.07D+00 Max= 9.64D-01 + Root I= 12 Norm= 1.07D+00 Max= 8.39D-01 + New vectors created: 12 + + Right Eigenvector. + + Vector Nr. 71 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 72 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 73 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 74 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 75 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 76 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 77 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 78 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 79 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 80 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 81 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 82 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 82, NOld= 70, NNew= 12 + Right eigenvalues (eV) at iteration 7 + Root 1 = 14.102327976848 + Root 2 = 16.055742678929 + Root 3 = 20.335543881090 + Root 4 = 20.335543881090 + Root 5 = 23.393030209806 + Root 6 = 27.831024100618 + Root 7 = 28.154783094649 + Root 8 = 28.154783094649 + Root 9 = 32.967105077480 + Root 10 = 35.288032393077 + Right complex eigenvalues found among the MSek states: 2 + Norms of the Right Residuals + Root I= 1 Norm= 7.03D-06 Max= 1.34D-06 + Root I= 2 Norm= 4.46D-06 Max= 5.47D-07 + Root I= 3 Norm= 1.87D-05 Max= 2.30D-06 + Root I= 4 Norm= 1.86D-05 Max= 2.85D-06 + Root I= 5 Norm= 1.78D-05 Max= 2.75D-06 + Root I= 6 Norm= 1.48D-04 Max= 2.52D-05 + Root I= 7 Norm= 2.54D-05 Max= 3.91D-06 + Root I= 8 Norm= 2.54D-05 Max= 4.41D-06 + Root I= 9 Norm= 3.48D-03 Max= 7.50D-04 + Root I= 10 Norm= 1.03D-03 Max= 2.01D-04 + Root I= 11 Norm= 1.05D+00 Max= 8.61D-01 + Root I= 12 Norm= 1.05D+00 Max= 7.47D-01 + New vectors created: 10 + + Right Eigenvector. + + Vector Nr. 83 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 84 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 85 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 86 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 87 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 88 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 89 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 90 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 91 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 92 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 92, NOld= 82, NNew= 10 + Right eigenvalues (eV) at iteration 8 + Root 1 = 14.102327997765 + Root 2 = 16.055742697194 + Root 3 = 20.335543943922 + Root 4 = 20.335543943922 + Root 5 = 23.393030221755 + Root 6 = 27.831028358278 + Root 7 = 28.154782874618 + Root 8 = 28.154782874618 + Root 9 = 32.967058528860 + Root 10 = 35.288036479889 + Norms of the Right Residuals + Root I= 1 Norm= 3.23D-06 Max= 5.39D-07 + Root I= 2 Norm= 2.00D-06 Max= 4.03D-07 + Root I= 3 Norm= 2.05D-06 Max= 3.50D-07 + Root I= 4 Norm= 2.26D-06 Max= 3.63D-07 + Root I= 5 Norm= 2.34D-06 Max= 3.75D-07 + Root I= 6 Norm= 2.08D-05 Max= 2.98D-06 + Root I= 7 Norm= 2.91D-06 Max= 4.98D-07 + Root I= 8 Norm= 2.91D-06 Max= 4.56D-07 + Root I= 9 Norm= 4.16D-04 Max= 7.40D-05 + Root I= 10 Norm= 1.30D-04 Max= 2.58D-05 + New vectors created: 7 + + Right Eigenvector. + + Vector Nr. 93 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 94 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 95 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 96 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 97 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 98 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 99 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 99, NOld= 92, NNew= 7 + Right eigenvalues (eV) at iteration 9 + Root 1 = 14.102327997765 + Root 2 = 16.055742697390 + Root 3 = 20.335543950763 + Root 4 = 20.335543950817 + Root 5 = 23.393030221755 + Root 6 = 27.831028809492 + Root 7 = 28.154782859794 + Root 8 = 28.154782859794 + Root 9 = 32.967086648945 + Root 10 = 35.288036739101 + Norms of the Right Residuals + Root I= 1 Norm= 3.23D-06 Max= 5.39D-07 + Root I= 2 Norm= 2.00D-06 Max= 4.31D-07 + Root I= 3 Norm= 3.28D-07 Max= 3.62D-08 + Root I= 4 Norm= 3.20D-07 Max= 3.26D-08 + Root I= 5 Norm= 2.34D-06 Max= 3.75D-07 + Root I= 6 Norm= 2.78D-06 Max= 3.96D-07 + Root I= 7 Norm= 7.32D-07 Max= 1.09D-07 + Root I= 8 Norm= 7.06D-07 Max= 1.06D-07 + Root I= 9 Norm= 5.78D-05 Max= 8.87D-06 + Root I= 10 Norm= 2.02D-05 Max= 2.95D-06 + New vectors created: 6 + + Right Eigenvector. + + Vector Nr. 100 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 101 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 102 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 103 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 104 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 105 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 105, NOld= 99, NNew= 6 + Right eigenvalues (eV) at iteration 10 + Root 1 = 14.102327997765 + Root 2 = 16.055742697648 + Root 3 = 20.335543948825 + Root 4 = 20.335543948825 + Root 5 = 23.393030221755 + Root 6 = 27.831028800328 + Root 7 = 28.154782863501 + Root 8 = 28.154782864468 + Root 9 = 32.967088194730 + Root 10 = 35.288036436257 + Norms of the Right Residuals + Root I= 1 Norm= 3.23D-06 Max= 5.39D-07 + Root I= 2 Norm= 2.00D-06 Max= 4.27D-07 + Root I= 3 Norm= 2.00D-07 Max= 3.39D-08 + Root I= 4 Norm= 2.21D-07 Max= 3.63D-08 + Root I= 5 Norm= 2.34D-06 Max= 3.75D-07 + Root I= 6 Norm= 9.16D-07 Max= 1.74D-07 + Root I= 7 Norm= 2.90D-07 Max= 3.46D-08 + Root I= 8 Norm= 1.29D-07 Max= 1.78D-08 + Root I= 9 Norm= 5.63D-06 Max= 9.01D-07 + Root I= 10 Norm= 2.54D-06 Max= 5.02D-07 + New vectors created: 4 + + Right Eigenvector. + + Vector Nr. 106 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 107 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 108 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 109 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 109, NOld= 105, NNew= 4 + Right eigenvalues (eV) at iteration 11 + Root 1 = 14.102327997765 + Root 2 = 16.055742697648 + Root 3 = 20.335543948780 + Root 4 = 20.335543948853 + Root 5 = 23.393030221755 + Root 6 = 27.831028800328 + Root 7 = 28.154782864685 + Root 8 = 28.154782865132 + Root 9 = 32.967088194730 + Root 10 = 35.288036436257 + Norms of the Right Residuals + Root I= 1 Norm= 3.23D-06 Max= 5.39D-07 + Root I= 2 Norm= 2.00D-06 Max= 4.27D-07 + Root I= 3 Norm= 1.95D-07 Max= 3.06D-08 + Root I= 4 Norm= 2.12D-07 Max= 2.66D-08 + Root I= 5 Norm= 2.34D-06 Max= 3.75D-07 + Root I= 6 Norm= 9.16D-07 Max= 1.74D-07 + Root I= 7 Norm= 1.22D-07 Max= 1.66D-08 + Root I= 8 Norm= 1.78D-07 Max= 3.55D-08 + Root I= 9 Norm= 5.63D-06 Max= 9.01D-07 + Root I= 10 Norm= 2.54D-06 Max= 5.02D-07 + New vectors created: 2 + + Right Eigenvector. + + Vector Nr. 110 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 111 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 111, NOld= 109, NNew= 2 + Right eigenvalues (eV) at iteration 12 + Root 1 = 14.102327997765 + Root 2 = 16.055742697648 + Root 3 = 20.335543948787 + Root 4 = 20.335543948802 + Root 5 = 23.393030221755 + Root 6 = 27.831028800328 + Root 7 = 28.154782864683 + Root 8 = 28.154782865195 + Root 9 = 32.967088194730 + Root 10 = 35.288036436257 + Norms of the Right Residuals + Root I= 1 Norm= 3.23D-06 Max= 5.39D-07 + Root I= 2 Norm= 2.00D-06 Max= 4.27D-07 + Root I= 3 Norm= 2.87D-07 Max= 4.84D-08 + Root I= 4 Norm= 2.89D-07 Max= 4.60D-08 + Root I= 5 Norm= 2.34D-06 Max= 3.75D-07 + Root I= 6 Norm= 9.16D-07 Max= 1.74D-07 + Root I= 7 Norm= 1.22D-07 Max= 1.65D-08 + Root I= 8 Norm= 1.70D-07 Max= 3.48D-08 + Root I= 9 Norm= 5.63D-06 Max= 9.01D-07 + Root I= 10 Norm= 2.54D-06 Max= 5.02D-07 + New vectors created: 2 + + Right Eigenvector. + + Vector Nr. 112 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 113 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 113, NOld= 111, NNew= 2 + Right eigenvalues (eV) at iteration 13 + Root 1 = 14.102327997765 + Root 2 = 16.055742697648 + Root 3 = 20.335543948754 + Root 4 = 20.335543948754 + Root 5 = 23.393030221755 + Root 6 = 27.831028800328 + Root 7 = 28.154782864683 + Root 8 = 28.154782865195 + Root 9 = 32.967088194730 + Root 10 = 35.288036436257 + Norms of the Right Residuals + Root I= 1 Norm= 3.23D-06 Max= 5.39D-07 + Root I= 2 Norm= 2.00D-06 Max= 4.27D-07 + Root I= 3 Norm= 1.85D-07 Max= 2.97D-08 + Root I= 4 Norm= 1.27D-07 Max= 2.22D-08 + Root I= 5 Norm= 2.34D-06 Max= 3.75D-07 + Root I= 6 Norm= 9.16D-07 Max= 1.74D-07 + Root I= 7 Norm= 1.22D-07 Max= 1.65D-08 + Root I= 8 Norm= 1.70D-07 Max= 3.48D-08 + Root I= 9 Norm= 5.63D-06 Max= 9.01D-07 + Root I= 10 Norm= 2.54D-06 Max= 5.02D-07 + New vectors created: 0 + Final Eigenvalues for Irrep 1: + Root Hartree eV nm + 1 0.518251040449 14.102327997765 87.917532170325 + 2 0.590037712891 16.055742697648 77.221085238346 + 3 0.747317521704 20.335543948754 60.969201440807 + 4 0.747317521704 20.335543948754 60.969201440807 + 5 0.859678079648 23.393030221755 53.000481924184 + 6 1.022771533525 27.831028800328 44.548905623115 + 7 1.034669276985 28.154782864683 44.036634250702 + 8 1.034669277004 28.154782865195 44.036634249902 + 9 1.211518251470 32.967088194730 37.608473884515 + 10 1.296811533628 35.288036436257 35.134906915538 + + ============================================== + + EOM-CCSD transition properties + + ============================================== + + Excitation energies and oscillator strengths: + + ---------------------------------------------- + Excited State 1: Singlet-A 14.1023 eV 87.92 nm f=? + Right Eigenvector + Alpha Singles Amplitudes + I SymI A SymA Value + 1 1 2 1 -0.687602 + Beta Singles Amplitudes + I SymI A SymA Value + 1 1 2 1 -0.687602 + + ---------------------------------------------- + Excited State 2: Singlet-A 16.0557 eV 77.22 nm f=? + Right Eigenvector + Alpha Singles Amplitudes + I SymI A SymA Value + 1 1 3 1 0.691683 + Beta Singles Amplitudes + I SymI A SymA Value + 1 1 3 1 0.691683 + Alpha-Beta Doubles Amplitudes + I SymI J SymJ A SymA B SymB Value + 1 1 1 1 3 1 3 1 0.169087 + + ---------------------------------------------- + Excited State 3: Singlet-A 20.3355 eV 60.97 nm f=? + Right Eigenvector + Alpha Singles Amplitudes + I SymI A SymA Value + 1 1 4 1 0.515242 + 1 1 5 1 0.465079 + Beta Singles Amplitudes + I SymI A SymA Value + 1 1 4 1 0.515242 + 1 1 5 1 0.465079 + + ---------------------------------------------- + Excited State 4: Singlet-A 20.3355 eV 60.97 nm f=? + Right Eigenvector + Alpha Singles Amplitudes + I SymI A SymA Value + 1 1 4 1 0.628690 + 1 1 5 1 -0.294147 + Beta Singles Amplitudes + I SymI A SymA Value + 1 1 4 1 0.628690 + 1 1 5 1 -0.294147 + + ---------------------------------------------- + Excited State 5: Singlet-A 23.3930 eV 53.00 nm f=? + Right Eigenvector + Alpha Singles Amplitudes + I SymI A SymA Value + 1 1 6 1 -0.690549 + Beta Singles Amplitudes + I SymI A SymA Value + 1 1 6 1 -0.690549 + + ---------------------------------------------- + Excited State 6: Singlet-A 27.8310 eV 44.55 nm f=? + Right Eigenvector + Alpha Singles Amplitudes + I SymI A SymA Value + 1 1 7 1 -0.645313 + Beta Singles Amplitudes + I SymI A SymA Value + 1 1 7 1 -0.645313 + Alpha-Beta Doubles Amplitudes + I SymI J SymJ A SymA B SymB Value + 1 1 1 1 2 1 2 1 -0.224905 + 1 1 1 1 2 1 6 1 0.167678 + 1 1 1 1 6 1 2 1 0.167678 + 1 1 1 1 6 1 6 1 -0.112510 + + ---------------------------------------------- + Excited State 7: Singlet-A 28.1548 eV 44.04 nm f=? + Right Eigenvector + Alpha Singles Amplitudes + I SymI A SymA Value + 1 1 9 1 -0.679209 + Beta Singles Amplitudes + I SymI A SymA Value + 1 1 9 1 -0.679209 + Alpha-Beta Doubles Amplitudes + I SymI J SymJ A SymA B SymB Value + 1 1 1 1 2 1 5 1 0.105415 + 1 1 1 1 5 1 2 1 0.105415 + + ---------------------------------------------- + Excited State 8: Singlet-A 28.1548 eV 44.04 nm f=? + Right Eigenvector + Alpha Singles Amplitudes + I SymI A SymA Value + 1 1 8 1 -0.677449 + Beta Singles Amplitudes + I SymI A SymA Value + 1 1 8 1 -0.677449 + Alpha-Beta Doubles Amplitudes + I SymI J SymJ A SymA B SymB Value + 1 1 1 1 2 1 4 1 -0.102116 + 1 1 1 1 4 1 2 1 -0.102116 + + ---------------------------------------------- + Excited State 9: Singlet-A 32.9671 eV 37.61 nm f=? + Right Eigenvector + Alpha Singles Amplitudes + I SymI A SymA Value + 1 1 7 1 0.232004 + Beta Singles Amplitudes + I SymI A SymA Value + 1 1 7 1 0.232004 + Alpha-Beta Doubles Amplitudes + I SymI J SymJ A SymA B SymB Value + 1 1 1 1 2 1 2 1 -0.722854 + 1 1 1 1 2 1 6 1 0.383592 + 1 1 1 1 2 1 12 1 -0.107198 + 1 1 1 1 6 1 2 1 0.383592 + 1 1 1 1 6 1 6 1 -0.100311 + 1 1 1 1 12 1 2 1 -0.107198 + + ---------------------------------------------- + Excited State 10: Singlet-A 35.2880 eV 35.13 nm f=? + Right Eigenvector + Alpha Singles Amplitudes + I SymI A SymA Value + 1 1 10 1 0.654872 + Beta Singles Amplitudes + I SymI A SymA Value + 1 1 10 1 0.654872 + Alpha-Beta Doubles Amplitudes + I SymI J SymJ A SymA B SymB Value + 1 1 1 1 3 1 3 1 0.222286 + 1 1 1 1 4 1 4 1 -0.158102 + 1 1 1 1 5 1 5 1 -0.158102 + Total Energy, E(EOM-CCSD) = 0.129825699772 + SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=2 NState= 10 LETran= 350. + Discarding MO integrals. + Leave Link 913 at Fri Dec 4 12:15:47 2020, MaxMem= 33554432 cpu: 7.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l108.exe) + Variable Step Value + -------- ---- ----------- + 1 4 1.322808 + Leave Link 108 at Fri Dec 4 12:15:47 2020, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe) + --------------------------------------------------------------------------------------------------- + Z-MATRIX (ANGSTROMS AND DEGREES) + CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J + --------------------------------------------------------------------------------------------------- + 1 1 H + 2 2 H 1 0.700000( 1) + --------------------------------------------------------------------------------------------------- + Z-Matrix orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 0.000000 0.000000 0.700000 + --------------------------------------------------------------------- + Symmetry turned off by external request. + Stoichiometry H2 + Framework group D*H[C*(H.H)] + Deg. of freedom 1 + Full point group D*H NOp 8 + Rotational constants (GHZ): 0.0000000 2046.7555114 2046.7555114 + Leave Link 202 at Fri Dec 4 12:15:47 2020, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) + Standard basis: CC-pVQZ (6D, 10F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + 70 basis functions, 74 primitive gaussians, 70 cartesian basis functions + 1 alpha electrons 1 beta electrons + nuclear repulsion energy 0.7559674408 Hartrees. + IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 + IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 + NAtoms= 2 NActive= 2 NUniq= 2 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 1 integral format. + Two-electron integral symmetry is turned off. + Leave Link 301 at Fri Dec 4 12:15:47 2020, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + NBasis= 70 RedAO= T EigKep= 2.27D-05 NBF= 70 + NBsUse= 70 1.00D-06 EigRej= -1.00D+00 NBFU= 70 + Leave Link 302 at Fri Dec 4 12:15:47 2020, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l308.exe) + Leave Link 308 at Fri Dec 4 12:15:47 2020, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Fri Dec 4 12:15:47 2020, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) + Initial guess from the checkpoint file: "./Gau-33080.chk" + B after Tr= 0.000000 0.000000 0.047243 + Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. + Guess basis will be translated and rotated to current coordinates. + JPrj=2 DoOrth=T DoCkMO=T. + Generating alternative initial guess. + ExpMin= 8.99D-02 ExpMax= 8.26D+01 ExpMxC= 8.26D+01 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 + Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Harris En= -1.18759856602884 + Leave Link 401 at Fri Dec 4 12:15:48 2020, MaxMem= 33554432 cpu: 0.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe) + Closed shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + Two-electron integral symmetry not used. + Keep R1 ints in memory in canonical form, NReq=5071947. + IVT= 34094 IEndB= 34094 NGot= 33554432 MDV= 30431484 + LenX= 30431484 LenY= 30426143 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 2485 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + + Cycle 1 Pass 1 IDiag 1: + E= -1.13209462615140 + DIIS: error= 8.32D-03 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -1.13209462615140 IErMin= 1 ErrMin= 8.32D-03 + ErrMax= 8.32D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.56D-04 BMatP= 7.56D-04 + IDIUse=3 WtCom= 9.17D-01 WtEn= 8.32D-02 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 3.352 Goal= None Shift= 0.000 + GapD= 3.352 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. + RMSDP=1.16D-04 MaxDP=1.99D-03 OVMax= 1.22D-02 + + Cycle 2 Pass 1 IDiag 1: + E= -1.13261936221419 Delta-E= -0.000524736063 Rises=F Damp=F + DIIS: error= 1.08D-03 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -1.13261936221419 IErMin= 2 ErrMin= 1.08D-03 + ErrMax= 1.08D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.97D-06 BMatP= 7.56D-04 + IDIUse=3 WtCom= 9.89D-01 WtEn= 1.08D-02 + Coeff-Com: -0.851D-01 0.109D+01 + Coeff-En: 0.000D+00 0.100D+01 + Coeff: -0.842D-01 0.108D+01 + Gap= 0.756 Goal= None Shift= 0.000 + RMSDP=2.48D-05 MaxDP=4.29D-04 DE=-5.25D-04 OVMax= 2.16D-03 + + Cycle 3 Pass 1 IDiag 1: + E= -1.13263003201652 Delta-E= -0.000010669802 Rises=F Damp=F + DIIS: error= 8.81D-05 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -1.13263003201652 IErMin= 3 ErrMin= 8.81D-05 + ErrMax= 8.81D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.89D-08 BMatP= 6.97D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.143D-01-0.198D+00 0.118D+01 + Coeff: 0.143D-01-0.198D+00 0.118D+01 + Gap= 0.756 Goal= None Shift= 0.000 + RMSDP=4.88D-06 MaxDP=8.18D-05 DE=-1.07D-05 OVMax= 3.24D-04 + + Cycle 4 Pass 1 IDiag 1: + E= -1.13263021063692 Delta-E= -0.000000178620 Rises=F Damp=F + DIIS: error= 7.76D-06 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -1.13263021063692 IErMin= 4 ErrMin= 7.76D-06 + ErrMax= 7.76D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.15D-10 BMatP= 7.89D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.185D-02 0.285D-01-0.221D+00 0.119D+01 + Coeff: -0.185D-02 0.285D-01-0.221D+00 0.119D+01 + Gap= 0.756 Goal= None Shift= 0.000 + RMSDP=9.09D-07 MaxDP=2.32D-05 DE=-1.79D-07 OVMax= 3.47D-05 + + Cycle 5 Pass 1 IDiag 1: + E= -1.13263021251398 Delta-E= -0.000000001877 Rises=F Damp=F + DIIS: error= 4.96D-07 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -1.13263021251398 IErMin= 5 ErrMin= 4.96D-07 + ErrMax= 4.96D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.77D-12 BMatP= 8.15D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.154D-03-0.250D-02 0.217D-01-0.159D+00 0.114D+01 + Coeff: 0.154D-03-0.250D-02 0.217D-01-0.159D+00 0.114D+01 + Gap= 0.756 Goal= None Shift= 0.000 + RMSDP=8.99D-08 MaxDP=2.51D-06 DE=-1.88D-09 OVMax= 2.02D-06 + + Cycle 6 Pass 1 IDiag 1: + E= -1.13263021252041 Delta-E= -0.000000000006 Rises=F Damp=F + DIIS: error= 2.26D-08 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -1.13263021252041 IErMin= 6 ErrMin= 2.26D-08 + ErrMax= 2.26D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.33D-15 BMatP= 2.77D-12 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.121D-04 0.197D-03-0.174D-02 0.133D-01-0.122D+00 0.111D+01 + Coeff: -0.121D-04 0.197D-03-0.174D-02 0.133D-01-0.122D+00 0.111D+01 + Gap= 0.756 Goal= None Shift= 0.000 + RMSDP=4.03D-09 MaxDP=1.14D-07 DE=-6.42D-12 OVMax= 7.00D-08 + + SCF Done: E(RHF) = -1.13263021252 A.U. after 6 cycles + NFock= 6 Conv=0.40D-08 -V/T= 1.9682 + KE= 1.169792993655D+00 PE=-3.731825824181D+00 EE= 6.734351771622D-01 + Leave Link 502 at Fri Dec 4 12:15:49 2020, MaxMem= 33554432 cpu: 0.3 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) + Range of M.O.s used for correlation: 1 70 + NBasis= 70 NAE= 1 NBE= 1 NFC= 0 NFV= 0 + NROrb= 70 NOA= 1 NOB= 1 NVA= 69 NVB= 69 + + **** Warning!!: The largest alpha MO coefficient is 0.97089980D+02 + + Leave Link 801 at Fri Dec 4 12:15:49 2020, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l914.exe) + RHF ground state + Change in basis so generating new CIS guesses. + MDV= 33554432 DFT=F DoStab=F Mixed=F DoRPA=F DoScal=F NonHer=F + Keep R1, R2, and R3 ints in memory in canonical form, NReq=11207707. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 2485 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Making orbital integer symmetry assigments: + 40 initial guesses have been made. + Convergence on wavefunction: 0.001000000000000 + Davidson Disk Diagonalization: ConvIn= 1.00D-03 SkipCon=T Conv= 1.00D-03. + Max sub-space: 200 roots to seek: 40 dimension of matrix: 138 + Iteration 1 Dimension 40 NMult 0 NNew 40 + CISAX will form 40 AO SS matrices at one time. + NMat= 40 NSing= 40 JSym2X= 0. + New state 7 was old state 8 + New state 8 was old state 7 + Excitation Energies [eV] at current iteration: + Root 1 : 13.745486951013730 + Root 2 : 15.891655065848520 + Root 3 : 20.180529085538140 + Root 4 : 20.180529085538160 + Root 5 : 22.744681616939460 + Root 6 : 28.021116192287850 + Root 7 : 28.114394937249280 + Root 8 : 28.114394937249350 + Root 9 : 35.739839793840500 + Root 10 : 36.814802940502480 + Root 11 : 44.021333625581680 + Root 12 : 51.652347667878690 + Root 13 : 51.652347667878750 + Root 14 : 56.667271834279110 + Root 15 : 56.667271834279240 + Root 16 : 61.757359166830310 + Root 17 : 64.882933422925600 + Root 18 : 64.882933422929280 + Root 19 : 73.279588680567230 + Root 20 : 73.279588680567670 + Root 21 : 73.642550036459030 + Root 22 : 73.642550036459530 + Root 23 : 77.342911361160150 + Root 24 : 82.983413092262520 + Root 25 : 92.972111147747400 + Root 26 : 94.511849499329950 + Root 27 : 94.511849499342280 + Root 28 : 97.688112767907540 + Root 29 : 117.773715104630400 + Root 30 : 117.773715104630500 + Root 31 : 126.807055896433200 + Root 32 : 138.424321336455300 + Root 33 : 138.424321336480500 + Root 34 : 142.561784027472500 + Root 35 : 155.551461975011200 + Root 36 : 155.551461975012100 + Root 37 : 172.524911267092300 + Root 38 : 172.524911267092400 + Root 39 : 185.990461464659800 + Root 40 : 185.990461464660100 + Iteration 2 Dimension 67 NMult 40 NNew 27 + CISAX will form 27 AO SS matrices at one time. + NMat= 27 NSing= 27 JSym2X= 0. + Root 1 has converged. + Root 2 has converged. + Root 3 not converged, maximum delta is 0.276819598323499 + Root 4 not converged, maximum delta is 0.276819598323499 + Root 5 has converged. + Root 6 has converged. + Root 7 not converged, maximum delta is 0.078289800740831 + Root 8 not converged, maximum delta is 0.078289800740830 + Root 9 not converged, maximum delta is 0.001391447224215 + Root 10 has converged. + Excitation Energies [eV] at current iteration: + Root 1 : 13.745454535966920 Change is -0.000032415046807 + Root 2 : 15.891442410641200 Change is -0.000212655207323 + Root 3 : 20.180397647780730 Change is -0.000131437757412 + Root 4 : 20.180397647780800 Change is -0.000131437757361 + Root 5 : 22.744502778667650 Change is -0.000178838271803 + Root 6 : 28.021047637464140 Change is -0.000068554823715 + Root 7 : 28.114373083470390 Change is -0.000021853778891 + Root 8 : 28.114373083470490 Change is -0.000021853778867 + Root 9 : 35.738971444934490 Change is -0.000868348906007 + Root 10 : 36.814797367608580 Change is -0.000005572893900 + Root 11 : 44.020733073872340 Change is -0.000600551709347 + Root 12 : 51.651270230136250 Change is -0.001077437742503 + Root 13 : 51.651270230136280 Change is -0.001077437742418 + Root 14 : 56.666637082365050 Change is -0.000634751914060 + Root 15 : 56.666637082365340 Change is -0.000634751913902 + Root 16 : 61.756615468150880 Change is -0.000743698679426 + Root 17 : 64.882649345371380 Change is -0.000284077554233 + Root 18 : 64.882649345374800 Change is -0.000284077554487 + Root 19 : 73.278538501750860 Change is -0.001050178816366 + Root 20 : 73.278538501751300 Change is -0.001050178816366 + Root 21 : 73.642061014787560 Change is -0.000489021671462 + Root 22 : 73.642061014788110 Change is -0.000489021671402 + Root 23 : 77.342498420044690 Change is -0.000412941115455 + Root 24 : 82.979424217381930 Change is -0.003988874880590 + Root 25 : 92.969244644500990 Change is -0.002866503246405 + Root 26 : 94.511162494669050 Change is -0.000687004660898 + Root 27 : 94.511162494681220 Change is -0.000687004661067 + Root 28 : 97.686439770165890 Change is -0.001672997741648 + Root 29 : 117.769259364481700 Change is -0.004455740148657 + Root 30 : 117.769259364481900 Change is -0.004455740148536 + Root 31 : 126.801841235419400 Change is -0.005214661013785 + Root 32 : 138.421846666674600 Change is -0.002474669780746 + Root 33 : 138.421846666699800 Change is -0.002474669780697 + Root 34 : 142.558960143822400 Change is -0.002823883650121 + Root 35 : 155.551461975011300 Change is 0.000000000000121 + Root 36 : 155.551461975012000 Change is -0.000000000000145 + Root 37 : 172.523290485046300 Change is -0.001620782046053 + Root 38 : 172.523290485046400 Change is -0.001620782046004 + Root 39 : 185.990461464659800 Change is -0.000000000000242 + Root 40 : 185.990461464659900 Change is 0.000000000000097 + Convergence achieved on expansion vectors. + *********************************************************************** + Excited states from singles matrix: + *********************************************************************** + + 1PDM for each excited state written to RWF 633 + Ground to excited state transition densities written to RWF 633 + Ground to excited state transition electric dipole moments (Au): + state X Y Z Dip. S. Osc. + 1 0.0000 0.0000 1.1737 1.3777 0.4639 + 2 0.0000 0.0000 0.0000 0.0000 0.0000 + 3 1.1718 -0.0739 0.0000 1.3786 0.6816 + 4 0.0739 1.1718 0.0000 1.3786 0.6816 + 5 0.0000 0.0000 -0.7199 0.5183 0.2888 + 6 0.0000 0.0000 0.0000 0.0000 0.0000 + 7 0.0000 0.0000 0.0000 0.0000 0.0000 + 8 0.0000 0.0000 0.0000 0.0000 0.0000 + 9 0.0000 0.0000 0.0000 0.0000 0.0000 + 10 0.0000 0.0000 0.0038 0.0000 0.0000 + Ground to excited state transition velocity dipole moments (Au): + state X Y Z Dip. S. Osc. + 1 0.0000 0.0000 -0.5050 0.2550 0.3365 + 2 0.0000 0.0000 0.0000 0.0000 0.0000 + 3 -0.7233 0.0456 0.0000 0.5253 0.4722 + 4 -0.0456 -0.7233 0.0000 0.5253 0.4722 + 5 0.0000 0.0000 0.4874 0.2375 0.1895 + 6 0.0000 0.0000 0.0000 0.0000 0.0000 + 7 0.0000 0.0000 0.0000 0.0000 0.0000 + 8 0.0000 0.0000 0.0000 0.0000 0.0000 + 9 0.0000 0.0000 0.0000 0.0000 0.0000 + 10 0.0000 0.0000 0.0037 0.0000 0.0000 + Ground to excited state transition magnetic dipole moments (Au): + state X Y Z + 1 0.0000 0.0000 0.0000 + 2 0.0000 0.0000 0.0000 + 3 -0.0302 -0.4784 0.0000 + 4 0.4784 -0.0302 0.0000 + 5 0.0000 0.0000 0.0000 + 6 0.0000 0.0000 0.0000 + 7 0.1381 -0.0102 0.0000 + 8 -0.0102 -0.1381 0.0000 + 9 0.0000 0.0000 0.0000 + 10 0.0000 0.0000 0.0000 + Ground to excited state transition velocity quadrupole moments (Au): + state XX YY ZZ XY XZ YZ + 1 0.0000 0.0000 -0.6680 0.0000 0.0000 0.0000 + 2 -0.6779 -0.6779 -0.6078 0.0000 0.0000 0.0000 + 3 0.0000 0.0000 0.0000 0.0000 -0.4784 0.0302 + 4 0.0000 0.0000 0.0000 0.0000 -0.0302 -0.4784 + 5 0.0000 0.0000 0.6447 0.0000 0.0000 0.0000 + 6 -0.4033 -0.4033 1.5316 0.0000 0.0000 0.0000 + 7 0.0000 0.0000 0.0000 0.0000 -0.0850 -1.1556 + 8 0.0000 0.0000 0.0000 0.0000 -1.1556 0.0850 + 9 0.6471 0.6471 -0.0338 0.0000 0.0000 0.0000 + 10 0.0000 0.0000 0.0048 0.0000 0.0000 0.0000 + <0|del|b> * + <0|del|b> * + Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss) + state XX YY ZZ R(velocity) E-M Angle + 1 0.0000 0.0000 0.0000 0.0000 90.00 + 2 0.0000 0.0000 0.0000 0.0000 90.00 + 3 0.0000 0.0000 0.0000 0.0000 90.00 + 4 0.0000 0.0000 0.0000 0.0000 90.00 + 5 0.0000 0.0000 0.0000 0.0000 90.00 + 6 0.0000 0.0000 0.0000 0.0000 90.00 + 7 0.0000 0.0000 0.0000 0.0000 90.00 + 8 0.0000 0.0000 0.0000 0.0000 90.00 + 9 0.0000 0.0000 0.0000 0.0000 90.00 + 10 0.0000 0.0000 0.0000 0.0000 90.00 + 1/2[<0|r|b>* + (<0|rxdel|b>*)*] + Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss) + state XX YY ZZ R(length) + 1 0.0000 0.0000 0.0000 0.0000 + 2 0.0000 0.0000 0.0000 0.0000 + 3 24.9889 -24.9940 0.0000 -0.0017 + 4 -24.9940 24.9889 0.0000 -0.0017 + 5 0.0000 0.0000 0.0000 0.0000 + 6 0.0000 0.0000 0.0000 0.0000 + 7 0.0000 0.0000 0.0000 0.0000 + 8 0.0000 0.0000 0.0000 0.0000 + 9 0.0000 0.0000 0.0000 0.0000 + 10 0.0000 0.0000 0.0000 0.0000 + 1/2[<0|del|b>* + (<0|r|b>*)*] (Au) + state X Y Z Dip. S. Osc.(frdel) + 1 0.0000 0.0000 -0.5927 0.5927 0.3951 + 2 0.0000 0.0000 0.0000 0.0000 0.0000 + 3 -0.8476 -0.0034 0.0000 0.8510 0.5673 + 4 -0.0034 -0.8476 0.0000 0.8510 0.5673 + 5 0.0000 0.0000 -0.3509 0.3509 0.2339 + 6 0.0000 0.0000 0.0000 0.0000 0.0000 + 7 0.0000 0.0000 0.0000 0.0000 0.0000 + 8 0.0000 0.0000 0.0000 0.0000 0.0000 + 9 0.0000 0.0000 0.0000 0.0000 0.0000 + 10 0.0000 0.0000 0.0000 0.0000 0.0000 + + Excitation energies and oscillator strengths: + + Excited state symmetry could not be determined. + Excited State 1: Singlet-?Sym 13.7455 eV 90.20 nm f=0.4639 =0.000 + 1 -> 2 0.70298 + + Excited state symmetry could not be determined. + Excited State 2: Singlet-?Sym 15.8914 eV 78.02 nm f=0.0000 =0.000 + 1 -> 3 0.70673 + + Excited state symmetry could not be determined. + Excited State 3: Singlet-?Sym 20.1804 eV 61.44 nm f=0.6816 =0.000 + 1 -> 4 0.53165 + 1 -> 5 0.46597 + + Excited state symmetry could not be determined. + Excited State 4: Singlet-?Sym 20.1804 eV 61.44 nm f=0.6816 =0.000 + 1 -> 4 -0.46597 + 1 -> 5 0.53165 + + Excited state symmetry could not be determined. + Excited State 5: Singlet-?Sym 22.7445 eV 54.51 nm f=0.2888 =0.000 + 1 -> 6 0.70249 + + Excited state symmetry could not be determined. + Excited State 6: Singlet-?Sym 28.0210 eV 44.25 nm f=0.0000 =0.000 + 1 -> 7 0.70296 + + Excited state symmetry could not be determined. + Excited State 7: Singlet-?Sym 28.1144 eV 44.10 nm f=0.0000 =0.000 + 1 -> 8 0.39308 + 1 -> 9 0.58715 + + Excited state symmetry could not be determined. + Excited State 8: Singlet-?Sym 28.1144 eV 44.10 nm f=0.0000 =0.000 + 1 -> 8 0.58715 + 1 -> 9 -0.39308 + + Excited state symmetry could not be determined. + Excited State 9: Singlet-?Sym 35.7390 eV 34.69 nm f=0.0000 =0.000 + 1 -> 10 0.70303 + + Excited state symmetry could not be determined. + Excited State 10: Singlet-?Sym 36.8148 eV 33.68 nm f=0.0000 =0.000 + 1 -> 11 0.70656 + This state for optimization and/or second-order correction. + Total Energy, E(CIS) = 0.220288755378 + Copying the excited state density for this state as the 1-particle RhoCI density. + SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 10 LETran= 190. + Leave Link 914 at Fri Dec 4 12:15:52 2020, MaxMem= 33554432 cpu: 0.7 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) + Windowed orbitals will be sorted by symmetry type. + Range of M.O.s used for correlation: 1 70 + NBasis= 70 NAE= 1 NBE= 1 NFC= 0 NFV= 0 + NROrb= 70 NOA= 1 NOB= 1 NVA= 69 NVB= 69 + + **** Warning!!: The largest alpha MO coefficient is 0.97089980D+02 + + Leave Link 801 at Fri Dec 4 12:15:52 2020, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe) + Closed-shell transformation, MDV= 33554432 ITran=4 ISComp=1. + Semi-Direct transformation. + ModeAB= 2 MOrb= 1 LenV= 33275767 + LASXX= 166635 LTotXX= 166635 LenRXX= 166635 + LTotAB= 173881 MaxLAS= 173950 LenRXY= 173950 + NonZer= 333270 LenScr= 917504 LnRSAI= 0 + LnScr1= 0 LExtra= 0 Total= 1258089 + MaxDsk= -1 SrtSym= F ITran= 4 + DoSDTr: NPSUse= 1 + JobTyp=0 Pass 1: I= 1 to 1. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Complete sort for second half transformation. + Second half transformation complete. + Spin components of T(2) and E(2): + alpha-alpha T2 = 0.0000000000D+00 E2= 0.0000000000D+00 + alpha-beta T2 = 0.9902526057D-02 E2= -0.3305607131D-01 + beta-beta T2 = 0.0000000000D+00 E2= 0.0000000000D+00 + ANorm= 0.1004939066D+01 + E2 = -0.3305607131D-01 EUMP2 = -0.11656862838334D+01 + Leave Link 804 at Fri Dec 4 12:15:53 2020, MaxMem= 33554432 cpu: 0.3 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe) + CIDS: MDV= 33554432. + IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0 + Using DD3R+UMP44R for 1st iteration, S=T. + Using DD4RQ for 2nd and later iterations. + Keep R2 and R3 ints in memory in canonical form, NReq=8119048. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 2485 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Coupled Cluster theory with single and double substitutions + =========================================================== + Iterations= 50 Convergence= 0.100D-07 + Iteration Nr. 1 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + MP4(R+Q)= 0.32733861D-03 + Maximum subspace dimension= 5 + Norm of the A-vectors is 2.4158127D-02 conv= 1.00D-06. + RLE energy= -0.0384302807 + E3= -0.49521439D-02 EUMP3= -0.11706384277D+01 + E4(DQ)= -0.13211448D-02 UMP4(DQ)= -0.11719595725D+01 + E4(SDQ)= -0.13868636D-02 UMP4(SDQ)= -0.11720252913D+01 + VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: + DE(Corr)= -0.37678735E-01 E(Corr)= -1.1703089473 + NORM(A)= 0.10075716D+01 + Iteration Nr. 2 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Norm of the A-vectors is 5.9226280D-03 conv= 1.00D-06. + RLE energy= -0.0399107861 + DE(Corr)= -0.39453684E-01 E(CORR)= -1.1720838964 Delta=-1.77D-03 + NORM(A)= 0.10084289D+01 + Iteration Nr. 3 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Norm of the A-vectors is 9.9610039D-04 conv= 1.00D-06. + RLE energy= -0.0399363398 + DE(Corr)= -0.39904502E-01 E(CORR)= -1.1725347146 Delta=-4.51D-04 + NORM(A)= 0.10084929D+01 + Iteration Nr. 4 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Norm of the A-vectors is 1.6805057D-04 conv= 1.00D-06. + RLE energy= -0.0399428336 + DE(Corr)= -0.39939703E-01 E(CORR)= -1.1725699158 Delta=-3.52D-05 + NORM(A)= 0.10085010D+01 + Iteration Nr. 5 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Norm of the A-vectors is 1.8108245D-05 conv= 1.00D-06. + RLE energy= -0.0399420507 + DE(Corr)= -0.39942228E-01 E(CORR)= -1.1725724409 Delta=-2.53D-06 + NORM(A)= 0.10085007D+01 + Iteration Nr. 6 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Norm of the A-vectors is 2.8771629D-06 conv= 1.00D-06. + RLE energy= -0.0399420983 + DE(Corr)= -0.39942069E-01 E(CORR)= -1.1725722812 Delta= 1.60D-07 + NORM(A)= 0.10085007D+01 + Iteration Nr. 7 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Norm of the A-vectors is 5.8302209D-07 conv= 1.00D-06. + RLE energy= -0.0399420758 + DE(Corr)= -0.39942076E-01 E(CORR)= -1.1725722884 Delta=-7.13D-09 + NORM(A)= 0.10085006D+01 + CI/CC converged in 7 iterations to DelEn=-7.13D-09 Conv= 1.00D-08 ErrA1= 5.83D-07 Conv= 1.00D-06 + Largest amplitude= 4.96D-02 + + Z-AMPLITUDE ITERATIONS + + + ====================================== + + EOM-CCSD + + ====================================== + + Processing Closed Shell Singlets + + ***************************************************** + Starting Irrep 1 + Dimension of the space: + Singles AA= 69, Singles BB= 69, Doubles AA= 0, + Doubles AB= 4761, Doubles BB= 0, Total= 4830 + EnOnly = T DoTwo = F, DoSame = F, DoRgt = T, DoLft = F, DoTrip = F, + MSek = 10, InMSek = 10, MConv = 10, MaxMI = 200, Conv = 1.00D-05 + + Right Eigenvector. + + Vector Nr. 1 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 2 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 3 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 4 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 5 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 6 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 7 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 8 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 9 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 10 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 10, NOld= 0, NNew= 10 + Right eigenvalues (eV) at iteration 1 + Root 1 = 14.809624389572 + Root 2 = 16.942384556150 + Root 3 = 21.236754044558 + Root 4 = 21.236754044558 + Root 5 = 23.823865082896 + Root 6 = 29.088134985342 + Root 7 = 29.175990263089 + Root 8 = 29.175990263089 + Root 9 = 36.804145022335 + Root 10 = 37.876557337520 + Right complex eigenvalues found among the MSek states: 4 + Norms of the Right Residuals + Root I= 1 Norm= 3.75D-01 Max= 1.11D-01 + Root I= 2 Norm= 3.74D-01 Max= 1.86D-01 + Root I= 3 Norm= 4.23D-01 Max= 1.38D-01 + Root I= 4 Norm= 4.23D-01 Max= 1.38D-01 + Root I= 5 Norm= 4.88D-01 Max= 1.11D-01 + Root I= 6 Norm= 3.94D-01 Max= 1.39D-01 + Root I= 7 Norm= 3.72D-01 Max= 9.72D-02 + Root I= 8 Norm= 3.72D-01 Max= 1.02D-01 + Root I= 9 Norm= 4.90D-01 Max= 1.46D-01 + Root I= 10 Norm= 3.24D-01 Max= 1.03D-01 + Root I= 11 Norm= 8.88D-01 Max= 7.71D-01 + Root I= 12 Norm= 8.88D-01 Max= 7.70D-01 + Root I= 13 Norm= 1.14D+00 Max= 9.58D-01 + Root I= 14 Norm= 1.14D+00 Max= 1.00D+00 + New vectors created: 14 + + Right Eigenvector. + + Vector Nr. 11 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 12 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 13 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 14 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 15 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 16 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 17 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 18 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 19 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 20 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 21 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 22 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 23 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 24 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 24, NOld= 10, NNew= 14 + Right eigenvalues (eV) at iteration 2 + Root 1 = 13.674882584843 + Root 2 = 15.811670587873 + Root 3 = 20.001250244159 + Root 4 = 20.001250244159 + Root 5 = 22.720610228386 + Root 6 = 27.511634237909 + Root 7 = 27.714131251410 + Root 8 = 27.714131251410 + Root 9 = 35.272039251379 + Root 10 = 36.753314810442 + Right complex eigenvalues found among the MSek states: 4 + Norms of the Right Residuals + Root I= 1 Norm= 1.00D-01 Max= 2.13D-02 + Root I= 2 Norm= 1.03D-01 Max= 2.93D-02 + Root I= 3 Norm= 9.78D-02 Max= 1.99D-02 + Root I= 4 Norm= 9.78D-02 Max= 2.00D-02 + Root I= 5 Norm= 1.19D-01 Max= 1.40D-02 + Root I= 6 Norm= 1.79D-01 Max= 3.24D-02 + Root I= 7 Norm= 1.46D-01 Max= 3.72D-02 + Root I= 8 Norm= 1.46D-01 Max= 4.36D-02 + Root I= 9 Norm= 1.59D-01 Max= 3.11D-02 + Root I= 10 Norm= 1.09D-01 Max= 2.54D-02 + Root I= 11 Norm= 7.44D-01 Max= 5.57D-01 + Root I= 12 Norm= 7.44D-01 Max= 5.39D-01 + Root I= 13 Norm= 1.15D+00 Max= 1.03D+00 + Root I= 14 Norm= 1.15D+00 Max= 1.03D+00 + New vectors created: 14 + + Right Eigenvector. + + Vector Nr. 25 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 26 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 27 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 28 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 29 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 30 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 31 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 32 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 33 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 34 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 35 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 36 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 37 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 38 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 38, NOld= 24, NNew= 14 + Right eigenvalues (eV) at iteration 3 + Root 1 = 13.623708846520 + Root 2 = 15.761945332902 + Root 3 = 19.952298182797 + Root 4 = 19.952298182797 + Root 5 = 22.675884243104 + Root 6 = 27.157780054744 + Root 7 = 27.550181852593 + Root 8 = 27.550181852593 + Root 9 = 35.001069416283 + Root 10 = 36.649551208136 + Right complex eigenvalues found among the MSek states: 4 + Norms of the Right Residuals + Root I= 1 Norm= 1.86D-02 Max= 4.26D-03 + Root I= 2 Norm= 1.78D-02 Max= 6.16D-03 + Root I= 3 Norm= 1.69D-02 Max= 3.25D-03 + Root I= 4 Norm= 1.69D-02 Max= 3.65D-03 + Root I= 5 Norm= 1.74D-02 Max= 3.47D-03 + Root I= 6 Norm= 1.20D-01 Max= 2.31D-02 + Root I= 7 Norm= 4.16D-02 Max= 1.23D-02 + Root I= 8 Norm= 4.16D-02 Max= 9.43D-03 + Root I= 9 Norm= 1.35D-01 Max= 3.71D-02 + Root I= 10 Norm= 6.22D-02 Max= 1.60D-02 + Root I= 11 Norm= 8.49D-01 Max= 7.96D-01 + Root I= 12 Norm= 8.49D-01 Max= 6.68D-01 + Root I= 13 Norm= 1.14D+00 Max= 8.52D-01 + Root I= 14 Norm= 1.14D+00 Max= 9.97D-01 + New vectors created: 14 + + Right Eigenvector. + + Vector Nr. 39 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 40 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 41 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 42 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 43 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 44 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 45 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 46 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 47 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 48 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 49 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 50 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 51 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 52 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 52, NOld= 38, NNew= 14 + Right eigenvalues (eV) at iteration 4 + Root 1 = 13.621421878378 + Root 2 = 15.760490586808 + Root 3 = 19.951632086253 + Root 4 = 19.951632086253 + Root 5 = 22.675129999382 + Root 6 = 27.023540193465 + Root 7 = 27.543130017874 + Root 8 = 27.543130017874 + Root 9 = 32.154364394555 + Root 10 = 34.154481096595 + Right complex eigenvalues found among the MSek states: 4 + Norms of the Right Residuals + Root I= 1 Norm= 3.66D-03 Max= 7.10D-04 + Root I= 2 Norm= 3.16D-03 Max= 6.64D-04 + Root I= 3 Norm= 2.33D-03 Max= 3.65D-04 + Root I= 4 Norm= 2.33D-03 Max= 3.15D-04 + Root I= 5 Norm= 3.10D-03 Max= 4.87D-04 + Root I= 6 Norm= 5.61D-02 Max= 1.05D-02 + Root I= 7 Norm= 8.50D-03 Max= 1.65D-03 + Root I= 8 Norm= 8.50D-03 Max= 1.91D-03 + Root I= 9 Norm= 3.10D-01 Max= 6.31D-02 + Root I= 10 Norm= 2.32D-01 Max= 4.38D-02 + Root I= 11 Norm= 7.78D-01 Max= 5.65D-01 + Root I= 12 Norm= 7.78D-01 Max= 7.26D-01 + Root I= 13 Norm= 1.07D+00 Max= 8.44D-01 + Root I= 14 Norm= 1.07D+00 Max= 7.87D-01 + New vectors created: 14 + + Right Eigenvector. + + Vector Nr. 53 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 54 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 55 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 56 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 57 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 58 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 59 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 60 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 61 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 62 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 63 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 64 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 65 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 66 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 66, NOld= 52, NNew= 14 + Right eigenvalues (eV) at iteration 5 + Root 1 = 13.621334600500 + Root 2 = 15.760411577182 + Root 3 = 19.951601564754 + Root 4 = 19.951601564754 + Root 5 = 22.675097588897 + Root 6 = 27.011422504036 + Root 7 = 27.542453180999 + Root 8 = 27.542453180999 + Root 9 = 31.433539674196 + Root 10 = 33.609531818873 + Right complex eigenvalues found among the MSek states: 4 + Norms of the Right Residuals + Root I= 1 Norm= 4.70D-04 Max= 8.86D-05 + Root I= 2 Norm= 3.81D-04 Max= 7.55D-05 + Root I= 3 Norm= 2.66D-04 Max= 4.23D-05 + Root I= 4 Norm= 2.66D-04 Max= 4.21D-05 + Root I= 5 Norm= 4.29D-04 Max= 5.80D-05 + Root I= 6 Norm= 9.42D-03 Max= 1.63D-03 + Root I= 7 Norm= 1.36D-03 Max= 3.23D-04 + Root I= 8 Norm= 1.36D-03 Max= 3.97D-04 + Root I= 9 Norm= 6.41D-02 Max= 1.66D-02 + Root I= 10 Norm= 6.01D-02 Max= 8.84D-03 + Root I= 11 Norm= 7.41D-01 Max= 7.08D-01 + Root I= 12 Norm= 7.41D-01 Max= 6.85D-01 + Root I= 13 Norm= 1.09D+00 Max= 9.32D-01 + Root I= 14 Norm= 1.09D+00 Max= 7.36D-01 + New vectors created: 14 + + Right Eigenvector. + + Vector Nr. 67 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 68 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 69 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 70 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 71 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 72 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 73 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 74 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 75 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 76 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 77 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 78 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 79 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 80 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 80, NOld= 66, NNew= 14 + Right eigenvalues (eV) at iteration 6 + Root 1 = 13.621334850625 + Root 2 = 15.760415104810 + Root 3 = 19.951601506227 + Root 4 = 19.951601506227 + Root 5 = 22.675105849006 + Root 6 = 27.011202907504 + Root 7 = 27.542423060991 + Root 8 = 27.542423060991 + Root 9 = 31.388098639399 + Root 10 = 33.583696393136 + Right complex eigenvalues found among the MSek states: 2 + Norms of the Right Residuals + Root I= 1 Norm= 5.24D-05 Max= 1.30D-05 + Root I= 2 Norm= 4.91D-05 Max= 1.09D-05 + Root I= 3 Norm= 2.74D-05 Max= 5.38D-06 + Root I= 4 Norm= 2.74D-05 Max= 5.41D-06 + Root I= 5 Norm= 5.62D-05 Max= 9.67D-06 + Root I= 6 Norm= 1.42D-03 Max= 3.30D-04 + Root I= 7 Norm= 2.64D-04 Max= 3.48D-05 + Root I= 8 Norm= 2.64D-04 Max= 4.32D-05 + Root I= 9 Norm= 1.83D-02 Max= 3.70D-03 + Root I= 10 Norm= 1.15D-02 Max= 1.56D-03 + Root I= 11 Norm= 1.19D+00 Max= 1.08D+00 + Root I= 12 Norm= 1.19D+00 Max= 8.11D-01 + New vectors created: 12 + + Right Eigenvector. + + Vector Nr. 81 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 82 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 83 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 84 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 85 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 86 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 87 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 88 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 89 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 90 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 91 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 92 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 92, NOld= 80, NNew= 12 + Right eigenvalues (eV) at iteration 7 + Root 1 = 13.621334629804 + Root 2 = 15.760415019430 + Root 3 = 19.951601428013 + Root 4 = 19.951601428013 + Root 5 = 22.675105874552 + Root 6 = 27.011166616252 + Root 7 = 27.542424670009 + Root 8 = 27.542424670009 + Root 9 = 31.384638726035 + Root 10 = 33.580586562686 + Right complex eigenvalues found among the MSek states: 2 + Norms of the Right Residuals + Root I= 1 Norm= 5.51D-06 Max= 1.15D-06 + Root I= 2 Norm= 6.24D-06 Max= 1.03D-06 + Root I= 3 Norm= 3.52D-06 Max= 4.24D-07 + Root I= 4 Norm= 3.52D-06 Max= 4.60D-07 + Root I= 5 Norm= 6.25D-06 Max= 1.16D-06 + Root I= 6 Norm= 1.97D-04 Max= 3.68D-05 + Root I= 7 Norm= 3.10D-05 Max= 5.21D-06 + Root I= 8 Norm= 3.10D-05 Max= 5.08D-06 + Root I= 9 Norm= 2.91D-03 Max= 4.69D-04 + Root I= 10 Norm= 1.60D-03 Max= 2.01D-04 + Root I= 11 Norm= 1.06D+00 Max= 9.65D-01 + Root I= 12 Norm= 1.06D+00 Max= 8.98D-01 + New vectors created: 9 + + Right Eigenvector. + + Vector Nr. 93 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 94 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 95 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 96 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 97 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 98 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 99 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 100 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 101 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 101, NOld= 92, NNew= 9 + Right eigenvalues (eV) at iteration 8 + Root 1 = 13.621334599732 + Root 2 = 15.760415061513 + Root 3 = 19.951601438242 + Root 4 = 19.951601438242 + Root 5 = 22.675105884059 + Root 6 = 27.011171392507 + Root 7 = 27.542424433981 + Root 8 = 27.542424433981 + Root 9 = 31.384518722683 + Root 10 = 33.580691849305 + Norms of the Right Residuals + Root I= 1 Norm= 4.62D-06 Max= 9.15D-07 + Root I= 2 Norm= 4.40D-06 Max= 8.46D-07 + Root I= 3 Norm= 4.06D-07 Max= 4.16D-08 + Root I= 4 Norm= 4.14D-07 Max= 4.56D-08 + Root I= 5 Norm= 5.75D-06 Max= 9.42D-07 + Root I= 6 Norm= 3.47D-05 Max= 6.51D-06 + Root I= 7 Norm= 3.22D-06 Max= 5.26D-07 + Root I= 8 Norm= 3.23D-06 Max= 5.15D-07 + Root I= 9 Norm= 4.73D-04 Max= 1.05D-04 + Root I= 10 Norm= 2.56D-04 Max= 4.22D-05 + New vectors created: 7 + + Right Eigenvector. + + Vector Nr. 102 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 103 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 104 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 105 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 106 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 107 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 108 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 108, NOld= 101, NNew= 7 + Right eigenvalues (eV) at iteration 9 + Root 1 = 13.621334599747 + Root 2 = 15.760415069263 + Root 3 = 19.951601432677 + Root 4 = 19.951601432744 + Root 5 = 22.675105867228 + Root 6 = 27.011171237432 + Root 7 = 27.542424412432 + Root 8 = 27.542424412432 + Root 9 = 31.384498746563 + Root 10 = 33.580615891166 + Norms of the Right Residuals + Root I= 1 Norm= 4.62D-06 Max= 9.15D-07 + Root I= 2 Norm= 4.26D-06 Max= 7.48D-07 + Root I= 3 Norm= 2.53D-07 Max= 3.63D-08 + Root I= 4 Norm= 2.64D-07 Max= 3.79D-08 + Root I= 5 Norm= 5.72D-06 Max= 9.98D-07 + Root I= 6 Norm= 4.91D-06 Max= 7.75D-07 + Root I= 7 Norm= 5.00D-07 Max= 7.55D-08 + Root I= 8 Norm= 5.11D-07 Max= 7.75D-08 + Root I= 9 Norm= 6.33D-05 Max= 1.06D-05 + Root I= 10 Norm= 5.39D-05 Max= 8.43D-06 + New vectors created: 6 + + Right Eigenvector. + + Vector Nr. 109 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 110 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 111 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 112 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 113 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 114 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 114, NOld= 108, NNew= 6 + Right eigenvalues (eV) at iteration 10 + Root 1 = 13.621334579107 + Root 2 = 15.760415083239 + Root 3 = 19.951601432291 + Root 4 = 19.951601432547 + Root 5 = 22.675105857461 + Root 6 = 27.011171153109 + Root 7 = 27.542424420917 + Root 8 = 27.542424420917 + Root 9 = 31.384494772259 + Root 10 = 33.580596551162 + Norms of the Right Residuals + Root I= 1 Norm= 4.53D-06 Max= 9.53D-07 + Root I= 2 Norm= 4.29D-06 Max= 7.66D-07 + Root I= 3 Norm= 1.70D-07 Max= 2.30D-08 + Root I= 4 Norm= 2.05D-07 Max= 2.51D-08 + Root I= 5 Norm= 5.70D-06 Max= 1.02D-06 + Root I= 6 Norm= 2.57D-06 Max= 4.18D-07 + Root I= 7 Norm= 2.10D-07 Max= 3.77D-08 + Root I= 8 Norm= 2.07D-07 Max= 3.56D-08 + Root I= 9 Norm= 7.20D-06 Max= 1.41D-06 + Root I= 10 Norm= 1.13D-05 Max= 2.12D-06 + New vectors created: 5 + + Right Eigenvector. + + Vector Nr. 115 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 116 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 117 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 118 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 119 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 119, NOld= 114, NNew= 5 + Right eigenvalues (eV) at iteration 11 + Root 1 = 13.621334574413 + Root 2 = 15.760415092349 + Root 3 = 19.951601432278 + Root 4 = 19.951601432405 + Root 5 = 22.675105867625 + Root 6 = 27.011171121388 + Root 7 = 27.542424421538 + Root 8 = 27.542424421538 + Root 9 = 31.384494085567 + Root 10 = 33.580589183762 + Norms of the Right Residuals + Root I= 1 Norm= 4.47D-06 Max= 8.93D-07 + Root I= 2 Norm= 4.22D-06 Max= 7.93D-07 + Root I= 3 Norm= 1.71D-07 Max= 2.33D-08 + Root I= 4 Norm= 1.98D-07 Max= 2.60D-08 + Root I= 5 Norm= 5.74D-06 Max= 1.06D-06 + Root I= 6 Norm= 2.61D-06 Max= 3.82D-07 + Root I= 7 Norm= 1.96D-07 Max= 3.81D-08 + Root I= 8 Norm= 1.98D-07 Max= 3.27D-08 + Root I= 9 Norm= 1.08D-06 Max= 1.62D-07 + Root I= 10 Norm= 2.86D-06 Max= 3.74D-07 + New vectors created: 3 + + Right Eigenvector. + + Vector Nr. 120 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 121 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 122 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 122, NOld= 119, NNew= 3 + Right eigenvalues (eV) at iteration 12 + Root 1 = 13.621334576761 + Root 2 = 15.760415092349 + Root 3 = 19.951601432242 + Root 4 = 19.951601432293 + Root 5 = 22.675105866417 + Root 6 = 27.011171121389 + Root 7 = 27.542424421553 + Root 8 = 27.542424421553 + Root 9 = 31.384494085567 + Root 10 = 33.580588472466 + Norms of the Right Residuals + Root I= 1 Norm= 4.42D-06 Max= 9.31D-07 + Root I= 2 Norm= 4.22D-06 Max= 7.93D-07 + Root I= 3 Norm= 1.78D-07 Max= 2.63D-08 + Root I= 4 Norm= 1.79D-07 Max= 2.56D-08 + Root I= 5 Norm= 5.60D-06 Max= 9.69D-07 + Root I= 6 Norm= 2.61D-06 Max= 3.82D-07 + Root I= 7 Norm= 1.87D-07 Max= 3.34D-08 + Root I= 8 Norm= 1.81D-07 Max= 3.01D-08 + Root I= 9 Norm= 1.08D-06 Max= 1.62D-07 + Root I= 10 Norm= 4.14D-07 Max= 7.11D-08 + New vectors created: 2 + + Right Eigenvector. + + Vector Nr. 123 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 124 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 124, NOld= 122, NNew= 2 + Right eigenvalues (eV) at iteration 13 + Root 1 = 13.621334576761 + Root 2 = 15.760415092349 + Root 3 = 19.951601432243 + Root 4 = 19.951601432293 + Root 5 = 22.675105866417 + Root 6 = 27.011171121388 + Root 7 = 27.542424421548 + Root 8 = 27.542424421548 + Root 9 = 31.384494085567 + Root 10 = 33.580588472466 + Norms of the Right Residuals + Root I= 1 Norm= 4.42D-06 Max= 9.31D-07 + Root I= 2 Norm= 4.22D-06 Max= 7.93D-07 + Root I= 3 Norm= 1.78D-07 Max= 2.63D-08 + Root I= 4 Norm= 1.79D-07 Max= 2.56D-08 + Root I= 5 Norm= 5.60D-06 Max= 9.69D-07 + Root I= 6 Norm= 2.61D-06 Max= 3.82D-07 + Root I= 7 Norm= 1.98D-07 Max= 3.68D-08 + Root I= 8 Norm= 2.04D-07 Max= 4.46D-08 + Root I= 9 Norm= 1.08D-06 Max= 1.62D-07 + Root I= 10 Norm= 4.14D-07 Max= 7.11D-08 + New vectors created: 2 + + Right Eigenvector. + + Vector Nr. 125 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 126 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 126, NOld= 124, NNew= 2 + Right eigenvalues (eV) at iteration 14 + Root 1 = 13.621334576761 + Root 2 = 15.760415092349 + Root 3 = 19.951601432242 + Root 4 = 19.951601432293 + Root 5 = 22.675105866417 + Root 6 = 27.011171121389 + Root 7 = 27.542424421498 + Root 8 = 27.542424421498 + Root 9 = 31.384494085567 + Root 10 = 33.580588472466 + Norms of the Right Residuals + Root I= 1 Norm= 4.42D-06 Max= 9.31D-07 + Root I= 2 Norm= 4.22D-06 Max= 7.93D-07 + Root I= 3 Norm= 1.78D-07 Max= 2.63D-08 + Root I= 4 Norm= 1.79D-07 Max= 2.56D-08 + Root I= 5 Norm= 5.60D-06 Max= 9.69D-07 + Root I= 6 Norm= 2.61D-06 Max= 3.82D-07 + Root I= 7 Norm= 1.73D-07 Max= 1.98D-08 + Root I= 8 Norm= 1.78D-07 Max= 3.56D-08 + Root I= 9 Norm= 1.08D-06 Max= 1.62D-07 + Root I= 10 Norm= 4.14D-07 Max= 7.11D-08 + New vectors created: 0 + Final Eigenvalues for Irrep 1: + Root Hartree eV nm + 1 0.500574856707 13.621334576761 91.022055763555 + 2 0.579184622625 15.760415092349 78.668097772492 + 3 0.733207893231 19.951601432242 62.142474108187 + 4 0.733207893233 19.951601432293 62.142474108028 + 5 0.833294843903 22.675105866417 54.678548480618 + 6 0.992642316902 27.011171121389 45.901078107578 + 7 1.012165517296 27.542424421498 45.015713084874 + 8 1.012165517296 27.542424421498 45.015713084874 + 9 1.153358985580 31.384494085567 39.504918321757 + 10 1.234063972808 33.580588472466 36.921386188231 + + ============================================== + + EOM-CCSD transition properties + + ============================================== + + Excitation energies and oscillator strengths: + + ---------------------------------------------- + Excited State 1: Singlet-A 13.6213 eV 91.02 nm f=? + Right Eigenvector + Alpha Singles Amplitudes + I SymI A SymA Value + 1 1 2 1 -0.688229 + Beta Singles Amplitudes + I SymI A SymA Value + 1 1 2 1 -0.688229 + + ---------------------------------------------- + Excited State 2: Singlet-A 15.7604 eV 78.67 nm f=? + Right Eigenvector + Alpha Singles Amplitudes + I SymI A SymA Value + 1 1 3 1 0.691689 + Beta Singles Amplitudes + I SymI A SymA Value + 1 1 3 1 0.691689 + Alpha-Beta Doubles Amplitudes + I SymI J SymJ A SymA B SymB Value + 1 1 1 1 3 1 3 1 0.169783 + + ---------------------------------------------- + Excited State 3: Singlet-A 19.9516 eV 62.14 nm f=? + Right Eigenvector + Alpha Singles Amplitudes + I SymI A SymA Value + 1 1 5 1 -0.687882 + Beta Singles Amplitudes + I SymI A SymA Value + 1 1 5 1 -0.687882 + + ---------------------------------------------- + Excited State 4: Singlet-A 19.9516 eV 62.14 nm f=? + Right Eigenvector + Alpha Singles Amplitudes + I SymI A SymA Value + 1 1 4 1 -0.677880 + 1 1 5 1 0.149455 + Beta Singles Amplitudes + I SymI A SymA Value + 1 1 4 1 -0.677880 + 1 1 5 1 0.149455 + + ---------------------------------------------- + Excited State 5: Singlet-A 22.6751 eV 54.68 nm f=? + Right Eigenvector + Alpha Singles Amplitudes + I SymI A SymA Value + 1 1 6 1 0.691149 + Beta Singles Amplitudes + I SymI A SymA Value + 1 1 6 1 0.691149 + + ---------------------------------------------- + Excited State 6: Singlet-A 27.0112 eV 45.90 nm f=? + Right Eigenvector + Alpha Singles Amplitudes + I SymI A SymA Value + 1 1 7 1 -0.617846 + Beta Singles Amplitudes + I SymI A SymA Value + 1 1 7 1 -0.617846 + Alpha-Beta Doubles Amplitudes + I SymI J SymJ A SymA B SymB Value + 1 1 1 1 2 1 2 1 0.298570 + 1 1 1 1 2 1 6 1 -0.208217 + 1 1 1 1 6 1 2 1 -0.208217 + 1 1 1 1 6 1 6 1 0.125421 + + ---------------------------------------------- + Excited State 7: Singlet-A 27.5424 eV 45.02 nm f=? + Right Eigenvector + Alpha Singles Amplitudes + I SymI A SymA Value + 1 1 8 1 -0.305082 + 1 1 9 1 -0.601488 + Beta Singles Amplitudes + I SymI A SymA Value + 1 1 8 1 -0.305082 + 1 1 9 1 -0.601488 + + ---------------------------------------------- + Excited State 8: Singlet-A 27.5424 eV 45.02 nm f=? + Right Eigenvector + Alpha Singles Amplitudes + I SymI A SymA Value + 1 1 8 1 -0.577868 + 1 1 9 1 0.347750 + Beta Singles Amplitudes + I SymI A SymA Value + 1 1 8 1 -0.577868 + 1 1 9 1 0.347750 + + ---------------------------------------------- + Excited State 9: Singlet-A 31.3845 eV 39.50 nm f=? + Right Eigenvector + Alpha Singles Amplitudes + I SymI A SymA Value + 1 1 7 1 0.296502 + Beta Singles Amplitudes + I SymI A SymA Value + 1 1 7 1 0.296502 + Alpha-Beta Doubles Amplitudes + I SymI J SymJ A SymA B SymB Value + 1 1 1 1 2 1 2 1 0.704655 + 1 1 1 1 2 1 6 1 -0.360211 + 1 1 1 1 6 1 2 1 -0.360211 + + ---------------------------------------------- + Excited State 10: Singlet-A 33.5806 eV 36.92 nm f=? + Right Eigenvector + Alpha Singles Amplitudes + I SymI A SymA Value + 1 1 12 1 -0.127271 + Beta Singles Amplitudes + I SymI A SymA Value + 1 1 12 1 -0.127271 + Alpha-Beta Doubles Amplitudes + I SymI J SymJ A SymA B SymB Value + 1 1 1 1 2 1 3 1 -0.508931 + 1 1 1 1 3 1 2 1 -0.508931 + 1 1 1 1 3 1 6 1 0.427763 + 1 1 1 1 3 1 12 1 0.111807 + 1 1 1 1 6 1 3 1 0.427763 + 1 1 1 1 12 1 3 1 0.111807 + Total Energy, E(EOM-CCSD) = 0.614916844519E-01 + SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=2 NState= 10 LETran= 350. + Discarding MO integrals. + Leave Link 913 at Fri Dec 4 12:17:19 2020, MaxMem= 33554432 cpu: 8.8 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l108.exe) + Variable Step Value + -------- ---- ----------- + 1 5 1.417295 + Leave Link 108 at Fri Dec 4 12:17:19 2020, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe) + --------------------------------------------------------------------------------------------------- + Z-MATRIX (ANGSTROMS AND DEGREES) + CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J + --------------------------------------------------------------------------------------------------- + 1 1 H + 2 2 H 1 0.750000( 1) + --------------------------------------------------------------------------------------------------- + Z-Matrix orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 0.000000 0.000000 0.750000 + --------------------------------------------------------------------- + Symmetry turned off by external request. + Stoichiometry H2 + Framework group D*H[C*(H.H)] + Deg. of freedom 1 + Full point group D*H NOp 8 + Rotational constants (GHZ): 0.0000000 1782.9514677 1782.9514677 + Leave Link 202 at Fri Dec 4 12:17:19 2020, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) + Standard basis: CC-pVQZ (6D, 10F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + 70 basis functions, 74 primitive gaussians, 70 cartesian basis functions + 1 alpha electrons 1 beta electrons + nuclear repulsion energy 0.7055696115 Hartrees. + IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 + IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 + NAtoms= 2 NActive= 2 NUniq= 2 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 1 integral format. + Two-electron integral symmetry is turned off. + Leave Link 301 at Fri Dec 4 12:17:20 2020, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + NBasis= 70 RedAO= T EigKep= 3.24D-05 NBF= 70 + NBsUse= 70 1.00D-06 EigRej= -1.00D+00 NBFU= 70 + Leave Link 302 at Fri Dec 4 12:17:20 2020, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l308.exe) + Leave Link 308 at Fri Dec 4 12:17:20 2020, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Fri Dec 4 12:17:21 2020, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) + Initial guess from the checkpoint file: "./Gau-33080.chk" + B after Tr= 0.000000 0.000000 0.047243 + Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. + Guess basis will be translated and rotated to current coordinates. + JPrj=2 DoOrth=T DoCkMO=T. + Generating alternative initial guess. + ExpMin= 8.99D-02 ExpMax= 8.26D+01 ExpMxC= 8.26D+01 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 + Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Harris En= -1.18713441761770 + Leave Link 401 at Fri Dec 4 12:17:21 2020, MaxMem= 33554432 cpu: 0.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe) + Closed shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + Two-electron integral symmetry not used. + Keep R1 ints in memory in canonical form, NReq=5071947. + IVT= 34094 IEndB= 34094 NGot= 33554432 MDV= 30431484 + LenX= 30431484 LenY= 30426143 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 2485 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + + Cycle 1 Pass 1 IDiag 1: + E= -1.13285349935065 + DIIS: error= 7.54D-03 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -1.13285349935065 IErMin= 1 ErrMin= 7.54D-03 + ErrMax= 7.54D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.20D-04 BMatP= 6.20D-04 + IDIUse=3 WtCom= 9.25D-01 WtEn= 7.54D-02 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 3.096 Goal= None Shift= 0.000 + GapD= 3.096 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. + RMSDP=1.12D-04 MaxDP=1.92D-03 OVMax= 1.16D-02 + + Cycle 2 Pass 1 IDiag 1: + E= -1.13331172731975 Delta-E= -0.000458227969 Rises=F Damp=F + DIIS: error= 1.01D-03 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -1.13331172731975 IErMin= 2 ErrMin= 1.01D-03 + ErrMax= 1.01D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.21D-06 BMatP= 6.20D-04 + IDIUse=3 WtCom= 9.90D-01 WtEn= 1.01D-02 + Coeff-Com: -0.894D-01 0.109D+01 + Coeff-En: 0.000D+00 0.100D+01 + Coeff: -0.885D-01 0.109D+01 + Gap= 0.734 Goal= None Shift= 0.000 + RMSDP=2.47D-05 MaxDP=3.99D-04 DE=-4.58D-04 OVMax= 2.12D-03 + + Cycle 3 Pass 1 IDiag 1: + E= -1.13332166241538 Delta-E= -0.000009935096 Rises=F Damp=F + DIIS: error= 7.96D-05 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -1.13332166241538 IErMin= 3 ErrMin= 7.96D-05 + ErrMax= 7.96D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.15D-08 BMatP= 6.21D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.153D-01-0.204D+00 0.119D+01 + Coeff: 0.153D-01-0.204D+00 0.119D+01 + Gap= 0.735 Goal= None Shift= 0.000 + RMSDP=5.04D-06 MaxDP=9.43D-05 DE=-9.94D-06 OVMax= 3.19D-04 + + Cycle 4 Pass 1 IDiag 1: + E= -1.13332183046975 Delta-E= -0.000000168054 Rises=F Damp=F + DIIS: error= 7.34D-06 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -1.13332183046975 IErMin= 4 ErrMin= 7.34D-06 + ErrMax= 7.34D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.27D-10 BMatP= 7.15D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.205D-02 0.301D-01-0.226D+00 0.120D+01 + Coeff: -0.205D-02 0.301D-01-0.226D+00 0.120D+01 + Gap= 0.735 Goal= None Shift= 0.000 + RMSDP=9.27D-07 MaxDP=2.44D-05 DE=-1.68D-07 OVMax= 3.35D-05 + + Cycle 5 Pass 1 IDiag 1: + E= -1.13332183217983 Delta-E= -0.000000001710 Rises=F Damp=F + DIIS: error= 4.57D-07 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -1.13332183217983 IErMin= 5 ErrMin= 4.57D-07 + ErrMax= 4.57D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.25D-12 BMatP= 7.27D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.167D-03-0.257D-02 0.214D-01-0.154D+00 0.113D+01 + Coeff: 0.167D-03-0.257D-02 0.214D-01-0.154D+00 0.113D+01 + Gap= 0.735 Goal= None Shift= 0.000 + RMSDP=8.53D-08 MaxDP=2.42D-06 DE=-1.71D-09 OVMax= 1.83D-06 + + Cycle 6 Pass 1 IDiag 1: + E= -1.13332183218507 Delta-E= -0.000000000005 Rises=F Damp=F + DIIS: error= 2.22D-08 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -1.13332183218507 IErMin= 6 ErrMin= 2.22D-08 + ErrMax= 2.22D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.61D-15 BMatP= 2.25D-12 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.119D-04 0.184D-03-0.157D-02 0.119D-01-0.115D+00 0.111D+01 + Coeff: -0.119D-04 0.184D-03-0.157D-02 0.119D-01-0.115D+00 0.111D+01 + Gap= 0.735 Goal= None Shift= 0.000 + RMSDP=3.70D-09 MaxDP=1.06D-07 DE=-5.24D-12 OVMax= 6.30D-08 + + SCF Done: E(RHF) = -1.13332183219 A.U. after 6 cycles + NFock= 6 Conv=0.37D-08 -V/T= 2.0152 + KE= 1.116336086366D+00 PE=-3.610464633128D+00 EE= 6.552371031232D-01 + Leave Link 502 at Fri Dec 4 12:17:23 2020, MaxMem= 33554432 cpu: 0.3 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) + Range of M.O.s used for correlation: 1 70 + NBasis= 70 NAE= 1 NBE= 1 NFC= 0 NFV= 0 + NROrb= 70 NOA= 1 NOB= 1 NVA= 69 NVB= 69 + + **** Warning!!: The largest alpha MO coefficient is 0.90320013D+02 + + Leave Link 801 at Fri Dec 4 12:17:23 2020, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l914.exe) + RHF ground state + Change in basis so generating new CIS guesses. + MDV= 33554432 DFT=F DoStab=F Mixed=F DoRPA=F DoScal=F NonHer=F + Keep R1, R2, and R3 ints in memory in canonical form, NReq=11207707. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 2485 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Making orbital integer symmetry assigments: + 40 initial guesses have been made. + Convergence on wavefunction: 0.001000000000000 + Davidson Disk Diagonalization: ConvIn= 1.00D-03 SkipCon=T Conv= 1.00D-03. + Max sub-space: 200 roots to seek: 40 dimension of matrix: 138 + Iteration 1 Dimension 40 NMult 0 NNew 40 + CISAX will form 40 AO SS matrices at one time. + NMat= 40 NSing= 40 JSym2X= 0. + New state 3 was old state 4 + New state 4 was old state 3 + New state 7 was old state 8 + New state 8 was old state 7 + Excitation Energies [eV] at current iteration: + Root 1 : 13.261144509289180 + Root 2 : 15.589846577147720 + Root 3 : 19.786701943092430 + Root 4 : 19.786701943092680 + Root 5 : 22.034172623659670 + Root 6 : 27.444743227158360 + Root 7 : 27.572650405010070 + Root 8 : 27.572650405010080 + Root 9 : 35.630423333865630 + Root 10 : 36.386603626177280 + Root 11 : 43.093650752801410 + Root 12 : 51.297495919293520 + Root 13 : 51.297495919293740 + Root 14 : 56.166412371870090 + Root 15 : 56.166412371870240 + Root 16 : 60.908515876315400 + Root 17 : 64.226181626560080 + Root 18 : 64.226181626561130 + Root 19 : 71.894455293980070 + Root 20 : 71.894455293980070 + Root 21 : 72.901481509584170 + Root 22 : 72.901481509584220 + Root 23 : 76.131912577701730 + Root 24 : 83.069974126055940 + Root 25 : 92.510915926689560 + Root 26 : 92.841029268870880 + Root 27 : 92.841029268873560 + Root 28 : 96.954676885224090 + Root 29 : 118.120623866461800 + Root 30 : 118.120623866463300 + Root 31 : 125.076056150473700 + Root 32 : 135.945798877721000 + Root 33 : 135.945798877725500 + Root 34 : 140.234601791638300 + Root 35 : 155.503505192522000 + Root 36 : 155.503505192522000 + Root 37 : 168.764897175054300 + Root 38 : 168.764897175054700 + Root 39 : 183.713216910300700 + Root 40 : 183.713216910301100 + Iteration 2 Dimension 67 NMult 40 NNew 27 + CISAX will form 27 AO SS matrices at one time. + NMat= 27 NSing= 27 JSym2X= 0. + Root 1 has converged. + Root 2 has converged. + Root 3 not converged, maximum delta is 0.202296854793667 + Root 4 not converged, maximum delta is 0.202296854793667 + Root 5 has converged. + Root 6 has converged. + Root 7 not converged, maximum delta is 0.292308994208884 + Root 8 not converged, maximum delta is 0.292308994208884 + Root 9 not converged, maximum delta is 0.001224718233563 + Root 10 has converged. + Excitation Energies [eV] at current iteration: + Root 1 : 13.261113544941400 Change is -0.000030964347781 + Root 2 : 15.589667949484550 Change is -0.000178627663164 + Root 3 : 19.786587527800300 Change is -0.000114415292135 + Root 4 : 19.786587527800520 Change is -0.000114415292163 + Root 5 : 22.034016972822490 Change is -0.000155650837181 + Root 6 : 27.444689881593640 Change is -0.000053345564720 + Root 7 : 27.572631086426840 Change is -0.000019318583229 + Root 8 : 27.572631086426940 Change is -0.000019318583145 + Root 9 : 35.629705757033530 Change is -0.000717576832090 + Root 10 : 36.386593228902650 Change is -0.000010397274620 + Root 11 : 43.093174814227130 Change is -0.000475938574273 + Root 12 : 51.296503460507820 Change is -0.000992458785915 + Root 13 : 51.296503460507890 Change is -0.000992458785631 + Root 14 : 56.165831285819100 Change is -0.000581086050999 + Root 15 : 56.165831285819160 Change is -0.000581086051084 + Root 16 : 60.907870332973250 Change is -0.000645543342146 + Root 17 : 64.225920025296970 Change is -0.000261601263109 + Root 18 : 64.225920025298020 Change is -0.000261601263097 + Root 19 : 71.893364449026810 Change is -0.001090844953258 + Root 20 : 71.893364449026930 Change is -0.001090844953137 + Root 21 : 72.901012503094800 Change is -0.000469006489407 + Root 22 : 72.901012503094800 Change is -0.000469006489371 + Root 23 : 76.131539301348920 Change is -0.000373276352811 + Root 24 : 83.066629633172060 Change is -0.003344492883873 + Root 25 : 92.508570747111750 Change is -0.002345179577820 + Root 26 : 92.840438412350840 Change is -0.000590856520047 + Root 27 : 92.840438412353510 Change is -0.000590856520047 + Root 28 : 96.953066200538760 Change is -0.001610684685323 + Root 29 : 118.116742446800500 Change is -0.003881419661361 + Root 30 : 118.116742446802000 Change is -0.003881419661336 + Root 31 : 125.071427043153300 Change is -0.004629107320376 + Root 32 : 135.943529957366800 Change is -0.002268920354193 + Root 33 : 135.943529957371300 Change is -0.002268920354242 + Root 34 : 140.232076671337400 Change is -0.002525120300950 + Root 35 : 155.503505192521800 Change is -0.000000000000193 + Root 36 : 155.503505192522000 Change is -0.000000000000024 + Root 37 : 168.763741024837600 Change is -0.001156150216765 + Root 38 : 168.763741024837900 Change is -0.001156150216813 + Root 39 : 183.713216910300800 Change is -0.000000000000314 + Root 40 : 183.713216910300800 Change is 0.000000000000145 + Convergence achieved on expansion vectors. + *********************************************************************** + Excited states from singles matrix: + *********************************************************************** + + 1PDM for each excited state written to RWF 633 + Ground to excited state transition densities written to RWF 633 + Ground to excited state transition electric dipole moments (Au): + state X Y Z Dip. S. Osc. + 1 0.0000 0.0000 1.2352 1.5258 0.4957 + 2 0.0000 0.0000 0.0000 0.0000 0.0000 + 3 -0.2945 1.1614 0.0000 1.4355 0.6959 + 4 1.1614 0.2945 0.0000 1.4355 0.6959 + 5 0.0000 0.0000 -0.7150 0.5112 0.2760 + 6 0.0000 0.0000 0.0000 0.0000 0.0000 + 7 0.0000 0.0000 0.0000 0.0000 0.0000 + 8 0.0000 0.0000 0.0000 0.0000 0.0000 + 9 0.0000 0.0000 0.0000 0.0000 0.0000 + 10 0.0000 0.0000 0.0148 0.0002 0.0002 + Ground to excited state transition velocity dipole moments (Au): + state X Y Z Dip. S. Osc. + 1 0.0000 0.0000 -0.5064 0.2565 0.3509 + 2 0.0000 0.0000 0.0000 0.0000 0.0000 + 3 0.1769 -0.6978 0.0000 0.5183 0.4752 + 4 -0.6978 -0.1769 0.0000 0.5183 0.4752 + 5 0.0000 0.0000 0.4599 0.2116 0.1742 + 6 0.0000 0.0000 0.0000 0.0000 0.0000 + 7 0.0000 0.0000 0.0000 0.0000 0.0000 + 8 0.0000 0.0000 0.0000 0.0000 0.0000 + 9 0.0000 0.0000 0.0000 0.0000 0.0000 + 10 0.0000 0.0000 -0.0036 0.0000 0.0000 + Ground to excited state transition magnetic dipole moments (Au): + state X Y Z + 1 0.0000 0.0000 0.0000 + 2 0.0000 0.0000 0.0000 + 3 0.4945 0.1254 0.0000 + 4 0.1254 -0.4945 0.0000 + 5 0.0000 0.0000 0.0000 + 6 0.0000 0.0000 0.0000 + 7 -0.1570 -0.0204 0.0000 + 8 -0.0204 0.1570 0.0000 + 9 0.0000 0.0000 0.0000 + 10 0.0000 0.0000 0.0000 + Ground to excited state transition velocity quadrupole moments (Au): + state XX YY ZZ XY XZ YZ + 1 0.0000 0.0000 -0.7178 0.0000 0.0000 0.0000 + 2 -0.6923 -0.6923 -0.6185 0.0000 0.0000 0.0000 + 3 0.0000 0.0000 0.0000 0.0000 0.1254 -0.4945 + 4 0.0000 0.0000 0.0000 0.0000 -0.4945 -0.1254 + 5 0.0000 0.0000 0.6519 0.0000 0.0000 0.0000 + 6 -0.4100 -0.4100 1.5641 0.0000 0.0000 0.0000 + 7 0.0000 0.0000 0.0000 0.0000 -0.1512 1.1659 + 8 0.0000 0.0000 0.0000 0.0000 1.1659 0.1512 + 9 0.6351 0.6351 -0.0254 0.0000 0.0000 0.0000 + 10 0.0000 0.0000 -0.0050 0.0000 0.0000 0.0000 + <0|del|b> * + <0|del|b> * + Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss) + state XX YY ZZ R(velocity) E-M Angle + 1 0.0000 0.0000 0.0000 0.0000 90.00 + 2 0.0000 0.0000 0.0000 0.0000 90.00 + 3 0.0000 0.0000 0.0000 0.0000 90.00 + 4 0.0000 0.0000 0.0000 0.0000 90.00 + 5 0.0000 0.0000 0.0000 0.0000 90.00 + 6 0.0000 0.0000 0.0000 0.0000 90.00 + 7 0.0000 0.0000 0.0000 0.0000 90.00 + 8 0.0000 0.0000 0.0000 0.0000 90.00 + 9 0.0000 0.0000 0.0000 0.0000 90.00 + 10 0.0000 0.0000 0.0000 0.0000 90.00 + 1/2[<0|r|b>* + (<0|rxdel|b>*)*] + Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss) + state XX YY ZZ R(length) + 1 0.0000 0.0000 0.0000 0.0000 + 2 0.0000 0.0000 0.0000 0.0000 + 3 102.9794 -102.9669 0.0000 0.0042 + 4 -102.9669 102.9794 0.0000 0.0042 + 5 0.0000 0.0000 0.0000 0.0000 + 6 0.0000 0.0000 0.0000 0.0000 + 7 0.0000 0.0000 0.0000 0.0000 + 8 0.0000 0.0000 0.0000 0.0000 + 9 0.0000 0.0000 0.0000 0.0000 + 10 0.0000 0.0000 0.0000 0.0000 + 1/2[<0|del|b>* + (<0|r|b>*)*] (Au) + state X Y Z Dip. S. Osc.(frdel) + 1 0.0000 0.0000 -0.6256 0.6256 0.4171 + 2 0.0000 0.0000 0.0000 0.0000 0.0000 + 3 -0.0521 -0.8104 0.0000 0.8625 0.5750 + 4 -0.8104 -0.0521 0.0000 0.8625 0.5750 + 5 0.0000 0.0000 -0.3289 0.3289 0.2192 + 6 0.0000 0.0000 0.0000 0.0000 0.0000 + 7 0.0000 0.0000 0.0000 0.0000 0.0000 + 8 0.0000 0.0000 0.0000 0.0000 0.0000 + 9 0.0000 0.0000 0.0000 0.0000 0.0000 + 10 0.0000 0.0000 -0.0001 0.0001 0.0000 + + Excitation energies and oscillator strengths: + + Excited state symmetry could not be determined. + Excited State 1: Singlet-?Sym 13.2611 eV 93.49 nm f=0.4957 =0.000 + 1 -> 2 0.70361 + + Excited state symmetry could not be determined. + Excited State 2: Singlet-?Sym 15.5897 eV 79.53 nm f=0.0000 =0.000 + 1 -> 3 0.70676 + + Excited state symmetry could not be determined. + Excited State 3: Singlet-?Sym 19.7866 eV 62.66 nm f=0.6959 =0.000 + 1 -> 4 0.68578 + 1 -> 5 0.17182 + + Excited state symmetry could not be determined. + Excited State 4: Singlet-?Sym 19.7866 eV 62.66 nm f=0.6959 =0.000 + 1 -> 4 -0.17182 + 1 -> 5 0.68578 + + Excited state symmetry could not be determined. + Excited State 5: Singlet-?Sym 22.0340 eV 56.27 nm f=0.2760 =0.000 + 1 -> 6 0.70318 + + Excited state symmetry could not be determined. + Excited State 6: Singlet-?Sym 27.4447 eV 45.18 nm f=0.0000 =0.000 + 1 -> 7 0.70349 + + Excited state symmetry could not be determined. + Excited State 7: Singlet-?Sym 27.5726 eV 44.97 nm f=0.0000 =0.000 + 1 -> 8 0.65672 + 1 -> 9 0.26079 + + Excited state symmetry could not be determined. + Excited State 8: Singlet-?Sym 27.5726 eV 44.97 nm f=0.0000 =0.000 + 1 -> 8 -0.26079 + 1 -> 9 0.65672 + + Excited state symmetry could not be determined. + Excited State 9: Singlet-?Sym 35.6297 eV 34.80 nm f=0.0000 =0.000 + 1 -> 10 0.70355 + + Excited state symmetry could not be determined. + Excited State 10: Singlet-?Sym 36.3866 eV 34.07 nm f=0.0002 =0.000 + 1 -> 11 0.70647 + This state for optimization and/or second-order correction. + Total Energy, E(CIS) = 0.203860922483 + Copying the excited state density for this state as the 1-particle RhoCI density. + SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 10 LETran= 190. + Leave Link 914 at Fri Dec 4 12:17:25 2020, MaxMem= 33554432 cpu: 0.7 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) + Windowed orbitals will be sorted by symmetry type. + Range of M.O.s used for correlation: 1 70 + NBasis= 70 NAE= 1 NBE= 1 NFC= 0 NFV= 0 + NROrb= 70 NOA= 1 NOB= 1 NVA= 69 NVB= 69 + + **** Warning!!: The largest alpha MO coefficient is 0.90320013D+02 + + Leave Link 801 at Fri Dec 4 12:17:25 2020, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe) + Closed-shell transformation, MDV= 33554432 ITran=4 ISComp=1. + Semi-Direct transformation. + ModeAB= 2 MOrb= 1 LenV= 33275767 + LASXX= 166635 LTotXX= 166635 LenRXX= 166635 + LTotAB= 173881 MaxLAS= 173950 LenRXY= 173950 + NonZer= 333270 LenScr= 917504 LnRSAI= 0 + LnScr1= 0 LExtra= 0 Total= 1258089 + MaxDsk= -1 SrtSym= F ITran= 4 + DoSDTr: NPSUse= 1 + JobTyp=0 Pass 1: I= 1 to 1. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Complete sort for second half transformation. + Second half transformation complete. + Spin components of T(2) and E(2): + alpha-alpha T2 = 0.0000000000D+00 E2= 0.0000000000D+00 + alpha-beta T2 = 0.1048237942D-01 E2= -0.3321156970D-01 + beta-beta T2 = 0.0000000000D+00 E2= 0.0000000000D+00 + ANorm= 0.1005227526D+01 + E2 = -0.3321156970D-01 EUMP2 = -0.11665334018810D+01 + Leave Link 804 at Fri Dec 4 12:17:26 2020, MaxMem= 33554432 cpu: 0.3 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe) + CIDS: MDV= 33554432. + IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0 + Using DD3R+UMP44R for 1st iteration, S=T. + Using DD4RQ for 2nd and later iterations. + Keep R2 and R3 ints in memory in canonical form, NReq=8119048. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 2485 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Coupled Cluster theory with single and double substitutions + =========================================================== + Iterations= 50 Convergence= 0.100D-07 + Iteration Nr. 1 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + MP4(R+Q)= 0.34813627D-03 + Maximum subspace dimension= 5 + Norm of the A-vectors is 2.5805893D-02 conv= 1.00D-06. + RLE energy= -0.0387883608 + E3= -0.51256240D-02 EUMP3= -0.11716590259D+01 + E4(DQ)= -0.14230049D-02 UMP4(DQ)= -0.11730820308D+01 + E4(SDQ)= -0.15025764D-02 UMP4(SDQ)= -0.11731616023D+01 + VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: + DE(Corr)= -0.37986559E-01 E(Corr)= -1.1713083909 + NORM(A)= 0.10081463D+01 + Iteration Nr. 2 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Norm of the A-vectors is 6.7186987D-03 conv= 1.00D-06. + RLE energy= -0.0404344855 + DE(Corr)= -0.39906848E-01 E(CORR)= -1.1732286807 Delta=-1.92D-03 + NORM(A)= 0.10091736D+01 + Iteration Nr. 3 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Norm of the A-vectors is 1.1887853D-03 conv= 1.00D-06. + RLE energy= -0.0404676216 + DE(Corr)= -0.40426729E-01 E(CORR)= -1.1737485615 Delta=-5.20D-04 + NORM(A)= 0.10092595D+01 + Iteration Nr. 4 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Norm of the A-vectors is 1.9806800D-04 conv= 1.00D-06. + RLE energy= -0.0404761003 + DE(Corr)= -0.40471938E-01 E(CORR)= -1.1737937698 Delta=-4.52D-05 + NORM(A)= 0.10092706D+01 + Iteration Nr. 5 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Norm of the A-vectors is 2.1298016D-05 conv= 1.00D-06. + RLE energy= -0.0404751090 + DE(Corr)= -0.40475342E-01 E(CORR)= -1.1737971741 Delta=-3.40D-06 + NORM(A)= 0.10092702D+01 + Iteration Nr. 6 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Norm of the A-vectors is 3.3255430D-06 conv= 1.00D-06. + RLE energy= -0.0404751653 + DE(Corr)= -0.40475131E-01 E(CORR)= -1.1737969630 Delta= 2.11D-07 + NORM(A)= 0.10092701D+01 + Iteration Nr. 7 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Norm of the A-vectors is 6.7922627D-07 conv= 1.00D-06. + RLE energy= -0.0404751395 + DE(Corr)= -0.40475139E-01 E(CORR)= -1.1737969715 Delta=-8.49D-09 + NORM(A)= 0.10092701D+01 + CI/CC converged in 7 iterations to DelEn=-8.49D-09 Conv= 1.00D-08 ErrA1= 6.79D-07 Conv= 1.00D-06 + Largest amplitude= 5.31D-02 + + Z-AMPLITUDE ITERATIONS + + + ====================================== + + EOM-CCSD + + ====================================== + + Processing Closed Shell Singlets + + ***************************************************** + Starting Irrep 1 + Dimension of the space: + Singles AA= 69, Singles BB= 69, Doubles AA= 0, + Doubles AB= 4761, Doubles BB= 0, Total= 4830 + EnOnly = T DoTwo = F, DoSame = F, DoRgt = T, DoLft = F, DoTrip = F, + MSek = 10, InMSek = 10, MConv = 10, MaxMI = 200, Conv = 1.00D-05 + + Right Eigenvector. + + Vector Nr. 1 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 2 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 3 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 4 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 5 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 6 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 7 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 8 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 9 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 10 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 10, NOld= 0, NNew= 10 + Right eigenvalues (eV) at iteration 1 + Root 1 = 14.338921086838 + Root 2 = 16.651180309740 + Root 3 = 20.854733459042 + Root 4 = 20.854733459042 + Root 5 = 23.129792468079 + Root 6 = 28.525385587034 + Root 7 = 28.646963745413 + Root 8 = 28.646963745413 + Root 9 = 36.708312191068 + Root 10 = 37.461600320594 + Right complex eigenvalues found among the MSek states: 4 + Norms of the Right Residuals + Root I= 1 Norm= 3.74D-01 Max= 1.07D-01 + Root I= 2 Norm= 3.68D-01 Max= 1.81D-01 + Root I= 3 Norm= 4.15D-01 Max= 9.77D-02 + Root I= 4 Norm= 4.15D-01 Max= 9.77D-02 + Root I= 5 Norm= 4.88D-01 Max= 1.09D-01 + Root I= 6 Norm= 3.91D-01 Max= 1.34D-01 + Root I= 7 Norm= 3.76D-01 Max= 8.76D-02 + Root I= 8 Norm= 3.76D-01 Max= 8.46D-02 + Root I= 9 Norm= 4.85D-01 Max= 1.36D-01 + Root I= 10 Norm= 3.27D-01 Max= 9.66D-02 + Root I= 11 Norm= 8.72D-01 Max= 5.53D-01 + Root I= 12 Norm= 8.72D-01 Max= 5.53D-01 + Root I= 13 Norm= 1.14D+00 Max= 8.83D-01 + Root I= 14 Norm= 1.14D+00 Max= 8.53D-01 + New vectors created: 14 + + Right Eigenvector. + + Vector Nr. 11 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 12 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 13 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 14 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 15 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 16 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 17 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 18 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 19 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 20 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 21 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 22 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 23 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 24 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 24, NOld= 10, NNew= 14 + Right eigenvalues (eV) at iteration 2 + Root 1 = 13.219350589187 + Root 2 = 15.543283534816 + Root 3 = 19.646584011127 + Root 4 = 19.646584011127 + Root 5 = 22.032962318524 + Root 6 = 26.867631474398 + Root 7 = 27.146165182863 + Root 8 = 27.146165182863 + Root 9 = 35.061738019154 + Root 10 = 36.286428120865 + Right complex eigenvalues found among the MSek states: 4 + Norms of the Right Residuals + Root I= 1 Norm= 1.00D-01 Max= 2.04D-02 + Root I= 2 Norm= 1.05D-01 Max= 2.92D-02 + Root I= 3 Norm= 1.04D-01 Max= 2.32D-02 + Root I= 4 Norm= 1.04D-01 Max= 2.29D-02 + Root I= 5 Norm= 1.19D-01 Max= 1.57D-02 + Root I= 6 Norm= 1.97D-01 Max= 3.72D-02 + Root I= 7 Norm= 1.40D-01 Max= 4.47D-02 + Root I= 8 Norm= 1.40D-01 Max= 4.86D-02 + Root I= 9 Norm= 1.78D-01 Max= 3.53D-02 + Root I= 10 Norm= 1.27D-01 Max= 2.76D-02 + Root I= 11 Norm= 8.00D-01 Max= 7.45D-01 + Root I= 12 Norm= 8.00D-01 Max= 7.28D-01 + Root I= 13 Norm= 1.06D+00 Max= 8.14D-01 + Root I= 14 Norm= 1.06D+00 Max= 9.68D-01 + New vectors created: 14 + + Right Eigenvector. + + Vector Nr. 25 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 26 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 27 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 28 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 29 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 30 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 31 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 32 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 33 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 34 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 35 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 36 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 37 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 38 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 38, NOld= 24, NNew= 14 + Right eigenvalues (eV) at iteration 3 + Root 1 = 13.167915189263 + Root 2 = 15.492644610180 + Root 3 = 19.598417286833 + Root 4 = 19.598417286833 + Root 5 = 21.987449498796 + Root 6 = 26.351349899478 + Root 7 = 26.950610397848 + Root 8 = 26.950610397848 + Root 9 = 34.185085502336 + Root 10 = 35.526986583107 + Right complex eigenvalues found among the MSek states: 4 + Norms of the Right Residuals + Root I= 1 Norm= 1.84D-02 Max= 3.99D-03 + Root I= 2 Norm= 1.90D-02 Max= 6.12D-03 + Root I= 3 Norm= 1.62D-02 Max= 3.27D-03 + Root I= 4 Norm= 1.62D-02 Max= 3.57D-03 + Root I= 5 Norm= 1.90D-02 Max= 4.08D-03 + Root I= 6 Norm= 1.54D-01 Max= 3.02D-02 + Root I= 7 Norm= 4.29D-02 Max= 1.19D-02 + Root I= 8 Norm= 4.29D-02 Max= 1.28D-02 + Root I= 9 Norm= 4.63D-01 Max= 1.00D-01 + Root I= 10 Norm= 5.45D-01 Max= 1.27D-01 + Root I= 11 Norm= 7.97D-01 Max= 7.39D-01 + Root I= 12 Norm= 7.97D-01 Max= 5.96D-01 + Root I= 13 Norm= 1.05D+00 Max= 7.88D-01 + Root I= 14 Norm= 1.05D+00 Max= 9.38D-01 + New vectors created: 14 + + Right Eigenvector. + + Vector Nr. 39 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 40 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 41 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 42 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 43 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 44 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 45 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 46 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 47 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 48 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 49 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 50 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 51 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 52 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 52, NOld= 38, NNew= 14 + Right eigenvalues (eV) at iteration 4 + Root 1 = 13.165974829886 + Root 2 = 15.491126528939 + Root 3 = 19.597787896232 + Root 4 = 19.597787896232 + Root 5 = 21.986682642182 + Root 6 = 26.132147141356 + Root 7 = 26.941627337835 + Root 8 = 26.941627337835 + Root 9 = 30.257656330779 + Root 10 = 34.503586946647 + Right complex eigenvalues found among the MSek states: 4 + Norms of the Right Residuals + Root I= 1 Norm= 3.30D-03 Max= 7.53D-04 + Root I= 2 Norm= 3.33D-03 Max= 7.79D-04 + Root I= 3 Norm= 2.38D-03 Max= 2.66D-04 + Root I= 4 Norm= 2.38D-03 Max= 3.46D-04 + Root I= 5 Norm= 3.96D-03 Max= 7.93D-04 + Root I= 6 Norm= 6.11D-02 Max= 1.12D-02 + Root I= 7 Norm= 1.02D-02 Max= 2.28D-03 + Root I= 8 Norm= 1.02D-02 Max= 2.03D-03 + Root I= 9 Norm= 1.74D-01 Max= 3.03D-02 + Root I= 10 Norm= 4.09D-01 Max= 9.74D-02 + Root I= 11 Norm= 7.74D-01 Max= 6.12D-01 + Root I= 12 Norm= 7.74D-01 Max= 7.43D-01 + Root I= 13 Norm= 1.14D+00 Max= 1.00D+00 + Root I= 14 Norm= 1.14D+00 Max= 9.14D-01 + New vectors created: 14 + + Right Eigenvector. + + Vector Nr. 53 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 54 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 55 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 56 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 57 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 58 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 59 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 60 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 61 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 62 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 63 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 64 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 65 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 66 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 66, NOld= 52, NNew= 14 + Right eigenvalues (eV) at iteration 5 + Root 1 = 13.165892434796 + Root 2 = 15.491049070436 + Root 3 = 19.597758336033 + Root 4 = 19.597758336033 + Root 5 = 21.986653959795 + Root 6 = 26.115308756917 + Root 7 = 26.940734782175 + Root 8 = 26.940734782175 + Root 9 = 30.014571402089 + Root 10 = 32.198172096555 + Right complex eigenvalues found among the MSek states: 4 + Norms of the Right Residuals + Root I= 1 Norm= 4.31D-04 Max= 7.46D-05 + Root I= 2 Norm= 4.28D-04 Max= 7.70D-05 + Root I= 3 Norm= 3.04D-04 Max= 4.30D-05 + Root I= 4 Norm= 3.04D-04 Max= 5.43D-05 + Root I= 5 Norm= 5.93D-04 Max= 8.49D-05 + Root I= 6 Norm= 1.03D-02 Max= 1.90D-03 + Root I= 7 Norm= 1.62D-03 Max= 4.70D-04 + Root I= 8 Norm= 1.62D-03 Max= 4.92D-04 + Root I= 9 Norm= 3.72D-02 Max= 8.66D-03 + Root I= 10 Norm= 7.36D-02 Max= 1.92D-02 + Root I= 11 Norm= 8.49D-01 Max= 7.05D-01 + Root I= 12 Norm= 8.49D-01 Max= 7.89D-01 + Root I= 13 Norm= 1.06D+00 Max= 9.50D-01 + Root I= 14 Norm= 1.06D+00 Max= 8.48D-01 + New vectors created: 14 + + Right Eigenvector. + + Vector Nr. 67 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 68 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 69 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 70 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 71 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 72 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 73 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 74 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 75 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 76 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 77 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 78 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 79 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 80 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 80, NOld= 66, NNew= 14 + Right eigenvalues (eV) at iteration 6 + Root 1 = 13.165893834120 + Root 2 = 15.491054511123 + Root 3 = 19.597758907754 + Root 4 = 19.597758907754 + Root 5 = 21.986667232150 + Root 6 = 26.114916575988 + Root 7 = 26.940684264605 + Root 8 = 26.940684264605 + Root 9 = 30.002788970569 + Root 10 = 32.111502188858 + Right complex eigenvalues found among the MSek states: 4 + Norms of the Right Residuals + Root I= 1 Norm= 5.20D-05 Max= 1.08D-05 + Root I= 2 Norm= 5.11D-05 Max= 1.27D-05 + Root I= 3 Norm= 2.77D-05 Max= 5.74D-06 + Root I= 4 Norm= 2.77D-05 Max= 5.85D-06 + Root I= 5 Norm= 8.79D-05 Max= 1.42D-05 + Root I= 6 Norm= 1.27D-03 Max= 1.76D-04 + Root I= 7 Norm= 3.11D-04 Max= 4.21D-05 + Root I= 8 Norm= 3.11D-04 Max= 4.02D-05 + Root I= 9 Norm= 5.88D-03 Max= 1.20D-03 + Root I= 10 Norm= 2.37D-02 Max= 5.99D-03 + Root I= 11 Norm= 7.34D-01 Max= 7.06D-01 + Root I= 12 Norm= 7.34D-01 Max= 6.70D-01 + Root I= 13 Norm= 1.10D+00 Max= 7.17D-01 + Root I= 14 Norm= 1.10D+00 Max= 9.72D-01 + New vectors created: 14 + + Right Eigenvector. + + Vector Nr. 81 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 82 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 83 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 84 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 85 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 86 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 87 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 88 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 89 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 90 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 91 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 92 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 93 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 94 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 94, NOld= 80, NNew= 14 + Right eigenvalues (eV) at iteration 7 + Root 1 = 13.165893600486 + Root 2 = 15.491054316197 + Root 3 = 19.597758822765 + Root 4 = 19.597758822765 + Root 5 = 21.986666995839 + Root 6 = 26.114914467622 + Root 7 = 26.940687379440 + Root 8 = 26.940687379440 + Root 9 = 30.002454376997 + Root 10 = 32.108098003110 + Norms of the Right Residuals + Root I= 1 Norm= 6.07D-06 Max= 1.12D-06 + Root I= 2 Norm= 5.26D-06 Max= 8.95D-07 + Root I= 3 Norm= 3.39D-06 Max= 5.24D-07 + Root I= 4 Norm= 3.40D-06 Max= 5.10D-07 + Root I= 5 Norm= 9.82D-06 Max= 1.87D-06 + Root I= 6 Norm= 1.67D-04 Max= 2.55D-05 + Root I= 7 Norm= 3.60D-05 Max= 5.45D-06 + Root I= 8 Norm= 3.60D-05 Max= 5.78D-06 + Root I= 9 Norm= 7.68D-04 Max= 1.28D-04 + Root I= 10 Norm= 3.33D-03 Max= 6.09D-04 + New vectors created: 7 + + Right Eigenvector. + + Vector Nr. 95 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 96 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 97 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 98 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 99 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 100 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 101 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 101, NOld= 94, NNew= 7 + Right eigenvalues (eV) at iteration 8 + Root 1 = 13.165893584472 + Root 2 = 15.491054342730 + Root 3 = 19.597758839767 + Root 4 = 19.597758839819 + Root 5 = 21.986667042297 + Root 6 = 26.114924734381 + Root 7 = 26.940687130922 + Root 8 = 26.940687130922 + Root 9 = 30.002503475099 + Root 10 = 32.108772517643 + Norms of the Right Residuals + Root I= 1 Norm= 5.98D-06 Max= 1.12D-06 + Root I= 2 Norm= 2.88D-06 Max= 4.71D-07 + Root I= 3 Norm= 3.87D-07 Max= 4.11D-08 + Root I= 4 Norm= 3.74D-07 Max= 4.02D-08 + Root I= 5 Norm= 8.78D-06 Max= 1.87D-06 + Root I= 6 Norm= 2.97D-05 Max= 4.71D-06 + Root I= 7 Norm= 5.55D-06 Max= 9.25D-07 + Root I= 8 Norm= 5.56D-06 Max= 9.58D-07 + Root I= 9 Norm= 1.25D-04 Max= 2.16D-05 + Root I= 10 Norm= 5.66D-04 Max= 1.37D-04 + New vectors created: 7 + + Right Eigenvector. + + Vector Nr. 102 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 103 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 104 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 105 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 106 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 107 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 108 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 108, NOld= 101, NNew= 7 + Right eigenvalues (eV) at iteration 9 + Root 1 = 13.165893564913 + Root 2 = 15.491054349860 + Root 3 = 19.597758834460 + Root 4 = 19.597758834460 + Root 5 = 21.986667053698 + Root 6 = 26.114925359568 + Root 7 = 26.940687068991 + Root 8 = 26.940687068991 + Root 9 = 30.002506608329 + Root 10 = 32.109188157964 + Norms of the Right Residuals + Root I= 1 Norm= 5.71D-06 Max= 1.10D-06 + Root I= 2 Norm= 2.86D-06 Max= 4.76D-07 + Root I= 3 Norm= 2.78D-07 Max= 3.66D-08 + Root I= 4 Norm= 2.37D-07 Max= 3.05D-08 + Root I= 5 Norm= 8.81D-06 Max= 1.88D-06 + Root I= 6 Norm= 5.08D-06 Max= 9.41D-07 + Root I= 7 Norm= 8.47D-07 Max= 1.56D-07 + Root I= 8 Norm= 8.50D-07 Max= 1.24D-07 + Root I= 9 Norm= 1.95D-05 Max= 3.33D-06 + Root I= 10 Norm= 1.51D-04 Max= 2.31D-05 + New vectors created: 6 + + Right Eigenvector. + + Vector Nr. 109 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 110 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 111 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 112 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 113 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 114 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 114, NOld= 108, NNew= 6 + Right eigenvalues (eV) at iteration 10 + Root 1 = 13.165893555252 + Root 2 = 15.491054351385 + Root 3 = 19.597758833771 + Root 4 = 19.597758834121 + Root 5 = 21.986667033555 + Root 6 = 26.114925376274 + Root 7 = 26.940687077269 + Root 8 = 26.940687077644 + Root 9 = 30.002506918088 + Root 10 = 32.109242123884 + Norms of the Right Residuals + Root I= 1 Norm= 5.75D-06 Max= 1.13D-06 + Root I= 2 Norm= 2.88D-06 Max= 4.66D-07 + Root I= 3 Norm= 1.43D-07 Max= 1.93D-08 + Root I= 4 Norm= 1.84D-07 Max= 2.82D-08 + Root I= 5 Norm= 8.78D-06 Max= 1.92D-06 + Root I= 6 Norm= 2.11D-06 Max= 3.57D-07 + Root I= 7 Norm= 2.64D-07 Max= 4.71D-08 + Root I= 8 Norm= 2.21D-07 Max= 3.43D-08 + Root I= 9 Norm= 2.93D-06 Max= 6.32D-07 + Root I= 10 Norm= 2.32D-05 Max= 3.14D-06 + New vectors created: 4 + + Right Eigenvector. + + Vector Nr. 115 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 116 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 117 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 118 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 118, NOld= 114, NNew= 4 + Right eigenvalues (eV) at iteration 11 + Root 1 = 13.165893541492 + Root 2 = 15.491054351386 + Root 3 = 19.597758833699 + Root 4 = 19.597758833816 + Root 5 = 21.986667039240 + Root 6 = 26.114925376273 + Root 7 = 26.940687078975 + Root 8 = 26.940687079305 + Root 9 = 30.002506918088 + Root 10 = 32.109243717584 + Norms of the Right Residuals + Root I= 1 Norm= 5.50D-06 Max= 1.11D-06 + Root I= 2 Norm= 2.88D-06 Max= 4.66D-07 + Root I= 3 Norm= 1.63D-07 Max= 2.39D-08 + Root I= 4 Norm= 1.59D-07 Max= 3.01D-08 + Root I= 5 Norm= 8.76D-06 Max= 1.90D-06 + Root I= 6 Norm= 2.11D-06 Max= 3.57D-07 + Root I= 7 Norm= 2.01D-07 Max= 2.59D-08 + Root I= 8 Norm= 2.14D-07 Max= 3.38D-08 + Root I= 9 Norm= 2.93D-06 Max= 6.32D-07 + Root I= 10 Norm= 3.62D-06 Max= 8.93D-07 + New vectors created: 2 + + Right Eigenvector. + + Vector Nr. 119 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 120 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 120, NOld= 118, NNew= 2 + Right eigenvalues (eV) at iteration 12 + Root 1 = 13.165893541492 + Root 2 = 15.491054351385 + Root 3 = 19.597758833779 + Root 4 = 19.597758833811 + Root 5 = 21.986667039239 + Root 6 = 26.114925376274 + Root 7 = 26.940687079047 + Root 8 = 26.940687079300 + Root 9 = 30.002506918088 + Root 10 = 32.109243717584 + Norms of the Right Residuals + Root I= 1 Norm= 5.50D-06 Max= 1.11D-06 + Root I= 2 Norm= 2.88D-06 Max= 4.66D-07 + Root I= 3 Norm= 1.97D-07 Max= 2.96D-08 + Root I= 4 Norm= 1.97D-07 Max= 3.38D-08 + Root I= 5 Norm= 8.76D-06 Max= 1.90D-06 + Root I= 6 Norm= 2.11D-06 Max= 3.57D-07 + Root I= 7 Norm= 2.00D-07 Max= 2.82D-08 + Root I= 8 Norm= 2.18D-07 Max= 3.54D-08 + Root I= 9 Norm= 2.93D-06 Max= 6.32D-07 + Root I= 10 Norm= 3.62D-06 Max= 8.93D-07 + New vectors created: 3 + + Right Eigenvector. + + Vector Nr. 121 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 122 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 123 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 123, NOld= 120, NNew= 3 + Right eigenvalues (eV) at iteration 13 + Root 1 = 13.165893541492 + Root 2 = 15.491054351386 + Root 3 = 19.597758833701 + Root 4 = 19.597758833800 + Root 5 = 21.986667039239 + Root 6 = 26.114925376274 + Root 7 = 26.940687079053 + Root 8 = 26.940687079473 + Root 9 = 30.002506918088 + Root 10 = 32.109243717584 + Norms of the Right Residuals + Root I= 1 Norm= 5.50D-06 Max= 1.11D-06 + Root I= 2 Norm= 2.88D-06 Max= 4.66D-07 + Root I= 3 Norm= 1.47D-07 Max= 2.38D-08 + Root I= 4 Norm= 1.36D-07 Max= 2.44D-08 + Root I= 5 Norm= 8.76D-06 Max= 1.90D-06 + Root I= 6 Norm= 2.11D-06 Max= 3.57D-07 + Root I= 7 Norm= 2.04D-07 Max= 2.69D-08 + Root I= 8 Norm= 2.11D-07 Max= 3.67D-08 + Root I= 9 Norm= 2.93D-06 Max= 6.32D-07 + Root I= 10 Norm= 3.62D-06 Max= 8.93D-07 + New vectors created: 2 + + Right Eigenvector. + + Vector Nr. 124 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 125 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 125, NOld= 123, NNew= 2 + Right eigenvalues (eV) at iteration 14 + Root 1 = 13.165893541492 + Root 2 = 15.491054351385 + Root 3 = 19.597758833701 + Root 4 = 19.597758833800 + Root 5 = 21.986667039239 + Root 6 = 26.114925376274 + Root 7 = 26.940687079382 + Root 8 = 26.940687079382 + Root 9 = 30.002506918088 + Root 10 = 32.109243717584 + Norms of the Right Residuals + Root I= 1 Norm= 5.50D-06 Max= 1.11D-06 + Root I= 2 Norm= 2.88D-06 Max= 4.66D-07 + Root I= 3 Norm= 1.47D-07 Max= 2.38D-08 + Root I= 4 Norm= 1.36D-07 Max= 2.44D-08 + Root I= 5 Norm= 8.76D-06 Max= 1.90D-06 + Root I= 6 Norm= 2.11D-06 Max= 3.57D-07 + Root I= 7 Norm= 2.33D-07 Max= 4.02D-08 + Root I= 8 Norm= 1.93D-07 Max= 3.69D-08 + Root I= 9 Norm= 2.93D-06 Max= 6.32D-07 + Root I= 10 Norm= 3.62D-06 Max= 8.93D-07 + New vectors created: 2 + + Right Eigenvector. + + Vector Nr. 126 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 127 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 127, NOld= 125, NNew= 2 + Right eigenvalues (eV) at iteration 15 + Root 1 = 13.165893541492 + Root 2 = 15.491054351385 + Root 3 = 19.597758833701 + Root 4 = 19.597758833800 + Root 5 = 21.986667039240 + Root 6 = 26.114925376273 + Root 7 = 26.940687079388 + Root 8 = 26.940687079388 + Root 9 = 30.002506918088 + Root 10 = 32.109243717584 + Norms of the Right Residuals + Root I= 1 Norm= 5.50D-06 Max= 1.11D-06 + Root I= 2 Norm= 2.88D-06 Max= 4.66D-07 + Root I= 3 Norm= 1.47D-07 Max= 2.38D-08 + Root I= 4 Norm= 1.36D-07 Max= 2.44D-08 + Root I= 5 Norm= 8.76D-06 Max= 1.90D-06 + Root I= 6 Norm= 2.11D-06 Max= 3.57D-07 + Root I= 7 Norm= 2.16D-07 Max= 3.12D-08 + Root I= 8 Norm= 2.18D-07 Max= 3.67D-08 + Root I= 9 Norm= 2.93D-06 Max= 6.32D-07 + Root I= 10 Norm= 3.62D-06 Max= 8.93D-07 + New vectors created: 2 + + Right Eigenvector. + + Vector Nr. 128 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 129 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 129, NOld= 127, NNew= 2 + Right eigenvalues (eV) at iteration 16 + Root 1 = 13.165893541492 + Root 2 = 15.491054351385 + Root 3 = 19.597758833701 + Root 4 = 19.597758833800 + Root 5 = 21.986667039239 + Root 6 = 26.114925376274 + Root 7 = 26.940687079324 + Root 8 = 26.940687079500 + Root 9 = 30.002506918088 + Root 10 = 32.109243717584 + Norms of the Right Residuals + Root I= 1 Norm= 5.50D-06 Max= 1.11D-06 + Root I= 2 Norm= 2.88D-06 Max= 4.66D-07 + Root I= 3 Norm= 1.47D-07 Max= 2.38D-08 + Root I= 4 Norm= 1.36D-07 Max= 2.44D-08 + Root I= 5 Norm= 8.76D-06 Max= 1.90D-06 + Root I= 6 Norm= 2.11D-06 Max= 3.57D-07 + Root I= 7 Norm= 1.91D-07 Max= 2.95D-08 + Root I= 8 Norm= 1.41D-07 Max= 2.61D-08 + Root I= 9 Norm= 2.93D-06 Max= 6.32D-07 + Root I= 10 Norm= 3.62D-06 Max= 8.93D-07 + New vectors created: 1 + + Right Eigenvector. + + Vector Nr. 130 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 130, NOld= 129, NNew= 1 + Right eigenvalues (eV) at iteration 17 + Root 1 = 13.165893541492 + Root 2 = 15.491054351385 + Root 3 = 19.597758833701 + Root 4 = 19.597758833800 + Root 5 = 21.986667039239 + Root 6 = 26.114925376274 + Root 7 = 26.940687079371 + Root 8 = 26.940687079505 + Root 9 = 30.002506918088 + Root 10 = 32.109243717584 + Norms of the Right Residuals + Root I= 1 Norm= 5.50D-06 Max= 1.11D-06 + Root I= 2 Norm= 2.88D-06 Max= 4.66D-07 + Root I= 3 Norm= 1.47D-07 Max= 2.38D-08 + Root I= 4 Norm= 1.36D-07 Max= 2.44D-08 + Root I= 5 Norm= 8.76D-06 Max= 1.90D-06 + Root I= 6 Norm= 2.11D-06 Max= 3.57D-07 + Root I= 7 Norm= 1.86D-07 Max= 3.03D-08 + Root I= 8 Norm= 1.40D-07 Max= 2.50D-08 + Root I= 9 Norm= 2.93D-06 Max= 6.32D-07 + Root I= 10 Norm= 3.62D-06 Max= 8.93D-07 + New vectors created: 0 + Final Eigenvalues for Irrep 1: + Root Hartree eV nm + 1 0.483837705903 13.165893541492 94.170735279962 + 2 0.569285797106 15.491054351385 80.035990275196 + 3 0.720204416438 19.597758833701 63.264472531824 + 4 0.720204416441 19.597758833800 63.264472531505 + 5 0.807995181427 21.986667039239 56.390624063541 + 6 0.959705890379 26.114925376274 47.476370602477 + 7 0.990052075907 26.940687079371 46.021167603010 + 8 0.990052075912 26.940687079505 46.021167602783 + 9 1.102571889468 30.002506918088 41.324609266985 + 10 1.179993045639 32.109243717584 38.613238179168 + + ============================================== + + EOM-CCSD transition properties + + ============================================== + + Excitation energies and oscillator strengths: + + ---------------------------------------------- + Excited State 1: Singlet-A 13.1659 eV 94.17 nm f=? + Right Eigenvector + Alpha Singles Amplitudes + I SymI A SymA Value + 1 1 2 1 -0.688905 + Beta Singles Amplitudes + I SymI A SymA Value + 1 1 2 1 -0.688905 + + ---------------------------------------------- + Excited State 2: Singlet-A 15.4911 eV 80.04 nm f=? + Right Eigenvector + Alpha Singles Amplitudes + I SymI A SymA Value + 1 1 3 1 -0.691665 + Beta Singles Amplitudes + I SymI A SymA Value + 1 1 3 1 -0.691665 + Alpha-Beta Doubles Amplitudes + I SymI J SymJ A SymA B SymB Value + 1 1 1 1 3 1 3 1 -0.170124 + + ---------------------------------------------- + Excited State 3: Singlet-A 19.5978 eV 63.26 nm f=? + Right Eigenvector + Alpha Singles Amplitudes + I SymI A SymA Value + 1 1 4 1 -0.668036 + 1 1 5 1 -0.188791 + Beta Singles Amplitudes + I SymI A SymA Value + 1 1 4 1 -0.668036 + 1 1 5 1 -0.188791 + + ---------------------------------------------- + Excited State 4: Singlet-A 19.5978 eV 63.26 nm f=? + Right Eigenvector + Alpha Singles Amplitudes + I SymI A SymA Value + 1 1 4 1 -0.185848 + 1 1 5 1 0.668860 + Beta Singles Amplitudes + I SymI A SymA Value + 1 1 4 1 -0.185848 + 1 1 5 1 0.668860 + + ---------------------------------------------- + Excited State 5: Singlet-A 21.9867 eV 56.39 nm f=? + Right Eigenvector + Alpha Singles Amplitudes + I SymI A SymA Value + 1 1 6 1 0.691485 + Beta Singles Amplitudes + I SymI A SymA Value + 1 1 6 1 0.691485 + + ---------------------------------------------- + Excited State 6: Singlet-A 26.1149 eV 47.48 nm f=? + Right Eigenvector + Alpha Singles Amplitudes + I SymI A SymA Value + 1 1 7 1 0.573777 + Beta Singles Amplitudes + I SymI A SymA Value + 1 1 7 1 0.573777 + Alpha-Beta Doubles Amplitudes + I SymI J SymJ A SymA B SymB Value + 1 1 1 1 2 1 2 1 -0.389583 + 1 1 1 1 2 1 6 1 0.253845 + 1 1 1 1 6 1 2 1 0.253845 + 1 1 1 1 6 1 6 1 -0.135806 + + ---------------------------------------------- + Excited State 7: Singlet-A 26.9407 eV 46.02 nm f=? + Right Eigenvector + Alpha Singles Amplitudes + I SymI A SymA Value + 1 1 9 1 0.667764 + Beta Singles Amplitudes + I SymI A SymA Value + 1 1 9 1 0.667764 + Alpha-Beta Doubles Amplitudes + I SymI J SymJ A SymA B SymB Value + 1 1 1 1 2 1 5 1 -0.154229 + 1 1 1 1 5 1 2 1 -0.154229 + 1 1 1 1 5 1 6 1 0.123524 + 1 1 1 1 6 1 5 1 0.123524 + + ---------------------------------------------- + Excited State 8: Singlet-A 26.9407 eV 46.02 nm f=? + Right Eigenvector + Alpha Singles Amplitudes + I SymI A SymA Value + 1 1 8 1 -0.627608 + 1 1 9 1 0.229741 + Beta Singles Amplitudes + I SymI A SymA Value + 1 1 8 1 -0.627608 + 1 1 9 1 0.229741 + Alpha-Beta Doubles Amplitudes + I SymI J SymJ A SymA B SymB Value + 1 1 1 1 2 1 4 1 0.144335 + 1 1 1 1 4 1 2 1 0.144335 + 1 1 1 1 4 1 6 1 -0.115600 + 1 1 1 1 6 1 4 1 -0.115600 + + ---------------------------------------------- + Excited State 9: Singlet-A 30.0025 eV 41.32 nm f=? + Right Eigenvector + Alpha Singles Amplitudes + I SymI A SymA Value + 1 1 7 1 0.373558 + Beta Singles Amplitudes + I SymI A SymA Value + 1 1 7 1 0.373558 + Alpha-Beta Doubles Amplitudes + I SymI J SymJ A SymA B SymB Value + 1 1 1 1 2 1 2 1 0.670300 + 1 1 1 1 2 1 6 1 -0.323959 + 1 1 1 1 6 1 2 1 -0.323959 + + ---------------------------------------------- + Excited State 10: Singlet-A 32.1092 eV 38.61 nm f=? + Right Eigenvector + Alpha Singles Amplitudes + I SymI A SymA Value + 1 1 12 1 0.122766 + Beta Singles Amplitudes + I SymI A SymA Value + 1 1 12 1 0.122766 + Alpha-Beta Doubles Amplitudes + I SymI J SymJ A SymA B SymB Value + 1 1 1 1 2 1 3 1 0.511499 + 1 1 1 1 3 1 2 1 0.511499 + 1 1 1 1 3 1 6 1 -0.425801 + 1 1 1 1 3 1 12 1 -0.106440 + 1 1 1 1 6 1 3 1 -0.425801 + 1 1 1 1 12 1 3 1 -0.106440 + Total Energy, E(EOM-CCSD) = 0.619607416024E-02 + SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=2 NState= 10 LETran= 350. + Discarding MO integrals. + Leave Link 913 at Fri Dec 4 12:18:43 2020, MaxMem= 33554432 cpu: 8.7 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l108.exe) + Variable Step Value + -------- ---- ----------- + 1 6 1.511781 + Leave Link 108 at Fri Dec 4 12:18:43 2020, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe) + --------------------------------------------------------------------------------------------------- + Z-MATRIX (ANGSTROMS AND DEGREES) + CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J + --------------------------------------------------------------------------------------------------- + 1 1 H + 2 2 H 1 0.800000( 1) + --------------------------------------------------------------------------------------------------- + Z-Matrix orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 0.000000 0.000000 0.800000 + --------------------------------------------------------------------- + Symmetry turned off by external request. + Stoichiometry H2 + Framework group D*H[C*(H.H)] + Deg. of freedom 1 + Full point group D*H NOp 8 + Rotational constants (GHZ): 0.0000000 1567.0471884 1567.0471884 + Leave Link 202 at Fri Dec 4 12:18:43 2020, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) + Standard basis: CC-pVQZ (6D, 10F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + 70 basis functions, 74 primitive gaussians, 70 cartesian basis functions + 1 alpha electrons 1 beta electrons + nuclear repulsion energy 0.6614715107 Hartrees. + IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 + IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 + NAtoms= 2 NActive= 2 NUniq= 2 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 1 integral format. + Two-electron integral symmetry is turned off. + Leave Link 301 at Fri Dec 4 12:18:43 2020, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + NBasis= 70 RedAO= T EigKep= 4.57D-05 NBF= 70 + NBsUse= 70 1.00D-06 EigRej= -1.00D+00 NBFU= 70 + Leave Link 302 at Fri Dec 4 12:18:43 2020, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l308.exe) + Leave Link 308 at Fri Dec 4 12:18:43 2020, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Fri Dec 4 12:18:43 2020, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) + Initial guess from the checkpoint file: "./Gau-33080.chk" + B after Tr= 0.000000 0.000000 0.047243 + Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. + Guess basis will be translated and rotated to current coordinates. + JPrj=2 DoOrth=T DoCkMO=T. + Generating alternative initial guess. + ExpMin= 8.99D-02 ExpMax= 8.26D+01 ExpMxC= 8.26D+01 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 + Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Harris En= -1.18395049349821 + Leave Link 401 at Fri Dec 4 12:18:44 2020, MaxMem= 33554432 cpu: 0.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe) + Closed shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + Two-electron integral symmetry not used. + Keep R1 ints in memory in canonical form, NReq=5071947. + IVT= 34094 IEndB= 34094 NGot= 33554432 MDV= 30431484 + LenX= 30431484 LenY= 30426143 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 2485 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + + Cycle 1 Pass 1 IDiag 1: + E= -1.13034952018721 + DIIS: error= 6.87D-03 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -1.13034952018721 IErMin= 1 ErrMin= 6.87D-03 + ErrMax= 6.87D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.07D-04 BMatP= 5.07D-04 + IDIUse=3 WtCom= 9.31D-01 WtEn= 6.87D-02 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 2.893 Goal= None Shift= 0.000 + GapD= 2.893 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. + RMSDP=1.09D-04 MaxDP=1.82D-03 OVMax= 1.10D-02 + + Cycle 2 Pass 1 IDiag 1: + E= -1.13074964858914 Delta-E= -0.000400128402 Rises=F Damp=F + DIIS: error= 9.41D-04 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -1.13074964858914 IErMin= 2 ErrMin= 9.41D-04 + ErrMax= 9.41D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.50D-06 BMatP= 5.07D-04 + IDIUse=3 WtCom= 9.91D-01 WtEn= 9.41D-03 + Coeff-Com: -0.938D-01 0.109D+01 + Coeff-En: 0.000D+00 0.100D+01 + Coeff: -0.929D-01 0.109D+01 + Gap= 0.714 Goal= None Shift= 0.000 + RMSDP=2.48D-05 MaxDP=3.66D-04 DE=-4.00D-04 OVMax= 2.07D-03 + + Cycle 3 Pass 1 IDiag 1: + E= -1.13075886006132 Delta-E= -0.000009211472 Rises=F Damp=F + DIIS: error= 7.07D-05 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -1.13075886006132 IErMin= 3 ErrMin= 7.07D-05 + ErrMax= 7.07D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.44D-08 BMatP= 5.50D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.164D-01-0.210D+00 0.119D+01 + Coeff: 0.164D-01-0.210D+00 0.119D+01 + Gap= 0.714 Goal= None Shift= 0.000 + RMSDP=5.20D-06 MaxDP=1.06D-04 DE=-9.21D-06 OVMax= 3.13D-04 + + Cycle 4 Pass 1 IDiag 1: + E= -1.13075901687237 Delta-E= -0.000000156811 Rises=F Damp=F + DIIS: error= 6.82D-06 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -1.13075901687237 IErMin= 4 ErrMin= 6.82D-06 + ErrMax= 6.82D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.40D-10 BMatP= 6.44D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.228D-02 0.319D-01-0.231D+00 0.120D+01 + Coeff: -0.228D-02 0.319D-01-0.231D+00 0.120D+01 + Gap= 0.714 Goal= None Shift= 0.000 + RMSDP=9.35D-07 MaxDP=2.53D-05 DE=-1.57D-07 OVMax= 3.21D-05 + + Cycle 5 Pass 1 IDiag 1: + E= -1.13075901840778 Delta-E= -0.000000001535 Rises=F Damp=F + DIIS: error= 4.04D-07 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -1.13075901840778 IErMin= 5 ErrMin= 4.04D-07 + ErrMax= 4.04D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.79D-12 BMatP= 6.40D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.184D-03-0.269D-02 0.215D-01-0.150D+00 0.113D+01 + Coeff: 0.184D-03-0.269D-02 0.215D-01-0.150D+00 0.113D+01 + Gap= 0.714 Goal= None Shift= 0.000 + RMSDP=7.95D-08 MaxDP=2.29D-06 DE=-1.54D-09 OVMax= 1.63D-06 + + Cycle 6 Pass 1 IDiag 1: + E= -1.13075901841194 Delta-E= -0.000000000004 Rises=F Damp=F + DIIS: error= 2.03D-08 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -1.13075901841194 IErMin= 6 ErrMin= 2.03D-08 + ErrMax= 2.03D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.85D-15 BMatP= 1.79D-12 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.118D-04 0.173D-03-0.142D-02 0.105D-01-0.108D+00 0.110D+01 + Coeff: -0.118D-04 0.173D-03-0.142D-02 0.105D-01-0.108D+00 0.110D+01 + Gap= 0.714 Goal= None Shift= 0.000 + RMSDP=3.28D-09 MaxDP=9.40D-08 DE=-4.16D-12 OVMax= 5.47D-08 + + SCF Done: E(RHF) = -1.13075901841 A.U. after 6 cycles + NFock= 6 Conv=0.33D-08 -V/T= 2.0584 + KE= 1.068394692642D+00 PE=-3.498738516147D+00 EE= 6.381132943561D-01 + Leave Link 502 at Fri Dec 4 12:18:46 2020, MaxMem= 33554432 cpu: 0.3 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) + Range of M.O.s used for correlation: 1 70 + NBasis= 70 NAE= 1 NBE= 1 NFC= 0 NFV= 0 + NROrb= 70 NOA= 1 NOB= 1 NVA= 69 NVB= 69 + + **** Warning!!: The largest alpha MO coefficient is 0.81823640D+02 + + Leave Link 801 at Fri Dec 4 12:18:46 2020, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l914.exe) + RHF ground state + Change in basis so generating new CIS guesses. + MDV= 33554432 DFT=F DoStab=F Mixed=F DoRPA=F DoScal=F NonHer=F + Keep R1, R2, and R3 ints in memory in canonical form, NReq=11207707. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 2485 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Making orbital integer symmetry assigments: + 40 initial guesses have been made. + Convergence on wavefunction: 0.001000000000000 + Davidson Disk Diagonalization: ConvIn= 1.00D-03 SkipCon=T Conv= 1.00D-03. + Max sub-space: 200 roots to seek: 40 dimension of matrix: 138 + Iteration 1 Dimension 40 NMult 0 NNew 40 + CISAX will form 40 AO SS matrices at one time. + NMat= 40 NSing= 40 JSym2X= 0. + New state 3 was old state 4 + New state 4 was old state 3 + Excitation Energies [eV] at current iteration: + Root 1 : 12.800469635863870 + Root 2 : 15.311545596447550 + Root 3 : 19.421116246111160 + Root 4 : 19.421116246111330 + Root 5 : 21.361789026488910 + Root 6 : 26.885479805783640 + Root 7 : 27.054848322250370 + Root 8 : 27.054848322250590 + Root 9 : 35.537280479223560 + Root 10 : 35.905452506413570 + Root 11 : 42.301031481585350 + Root 12 : 50.990614758158900 + Root 13 : 50.990614758158920 + Root 14 : 55.733458755723060 + Root 15 : 55.733458755723330 + Root 16 : 60.047421297193860 + Root 17 : 63.564939959183120 + Root 18 : 63.564939959185470 + Root 19 : 70.439125207782740 + Root 20 : 70.439125207782780 + Root 21 : 72.092214257296290 + Root 22 : 72.092214257296310 + Root 23 : 74.938999239412950 + Root 24 : 83.107329341317550 + Root 25 : 91.604198414903920 + Root 26 : 91.604198414910610 + Root 27 : 91.986820411475180 + Root 28 : 96.313279998449690 + Root 29 : 118.551965575547600 + Root 30 : 118.551965575549300 + Root 31 : 123.436566821529400 + Root 32 : 134.001248398477900 + Root 33 : 134.001248398492800 + Root 34 : 137.755007476786800 + Root 35 : 155.711953796300900 + Root 36 : 155.711953796301600 + Root 37 : 165.247580606676900 + Root 38 : 165.247580606677100 + Root 39 : 181.518404138425600 + Root 40 : 181.518404138426500 + Iteration 2 Dimension 67 NMult 40 NNew 27 + CISAX will form 27 AO SS matrices at one time. + NMat= 27 NSing= 27 JSym2X= 0. + Root 1 has converged. + Root 2 has converged. + Root 3 not converged, maximum delta is 0.320509076762970 + Root 4 not converged, maximum delta is 0.320509076762970 + Root 5 has converged. + Root 6 has converged. + Root 7 not converged, maximum delta is 0.186527493896048 + Root 8 not converged, maximum delta is 0.186527493896048 + Root 9 not converged, maximum delta is 0.001027868549153 + Root 10 has converged. + Excitation Energies [eV] at current iteration: + Root 1 : 12.800437837921000 Change is -0.000031797942872 + Root 2 : 15.311395021017260 Change is -0.000150575430291 + Root 3 : 19.421016350801760 Change is -0.000099895309394 + Root 4 : 19.421016350801770 Change is -0.000099895309557 + Root 5 : 21.361642799827830 Change is -0.000146226661078 + Root 6 : 26.885437818197460 Change is -0.000041987586186 + Root 7 : 27.054831114502710 Change is -0.000017207747659 + Root 8 : 27.054831114502870 Change is -0.000017207747720 + Root 9 : 35.536684715435470 Change is -0.000595763788090 + Root 10 : 35.905436611155910 Change is -0.000015895257664 + Root 11 : 42.300623451808700 Change is -0.000408029776647 + Root 12 : 50.989690369045180 Change is -0.000924389113741 + Root 13 : 50.989690369045490 Change is -0.000924389113409 + Root 14 : 55.732926127020680 Change is -0.000532628702388 + Root 15 : 55.732926127020770 Change is -0.000532628702557 + Root 16 : 60.046858650128050 Change is -0.000562647065814 + Root 17 : 63.564701516126470 Change is -0.000238443056655 + Root 18 : 63.564701516128490 Change is -0.000238443056982 + Root 19 : 70.438007284260080 Change is -0.001117923522658 + Root 20 : 70.438007284260170 Change is -0.001117923522622 + Root 21 : 72.091761928732580 Change is -0.000452328563707 + Root 22 : 72.091761928732690 Change is -0.000452328563610 + Root 23 : 74.938655292858900 Change is -0.000343946554043 + Root 24 : 83.104525234408070 Change is -0.002804106909486 + Root 25 : 91.603684424135310 Change is -0.000513990768605 + Root 26 : 91.603684424142070 Change is -0.000513990768545 + Root 27 : 91.984745834846660 Change is -0.002074576628515 + Root 28 : 96.311747927110120 Change is -0.001532071339562 + Root 29 : 118.548587985879900 Change is -0.003377589667772 + Root 30 : 118.548587985881600 Change is -0.003377589667748 + Root 31 : 123.432487978282500 Change is -0.004078843246883 + Root 32 : 133.999189903108700 Change is -0.002058495369155 + Root 33 : 133.999189903123600 Change is -0.002058495369276 + Root 34 : 137.752722874659400 Change is -0.002284602127397 + Root 35 : 155.711953796300900 Change is -0.000000000000024 + Root 36 : 155.711953796301800 Change is 0.000000000000193 + Root 37 : 165.246755760397800 Change is -0.000824846279182 + Root 38 : 165.246755760397900 Change is -0.000824846279278 + Root 39 : 181.518404138425800 Change is 0.000000000000193 + Root 40 : 181.518404138426400 Change is -0.000000000000073 + Convergence achieved on expansion vectors. + *********************************************************************** + Excited states from singles matrix: + *********************************************************************** + + 1PDM for each excited state written to RWF 633 + Ground to excited state transition densities written to RWF 633 + Ground to excited state transition electric dipole moments (Au): + state X Y Z Dip. S. Osc. + 1 0.0000 0.0000 1.2977 1.6840 0.5281 + 2 0.0000 0.0000 0.0000 0.0000 0.0000 + 3 0.3721 -1.1628 0.0000 1.4906 0.7092 + 4 1.1628 0.3721 0.0000 1.4906 0.7092 + 5 0.0000 0.0000 -0.7069 0.4996 0.2615 + 6 0.0000 0.0000 0.0000 0.0000 0.0000 + 7 0.0000 0.0000 0.0000 0.0000 0.0000 + 8 0.0000 0.0000 0.0000 0.0000 0.0000 + 9 0.0000 0.0000 0.0000 0.0000 0.0000 + 10 0.0000 0.0000 0.0182 0.0003 0.0003 + Ground to excited state transition velocity dipole moments (Au): + state X Y Z Dip. S. Osc. + 1 0.0000 0.0000 -0.5069 0.2570 0.3642 + 2 0.0000 0.0000 0.0000 0.0000 0.0000 + 3 -0.2179 0.6809 0.0000 0.5111 0.4774 + 4 -0.6809 -0.2179 0.0000 0.5111 0.4774 + 5 0.0000 0.0000 0.4315 0.1862 0.1581 + 6 0.0000 0.0000 0.0000 0.0000 0.0000 + 7 0.0000 0.0000 0.0000 0.0000 0.0000 + 8 0.0000 0.0000 0.0000 0.0000 0.0000 + 9 0.0000 0.0000 0.0000 0.0000 0.0000 + 10 0.0000 0.0000 -0.0020 0.0000 0.0000 + Ground to excited state transition magnetic dipole moments (Au): + state X Y Z + 1 0.0000 0.0000 0.0000 + 2 0.0000 0.0000 0.0000 + 3 -0.5147 -0.1647 0.0000 + 4 0.1647 -0.5147 0.0000 + 5 0.0000 0.0000 0.0000 + 6 0.0000 0.0000 0.0000 + 7 -0.1785 0.0162 0.0000 + 8 0.0162 0.1785 0.0000 + 9 0.0000 0.0000 0.0000 + 10 0.0000 0.0000 0.0000 + Ground to excited state transition velocity quadrupole moments (Au): + state XX YY ZZ XY XZ YZ + 1 0.0000 0.0000 -0.7664 0.0000 0.0000 0.0000 + 2 -0.7063 -0.7063 -0.6286 0.0000 0.0000 0.0000 + 3 0.0000 0.0000 0.0000 0.0000 -0.1647 0.5147 + 4 0.0000 0.0000 0.0000 0.0000 -0.5147 -0.1647 + 5 0.0000 0.0000 0.6523 0.0000 0.0000 0.0000 + 6 -0.4149 -0.4149 1.5960 0.0000 0.0000 0.0000 + 7 0.0000 0.0000 0.0000 0.0000 0.1074 1.1867 + 8 0.0000 0.0000 0.0000 0.0000 1.1867 -0.1074 + 9 0.6223 0.6223 -0.0172 0.0000 0.0000 0.0000 + 10 0.0000 0.0000 -0.0031 0.0000 0.0000 0.0000 + <0|del|b> * + <0|del|b> * + Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss) + state XX YY ZZ R(velocity) E-M Angle + 1 0.0000 0.0000 0.0000 0.0000 90.00 + 2 0.0000 0.0000 0.0000 0.0000 90.00 + 3 0.0000 0.0000 0.0000 0.0000 90.00 + 4 0.0000 0.0000 0.0000 0.0000 90.00 + 5 0.0000 0.0000 0.0000 0.0000 90.00 + 6 0.0000 0.0000 0.0000 0.0000 90.00 + 7 0.0000 0.0000 0.0000 0.0000 90.00 + 8 0.0000 0.0000 0.0000 0.0000 90.00 + 9 0.0000 0.0000 0.0000 0.0000 90.00 + 10 0.0000 0.0000 0.0000 0.0000 90.00 + 1/2[<0|r|b>* + (<0|rxdel|b>*)*] + Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss) + state XX YY ZZ R(length) + 1 0.0000 0.0000 0.0000 0.0000 + 2 0.0000 0.0000 0.0000 0.0000 + 3 135.4414 -135.4426 0.0000 -0.0004 + 4 -135.4426 135.4414 0.0000 -0.0004 + 5 0.0000 0.0000 0.0000 0.0000 + 6 0.0000 0.0000 0.0000 0.0000 + 7 0.0000 0.0000 0.0000 0.0000 + 8 0.0000 0.0000 0.0000 0.0000 + 9 0.0000 0.0000 0.0000 0.0000 + 10 0.0000 0.0000 0.0000 0.0000 + 1/2[<0|del|b>* + (<0|r|b>*)*] (Au) + state X Y Z Dip. S. Osc.(frdel) + 1 0.0000 0.0000 -0.6578 0.6578 0.4385 + 2 0.0000 0.0000 0.0000 0.0000 0.0000 + 3 -0.0811 -0.7917 0.0000 0.8728 0.5819 + 4 -0.7917 -0.0811 0.0000 0.8728 0.5819 + 5 0.0000 0.0000 -0.3050 0.3050 0.2033 + 6 0.0000 0.0000 0.0000 0.0000 0.0000 + 7 0.0000 0.0000 0.0000 0.0000 0.0000 + 8 0.0000 0.0000 0.0000 0.0000 0.0000 + 9 0.0000 0.0000 0.0000 0.0000 0.0000 + 10 0.0000 0.0000 0.0000 0.0000 0.0000 + + Excitation energies and oscillator strengths: + + Excited state symmetry could not be determined. + Excited State 1: Singlet-?Sym 12.8004 eV 96.86 nm f=0.5281 =0.000 + 1 -> 2 0.70425 + + Excited state symmetry could not be determined. + Excited State 2: Singlet-?Sym 15.3114 eV 80.98 nm f=0.0000 =0.000 + 1 -> 3 0.70679 + + Excited state symmetry could not be determined. + Excited State 3: Singlet-?Sym 19.4210 eV 63.84 nm f=0.7092 =0.000 + 1 -> 4 -0.61866 + 1 -> 5 0.34219 + + Excited state symmetry could not be determined. + Excited State 4: Singlet-?Sym 19.4210 eV 63.84 nm f=0.7092 =0.000 + 1 -> 4 0.34219 + 1 -> 5 0.61866 + + Excited state symmetry could not be determined. + Excited State 5: Singlet-?Sym 21.3616 eV 58.04 nm f=0.2615 =0.000 + 1 -> 6 0.70387 + + Excited state symmetry could not be determined. + Excited State 6: Singlet-?Sym 26.8854 eV 46.12 nm f=0.0000 =0.000 + 1 -> 7 0.70393 + + Excited state symmetry could not be determined. + Excited State 7: Singlet-?Sym 27.0548 eV 45.83 nm f=0.0000 =0.000 + 1 -> 8 0.67783 + 1 -> 9 -0.19969 + + Excited state symmetry could not be determined. + Excited State 8: Singlet-?Sym 27.0548 eV 45.83 nm f=0.0000 =0.000 + 1 -> 8 0.19969 + 1 -> 9 0.67783 + + Excited state symmetry could not be determined. + Excited State 9: Singlet-?Sym 35.5367 eV 34.89 nm f=0.0000 =0.000 + 1 -> 10 0.70398 + + Excited state symmetry could not be determined. + Excited State 10: Singlet-?Sym 35.9054 eV 34.53 nm f=0.0003 =0.000 + 1 -> 11 0.70638 + This state for optimization and/or second-order correction. + Total Energy, E(CIS) = 0.188741555144 + Copying the excited state density for this state as the 1-particle RhoCI density. + SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 10 LETran= 190. + Leave Link 914 at Fri Dec 4 12:18:48 2020, MaxMem= 33554432 cpu: 0.7 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) + Windowed orbitals will be sorted by symmetry type. + Range of M.O.s used for correlation: 1 70 + NBasis= 70 NAE= 1 NBE= 1 NFC= 0 NFV= 0 + NROrb= 70 NOA= 1 NOB= 1 NVA= 69 NVB= 69 + + **** Warning!!: The largest alpha MO coefficient is 0.81823640D+02 + + Leave Link 801 at Fri Dec 4 12:18:48 2020, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe) + Closed-shell transformation, MDV= 33554432 ITran=4 ISComp=1. + Semi-Direct transformation. + ModeAB= 2 MOrb= 1 LenV= 33275767 + LASXX= 166635 LTotXX= 166635 LenRXX= 166635 + LTotAB= 173881 MaxLAS= 173950 LenRXY= 173950 + NonZer= 333270 LenScr= 917504 LnRSAI= 0 + LnScr1= 0 LExtra= 0 Total= 1258089 + MaxDsk= -1 SrtSym= F ITran= 4 + DoSDTr: NPSUse= 1 + JobTyp=0 Pass 1: I= 1 to 1. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Complete sort for second half transformation. + Second half transformation complete. + Spin components of T(2) and E(2): + alpha-alpha T2 = 0.0000000000D+00 E2= 0.0000000000D+00 + alpha-beta T2 = 0.1111057347D-01 E2= -0.3341250925D-01 + beta-beta T2 = 0.0000000000D+00 E2= 0.0000000000D+00 + ANorm= 0.1005539941D+01 + E2 = -0.3341250925D-01 EUMP2 = -0.11641715276633D+01 + Leave Link 804 at Fri Dec 4 12:18:48 2020, MaxMem= 33554432 cpu: 0.3 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe) + CIDS: MDV= 33554432. + IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0 + Using DD3R+UMP44R for 1st iteration, S=T. + Using DD4RQ for 2nd and later iterations. + Keep R2 and R3 ints in memory in canonical form, NReq=8119048. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 2485 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Coupled Cluster theory with single and double substitutions + =========================================================== + Iterations= 50 Convergence= 0.100D-07 + Iteration Nr. 1 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + MP4(R+Q)= 0.37123214D-03 + Maximum subspace dimension= 5 + Norm of the A-vectors is 2.7599454D-02 conv= 1.00D-06. + RLE energy= -0.0392176690 + E3= -0.53199954D-02 EUMP3= -0.11694915231D+01 + E4(DQ)= -0.15370161D-02 UMP4(DQ)= -0.11710285392D+01 + E4(SDQ)= -0.16327250D-02 UMP4(SDQ)= -0.11711242481D+01 + VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: + DE(Corr)= -0.38358366E-01 E(Corr)= -1.1691173842 + NORM(A)= 0.10087862D+01 + Iteration Nr. 2 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Norm of the A-vectors is 7.6109439D-03 conv= 1.00D-06. + RLE energy= -0.0410534735 + DE(Corr)= -0.40442404E-01 E(CORR)= -1.1712014220 Delta=-2.08D-03 + NORM(A)= 0.10100221D+01 + Iteration Nr. 3 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Norm of the A-vectors is 1.4009035D-03 conv= 1.00D-06. + RLE energy= -0.0410958371 + DE(Corr)= -0.41043856E-01 E(CORR)= -1.1718028748 Delta=-6.01D-04 + NORM(A)= 0.10101365D+01 + Iteration Nr. 4 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Norm of the A-vectors is 2.3043677D-04 conv= 1.00D-06. + RLE energy= -0.0411068070 + DE(Corr)= -0.41101336E-01 E(CORR)= -1.1718603546 Delta=-5.75D-05 + NORM(A)= 0.10101516D+01 + Iteration Nr. 5 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Norm of the A-vectors is 2.4724603D-05 conv= 1.00D-06. + RLE energy= -0.0411055628 + DE(Corr)= -0.41105866E-01 E(CORR)= -1.1718648842 Delta=-4.53D-06 + NORM(A)= 0.10101510D+01 + Iteration Nr. 6 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Norm of the A-vectors is 3.7445047D-06 conv= 1.00D-06. + RLE energy= -0.0411056267 + DE(Corr)= -0.41105588E-01 E(CORR)= -1.1718646068 Delta= 2.77D-07 + NORM(A)= 0.10101510D+01 + Iteration Nr. 7 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Norm of the A-vectors is 7.5976661D-07 conv= 1.00D-06. + RLE energy= -0.0411055987 + DE(Corr)= -0.41105598E-01 E(CORR)= -1.1718646163 Delta=-9.56D-09 + NORM(A)= 0.10101510D+01 + CI/CC converged in 7 iterations to DelEn=-9.56D-09 Conv= 1.00D-08 ErrA1= 7.60D-07 Conv= 1.00D-06 + Largest amplitude= 5.63D-02 + + Z-AMPLITUDE ITERATIONS + + + ====================================== + + EOM-CCSD + + ====================================== + + Processing Closed Shell Singlets + + ***************************************************** + Starting Irrep 1 + Dimension of the space: + Singles AA= 69, Singles BB= 69, Doubles AA= 0, + Doubles AB= 4761, Doubles BB= 0, Total= 4830 + EnOnly = T DoTwo = F, DoSame = F, DoRgt = T, DoLft = F, DoTrip = F, + MSek = 10, InMSek = 10, MConv = 10, MaxMI = 200, Conv = 1.00D-05 + + Right Eigenvector. + + Vector Nr. 1 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 2 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 3 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 4 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 5 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 6 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 7 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 8 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 9 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 10 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 10, NOld= 0, NNew= 10 + Right eigenvalues (eV) at iteration 1 + Root 1 = 13.894892233226 + Root 2 = 16.386016945609 + Root 3 = 20.503499040735 + Root 4 = 20.503499040735 + Root 5 = 22.476853073008 + Root 6 = 27.982543644893 + Root 7 = 28.144582361539 + Root 8 = 28.144582361539 + Root 9 = 36.631457013748 + Root 10 = 36.996670373580 + Right complex eigenvalues found among the MSek states: 2 + Norms of the Right Residuals + Root I= 1 Norm= 3.75D-01 Max= 1.03D-01 + Root I= 2 Norm= 3.63D-01 Max= 1.76D-01 + Root I= 3 Norm= 4.08D-01 Max= 1.09D-01 + Root I= 4 Norm= 4.08D-01 Max= 1.10D-01 + Root I= 5 Norm= 4.87D-01 Max= 1.07D-01 + Root I= 6 Norm= 3.88D-01 Max= 1.30D-01 + Root I= 7 Norm= 3.70D-01 Max= 1.02D-01 + Root I= 8 Norm= 3.70D-01 Max= 9.93D-02 + Root I= 9 Norm= 4.80D-01 Max= 1.27D-01 + Root I= 10 Norm= 3.31D-01 Max= 9.04D-02 + Root I= 11 Norm= 8.57D-01 Max= 6.31D-01 + Root I= 12 Norm= 8.57D-01 Max= 6.31D-01 + New vectors created: 12 + + Right Eigenvector. + + Vector Nr. 11 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 12 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 13 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 14 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 15 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 16 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 17 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 18 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 19 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 20 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 21 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 22 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 22, NOld= 10, NNew= 12 + Right eigenvalues (eV) at iteration 2 + Root 1 = 12.787710500553 + Root 2 = 15.298178179982 + Root 3 = 19.320093728354 + Root 4 = 19.320093728354 + Root 5 = 21.379552311547 + Root 6 = 26.219110309257 + Root 7 = 26.635885479247 + Root 8 = 26.635885479247 + Root 9 = 34.820288328561 + Root 10 = 35.719876672976 + Right complex eigenvalues found among the MSek states: 4 + Norms of the Right Residuals + Root I= 1 Norm= 1.00D-01 Max= 1.93D-02 + Root I= 2 Norm= 1.07D-01 Max= 2.89D-02 + Root I= 3 Norm= 1.01D-01 Max= 1.89D-02 + Root I= 4 Norm= 1.01D-01 Max= 2.39D-02 + Root I= 5 Norm= 1.21D-01 Max= 1.65D-02 + Root I= 6 Norm= 2.21D-01 Max= 4.24D-02 + Root I= 7 Norm= 1.73D-01 Max= 2.94D-02 + Root I= 8 Norm= 1.73D-01 Max= 3.52D-02 + Root I= 9 Norm= 2.09D-01 Max= 4.08D-02 + Root I= 10 Norm= 1.59D-01 Max= 3.71D-02 + Root I= 11 Norm= 7.82D-01 Max= 5.86D-01 + Root I= 12 Norm= 7.82D-01 Max= 7.47D-01 + Root I= 13 Norm= 1.04D+00 Max= 6.92D-01 + Root I= 14 Norm= 1.04D+00 Max= 8.89D-01 + New vectors created: 14 + + Right Eigenvector. + + Vector Nr. 23 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 24 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 25 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 26 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 27 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 28 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 29 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 30 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 31 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 32 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 33 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 34 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 35 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 36 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 36, NOld= 22, NNew= 14 + Right eigenvalues (eV) at iteration 3 + Root 1 = 12.736240793414 + Root 2 = 15.245964702956 + Root 3 = 19.272476521528 + Root 4 = 19.272476521528 + Root 5 = 21.330957104083 + Root 6 = 25.447594239894 + Root 7 = 26.388602871210 + Root 8 = 26.388602871210 + Root 9 = 31.933459193854 + Root 10 = 33.151217845727 + Right complex eigenvalues found among the MSek states: 4 + Norms of the Right Residuals + Root I= 1 Norm= 1.78D-02 Max= 3.55D-03 + Root I= 2 Norm= 2.04D-02 Max= 6.09D-03 + Root I= 3 Norm= 1.56D-02 Max= 3.84D-03 + Root I= 4 Norm= 1.56D-02 Max= 3.93D-03 + Root I= 5 Norm= 2.33D-02 Max= 4.56D-03 + Root I= 6 Norm= 1.90D-01 Max= 3.49D-02 + Root I= 7 Norm= 8.03D-02 Max= 1.54D-02 + Root I= 8 Norm= 8.03D-02 Max= 1.55D-02 + Root I= 9 Norm= 5.19D-01 Max= 1.10D-01 + Root I= 10 Norm= 4.44D-01 Max= 7.14D-02 + Root I= 11 Norm= 7.57D-01 Max= 6.81D-01 + Root I= 12 Norm= 7.57D-01 Max= 7.24D-01 + Root I= 13 Norm= 9.89D-01 Max= 8.80D-01 + Root I= 14 Norm= 9.89D-01 Max= 8.83D-01 + New vectors created: 14 + + Right Eigenvector. + + Vector Nr. 37 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 38 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 39 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 40 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 41 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 42 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 43 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 44 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 45 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 46 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 47 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 48 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 49 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 50 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 50, NOld= 36, NNew= 14 + Right eigenvalues (eV) at iteration 4 + Root 1 = 12.734563512679 + Root 2 = 15.244357412356 + Root 3 = 19.271879064596 + Root 4 = 19.271879064596 + Root 5 = 21.329882656081 + Root 6 = 25.140891667140 + Root 7 = 26.350567962001 + Root 8 = 26.350567962001 + Root 9 = 29.062950602172 + Root 10 = 30.889884464620 + Right complex eigenvalues found among the MSek states: 4 + Norms of the Right Residuals + Root I= 1 Norm= 2.98D-03 Max= 6.08D-04 + Root I= 2 Norm= 3.76D-03 Max= 7.88D-04 + Root I= 3 Norm= 2.27D-03 Max= 2.72D-04 + Root I= 4 Norm= 2.27D-03 Max= 2.74D-04 + Root I= 5 Norm= 4.75D-03 Max= 8.82D-04 + Root I= 6 Norm= 6.91D-02 Max= 1.28D-02 + Root I= 7 Norm= 1.93D-02 Max= 4.12D-03 + Root I= 8 Norm= 1.93D-02 Max= 3.39D-03 + Root I= 9 Norm= 1.62D-01 Max= 4.22D-02 + Root I= 10 Norm= 1.10D-01 Max= 2.05D-02 + Root I= 11 Norm= 7.16D-01 Max= 6.54D-01 + Root I= 12 Norm= 7.16D-01 Max= 6.81D-01 + Root I= 13 Norm= 1.01D+00 Max= 7.15D-01 + Root I= 14 Norm= 1.01D+00 Max= 8.52D-01 + New vectors created: 14 + + Right Eigenvector. + + Vector Nr. 51 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 52 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 53 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 54 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 55 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 56 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 57 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 58 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 59 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 60 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 61 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 62 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 63 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 64 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 64, NOld= 50, NNew= 14 + Right eigenvalues (eV) at iteration 5 + Root 1 = 12.734497045608 + Root 2 = 15.244269339764 + Root 3 = 19.271850652845 + Root 4 = 19.271850652845 + Root 5 = 21.329778350446 + Root 6 = 25.114821127732 + Root 7 = 26.348511131563 + Root 8 = 26.348511131563 + Root 9 = 28.851936206954 + Root 10 = 30.753342100303 + Right complex eigenvalues found among the MSek states: 4 + Norms of the Right Residuals + Root I= 1 Norm= 4.23D-04 Max= 7.34D-05 + Root I= 2 Norm= 5.12D-04 Max= 8.16D-05 + Root I= 3 Norm= 2.99D-04 Max= 4.38D-05 + Root I= 4 Norm= 2.99D-04 Max= 5.81D-05 + Root I= 5 Norm= 7.56D-04 Max= 1.42D-04 + Root I= 6 Norm= 1.29D-02 Max= 2.81D-03 + Root I= 7 Norm= 3.04D-03 Max= 5.35D-04 + Root I= 8 Norm= 3.04D-03 Max= 4.49D-04 + Root I= 9 Norm= 4.16D-02 Max= 9.35D-03 + Root I= 10 Norm= 2.66D-02 Max= 4.43D-03 + Root I= 11 Norm= 8.34D-01 Max= 6.56D-01 + Root I= 12 Norm= 8.34D-01 Max= 7.97D-01 + Root I= 13 Norm= 1.10D+00 Max= 9.61D-01 + Root I= 14 Norm= 1.10D+00 Max= 6.94D-01 + New vectors created: 14 + + Right Eigenvector. + + Vector Nr. 65 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 66 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 67 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 68 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 69 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 70 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 71 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 72 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 73 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 74 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 75 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 76 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 77 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 78 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 78, NOld= 64, NNew= 14 + Right eigenvalues (eV) at iteration 6 + Root 1 = 12.734497721244 + Root 2 = 15.244278337595 + Root 3 = 19.271851932747 + Root 4 = 19.271851932747 + Root 5 = 21.329802978643 + Root 6 = 25.114074162364 + Root 7 = 26.348592956556 + Root 8 = 26.348592956556 + Root 9 = 28.837225922265 + Root 10 = 30.747764171651 + Right complex eigenvalues found among the MSek states: 2 + Norms of the Right Residuals + Root I= 1 Norm= 5.37D-05 Max= 9.02D-06 + Root I= 2 Norm= 6.88D-05 Max= 1.06D-05 + Root I= 3 Norm= 2.72D-05 Max= 6.14D-06 + Root I= 4 Norm= 2.72D-05 Max= 6.01D-06 + Root I= 5 Norm= 1.23D-04 Max= 1.93D-05 + Root I= 6 Norm= 2.06D-03 Max= 3.33D-04 + Root I= 7 Norm= 4.38D-04 Max= 9.85D-05 + Root I= 8 Norm= 4.37D-04 Max= 1.23D-04 + Root I= 9 Norm= 8.33D-03 Max= 1.31D-03 + Root I= 10 Norm= 4.30D-03 Max= 6.47D-04 + Root I= 11 Norm= 7.16D-01 Max= 6.90D-01 + Root I= 12 Norm= 7.16D-01 Max= 6.84D-01 + New vectors created: 12 + + Right Eigenvector. + + Vector Nr. 79 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 80 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 81 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 82 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 83 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 84 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 85 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 86 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 87 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 88 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 89 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 90 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 90, NOld= 78, NNew= 12 + Right eigenvalues (eV) at iteration 7 + Root 1 = 12.734497374812 + Root 2 = 15.244277849938 + Root 3 = 19.271851877049 + Root 4 = 19.271851877049 + Root 5 = 21.329802080904 + Root 6 = 25.114081109198 + Root 7 = 26.348576014188 + Root 8 = 26.348576014188 + Root 9 = 28.836910013854 + Root 10 = 30.746218918002 + Norms of the Right Residuals + Root I= 1 Norm= 6.20D-06 Max= 1.07D-06 + Root I= 2 Norm= 9.95D-06 Max= 1.59D-06 + Root I= 3 Norm= 3.41D-06 Max= 5.70D-07 + Root I= 4 Norm= 3.41D-06 Max= 4.90D-07 + Root I= 5 Norm= 1.36D-05 Max= 2.55D-06 + Root I= 6 Norm= 3.61D-04 Max= 5.69D-05 + Root I= 7 Norm= 9.04D-05 Max= 1.17D-05 + Root I= 8 Norm= 9.04D-05 Max= 1.56D-05 + Root I= 9 Norm= 1.47D-03 Max= 2.24D-04 + Root I= 10 Norm= 7.20D-04 Max= 1.38D-04 + New vectors created: 8 + + Right Eigenvector. + + Vector Nr. 91 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 92 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 93 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 94 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 95 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 96 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 97 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 98 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 98, NOld= 90, NNew= 8 + Right eigenvalues (eV) at iteration 8 + Root 1 = 12.734497289477 + Root 2 = 15.244277918752 + Root 3 = 19.271851901123 + Root 4 = 19.271851901123 + Root 5 = 21.329801976853 + Root 6 = 25.114116957231 + Root 7 = 26.348576071532 + Root 8 = 26.348576071532 + Root 9 = 28.837039380173 + Root 10 = 30.745895346467 + Norms of the Right Residuals + Root I= 1 Norm= 3.33D-06 Max= 6.11D-07 + Root I= 2 Norm= 4.74D-06 Max= 8.59D-07 + Root I= 3 Norm= 3.51D-07 Max= 3.81D-08 + Root I= 4 Norm= 3.38D-07 Max= 3.65D-08 + Root I= 5 Norm= 1.79D-06 Max= 3.17D-07 + Root I= 6 Norm= 4.82D-05 Max= 1.00D-05 + Root I= 7 Norm= 1.36D-05 Max= 2.08D-06 + Root I= 8 Norm= 1.40D-05 Max= 1.96D-06 + Root I= 9 Norm= 2.32D-04 Max= 3.74D-05 + Root I= 10 Norm= 1.66D-04 Max= 3.40D-05 + New vectors created: 7 + + Right Eigenvector. + + Vector Nr. 99 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 100 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 101 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 102 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 103 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 104 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 105 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 105, NOld= 98, NNew= 7 + Right eigenvalues (eV) at iteration 9 + Root 1 = 12.734497317524 + Root 2 = 15.244277924803 + Root 3 = 19.271851897882 + Root 4 = 19.271851897917 + Root 5 = 21.329801926871 + Root 6 = 25.114118212569 + Root 7 = 26.348576095962 + Root 8 = 26.348576096214 + Root 9 = 28.837043938983 + Root 10 = 30.745809361839 + Norms of the Right Residuals + Root I= 1 Norm= 3.23D-06 Max= 5.31D-07 + Root I= 2 Norm= 4.73D-06 Max= 7.79D-07 + Root I= 3 Norm= 4.38D-07 Max= 6.76D-08 + Root I= 4 Norm= 4.63D-07 Max= 6.07D-08 + Root I= 5 Norm= 1.23D-06 Max= 1.82D-07 + Root I= 6 Norm= 5.74D-06 Max= 8.20D-07 + Root I= 7 Norm= 2.57D-06 Max= 3.90D-07 + Root I= 8 Norm= 2.57D-06 Max= 3.20D-07 + Root I= 9 Norm= 3.65D-05 Max= 6.19D-06 + Root I= 10 Norm= 2.82D-05 Max= 4.44D-06 + New vectors created: 6 + + Right Eigenvector. + + Vector Nr. 106 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 107 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 108 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 109 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 110 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 111 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 111, NOld= 105, NNew= 6 + Right eigenvalues (eV) at iteration 10 + Root 1 = 12.734497316213 + Root 2 = 15.244277924777 + Root 3 = 19.271851897420 + Root 4 = 19.271851897737 + Root 5 = 21.329801923783 + Root 6 = 25.114118262233 + Root 7 = 26.348576092614 + Root 8 = 26.348576092926 + Root 9 = 28.837044996035 + Root 10 = 30.745805678716 + Norms of the Right Residuals + Root I= 1 Norm= 3.23D-06 Max= 5.21D-07 + Root I= 2 Norm= 4.73D-06 Max= 7.78D-07 + Root I= 3 Norm= 8.19D-08 Max= 1.05D-08 + Root I= 4 Norm= 1.71D-07 Max= 2.20D-08 + Root I= 5 Norm= 1.21D-06 Max= 1.88D-07 + Root I= 6 Norm= 3.18D-06 Max= 4.47D-07 + Root I= 7 Norm= 3.88D-07 Max= 6.14D-08 + Root I= 8 Norm= 2.98D-07 Max= 4.85D-08 + Root I= 9 Norm= 7.00D-06 Max= 1.31D-06 + Root I= 10 Norm= 2.68D-06 Max= 3.86D-07 + New vectors created: 4 + + Right Eigenvector. + + Vector Nr. 112 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 113 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 114 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 115 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 115, NOld= 111, NNew= 4 + Right eigenvalues (eV) at iteration 11 + Root 1 = 12.734497315007 + Root 2 = 15.244277924777 + Root 3 = 19.271851897222 + Root 4 = 19.271851897403 + Root 5 = 21.329801923538 + Root 6 = 25.114118262232 + Root 7 = 26.348576094295 + Root 8 = 26.348576095012 + Root 9 = 28.837044996035 + Root 10 = 30.745805551164 + Norms of the Right Residuals + Root I= 1 Norm= 3.22D-06 Max= 5.52D-07 + Root I= 2 Norm= 4.73D-06 Max= 7.78D-07 + Root I= 3 Norm= 1.74D-07 Max= 2.67D-08 + Root I= 4 Norm= 9.54D-08 Max= 1.32D-08 + Root I= 5 Norm= 1.21D-06 Max= 1.88D-07 + Root I= 6 Norm= 3.18D-06 Max= 4.47D-07 + Root I= 7 Norm= 1.99D-07 Max= 2.47D-08 + Root I= 8 Norm= 1.53D-07 Max= 2.89D-08 + Root I= 9 Norm= 7.00D-06 Max= 1.31D-06 + Root I= 10 Norm= 3.01D-07 Max= 4.08D-08 + New vectors created: 2 + + Right Eigenvector. + + Vector Nr. 116 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 117 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 117, NOld= 115, NNew= 2 + Right eigenvalues (eV) at iteration 12 + Root 1 = 12.734497315007 + Root 2 = 15.244277924777 + Root 3 = 19.271851897222 + Root 4 = 19.271851897403 + Root 5 = 21.329801923539 + Root 6 = 25.114118262232 + Root 7 = 26.348576094517 + Root 8 = 26.348576095407 + Root 9 = 28.837044996035 + Root 10 = 30.745805551164 + Norms of the Right Residuals + Root I= 1 Norm= 3.22D-06 Max= 5.52D-07 + Root I= 2 Norm= 4.73D-06 Max= 7.78D-07 + Root I= 3 Norm= 1.74D-07 Max= 2.67D-08 + Root I= 4 Norm= 9.53D-08 Max= 1.32D-08 + Root I= 5 Norm= 1.21D-06 Max= 1.88D-07 + Root I= 6 Norm= 3.18D-06 Max= 4.47D-07 + Root I= 7 Norm= 1.67D-07 Max= 2.45D-08 + Root I= 8 Norm= 1.38D-07 Max= 2.76D-08 + Root I= 9 Norm= 7.00D-06 Max= 1.31D-06 + Root I= 10 Norm= 3.01D-07 Max= 4.08D-08 + New vectors created: 1 + + Right Eigenvector. + + Vector Nr. 118 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 118, NOld= 117, NNew= 1 + Right eigenvalues (eV) at iteration 13 + Root 1 = 12.734497315007 + Root 2 = 15.244277924777 + Root 3 = 19.271851897222 + Root 4 = 19.271851897403 + Root 5 = 21.329801923539 + Root 6 = 25.114118262232 + Root 7 = 26.348576094817 + Root 8 = 26.348576095410 + Root 9 = 28.837044996035 + Root 10 = 30.745805551164 + Norms of the Right Residuals + Root I= 1 Norm= 3.22D-06 Max= 5.52D-07 + Root I= 2 Norm= 4.73D-06 Max= 7.78D-07 + Root I= 3 Norm= 1.74D-07 Max= 2.67D-08 + Root I= 4 Norm= 9.53D-08 Max= 1.32D-08 + Root I= 5 Norm= 1.21D-06 Max= 1.88D-07 + Root I= 6 Norm= 3.18D-06 Max= 4.47D-07 + Root I= 7 Norm= 1.61D-07 Max= 2.45D-08 + Root I= 8 Norm= 1.38D-07 Max= 2.74D-08 + Root I= 9 Norm= 7.00D-06 Max= 1.31D-06 + Root I= 10 Norm= 3.01D-07 Max= 4.08D-08 + New vectors created: 0 + Final Eigenvalues for Irrep 1: + Root Hartree eV nm + 1 0.467984185600 12.734497315007 97.360880822432 + 2 0.560216929905 15.244277924777 81.331623677945 + 3 0.708227556380 19.271851897222 64.334340157456 + 4 0.708227556386 19.271851897403 64.334340156852 + 5 0.783855831548 21.329801923539 58.127209988376 + 6 0.922926904085 25.114118262232 49.368321932469 + 7 0.968292396664 26.348576094817 47.055365381353 + 8 0.968292396686 26.348576095410 47.055365380294 + 9 1.059741950056 28.837044996035 42.994761619662 + 10 1.129887612802 30.745805551164 40.325561591053 + + ============================================== + + EOM-CCSD transition properties + + ============================================== + + Excitation energies and oscillator strengths: + + ---------------------------------------------- + Excited State 1: Singlet-A 12.7345 eV 97.36 nm f=? + Right Eigenvector + Alpha Singles Amplitudes + I SymI A SymA Value + 1 1 2 1 0.689615 + Beta Singles Amplitudes + I SymI A SymA Value + 1 1 2 1 0.689615 + + ---------------------------------------------- + Excited State 2: Singlet-A 15.2443 eV 81.33 nm f=? + Right Eigenvector + Alpha Singles Amplitudes + I SymI A SymA Value + 1 1 3 1 -0.691595 + Beta Singles Amplitudes + I SymI A SymA Value + 1 1 3 1 -0.691595 + Alpha-Beta Doubles Amplitudes + I SymI J SymJ A SymA B SymB Value + 1 1 1 1 3 1 3 1 -0.170086 + + ---------------------------------------------- + Excited State 3: Singlet-A 19.2719 eV 64.33 nm f=? + Right Eigenvector + Alpha Singles Amplitudes + I SymI A SymA Value + 1 1 4 1 0.338498 + 1 1 5 1 -0.606094 + Beta Singles Amplitudes + I SymI A SymA Value + 1 1 4 1 0.338498 + 1 1 5 1 -0.606094 + + ---------------------------------------------- + Excited State 4: Singlet-A 19.2719 eV 64.33 nm f=? + Right Eigenvector + Alpha Singles Amplitudes + I SymI A SymA Value + 1 1 4 1 -0.692052 + Beta Singles Amplitudes + I SymI A SymA Value + 1 1 4 1 -0.692052 + + ---------------------------------------------- + Excited State 5: Singlet-A 21.3298 eV 58.13 nm f=? + Right Eigenvector + Alpha Singles Amplitudes + I SymI A SymA Value + 1 1 6 1 -0.691435 + Beta Singles Amplitudes + I SymI A SymA Value + 1 1 6 1 -0.691435 + + ---------------------------------------------- + Excited State 6: Singlet-A 25.1141 eV 49.37 nm f=? + Right Eigenvector + Alpha Singles Amplitudes + I SymI A SymA Value + 1 1 7 1 -0.514050 + Beta Singles Amplitudes + I SymI A SymA Value + 1 1 7 1 -0.514050 + Alpha-Beta Doubles Amplitudes + I SymI J SymJ A SymA B SymB Value + 1 1 1 1 2 1 2 1 0.485816 + 1 1 1 1 2 1 6 1 -0.296285 + 1 1 1 1 6 1 2 1 -0.296285 + 1 1 1 1 6 1 6 1 0.140269 + + ---------------------------------------------- + Excited State 7: Singlet-A 26.3486 eV 47.06 nm f=? + Right Eigenvector + Alpha Singles Amplitudes + I SymI A SymA Value + 1 1 8 1 -0.397209 + 1 1 9 1 0.527937 + Beta Singles Amplitudes + I SymI A SymA Value + 1 1 8 1 -0.397209 + 1 1 9 1 0.527937 + Alpha-Beta Doubles Amplitudes + I SymI J SymJ A SymA B SymB Value + 1 1 1 1 2 1 4 1 0.130801 + 1 1 1 1 2 1 5 1 -0.120531 + 1 1 1 1 4 1 2 1 0.130801 + 1 1 1 1 5 1 2 1 -0.120531 + + ---------------------------------------------- + Excited State 8: Singlet-A 26.3486 eV 47.06 nm f=? + Right Eigenvector + Alpha Singles Amplitudes + I SymI A SymA Value + 1 1 8 1 -0.642033 + 1 1 9 1 -0.155840 + Beta Singles Amplitudes + I SymI A SymA Value + 1 1 8 1 -0.642033 + 1 1 9 1 -0.155840 + Alpha-Beta Doubles Amplitudes + I SymI J SymJ A SymA B SymB Value + 1 1 1 1 2 1 4 1 0.162456 + 1 1 1 1 4 1 2 1 0.162456 + 1 1 1 1 4 1 6 1 -0.123305 + 1 1 1 1 6 1 4 1 -0.123305 + + ---------------------------------------------- + Excited State 9: Singlet-A 28.8370 eV 42.99 nm f=? + Right Eigenvector + Alpha Singles Amplitudes + I SymI A SymA Value + 1 1 7 1 -0.450988 + Beta Singles Amplitudes + I SymI A SymA Value + 1 1 7 1 -0.450988 + Alpha-Beta Doubles Amplitudes + I SymI J SymJ A SymA B SymB Value + 1 1 1 1 2 1 2 1 -0.619358 + 1 1 1 1 2 1 6 1 0.276185 + 1 1 1 1 6 1 2 1 0.276185 + + ---------------------------------------------- + Excited State 10: Singlet-A 30.7458 eV 40.33 nm f=? + Right Eigenvector + Alpha Singles Amplitudes + I SymI A SymA Value + 1 1 12 1 0.117325 + Beta Singles Amplitudes + I SymI A SymA Value + 1 1 12 1 0.117325 + Alpha-Beta Doubles Amplitudes + I SymI J SymJ A SymA B SymB Value + 1 1 1 1 2 1 3 1 0.515711 + 1 1 1 1 3 1 2 1 0.515711 + 1 1 1 1 3 1 6 1 -0.422031 + 1 1 1 1 3 1 12 1 -0.100144 + 1 1 1 1 6 1 3 1 -0.422031 + 1 1 1 1 12 1 3 1 -0.100144 + Total Energy, E(EOM-CCSD) = -0.419770035125E-01 + SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=2 NState= 10 LETran= 350. + Discarding MO integrals. + Leave Link 913 at Fri Dec 4 12:19:43 2020, MaxMem= 33554432 cpu: 7.7 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l108.exe) + Variable Step Value + -------- ---- ----------- + 1 7 1.606267 + Leave Link 108 at Fri Dec 4 12:19:43 2020, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe) + --------------------------------------------------------------------------------------------------- + Z-MATRIX (ANGSTROMS AND DEGREES) + CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J + --------------------------------------------------------------------------------------------------- + 1 1 H + 2 2 H 1 0.850000( 1) + --------------------------------------------------------------------------------------------------- + Z-Matrix orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 0.000000 0.000000 0.850000 + --------------------------------------------------------------------- + Symmetry turned off by external request. + Stoichiometry H2 + Framework group D*H[C*(H.H)] + Deg. of freedom 1 + Full point group D*H NOp 8 + Rotational constants (GHZ): 0.0000000 1388.1110042 1388.1110042 + Leave Link 202 at Fri Dec 4 12:19:43 2020, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) + Standard basis: CC-pVQZ (6D, 10F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + 70 basis functions, 74 primitive gaussians, 70 cartesian basis functions + 1 alpha electrons 1 beta electrons + nuclear repulsion energy 0.6225614219 Hartrees. + IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 + IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 + NAtoms= 2 NActive= 2 NUniq= 2 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 1 integral format. + Two-electron integral symmetry is turned off. + Leave Link 301 at Fri Dec 4 12:19:43 2020, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + NBasis= 70 RedAO= T EigKep= 6.46D-05 NBF= 70 + NBsUse= 70 1.00D-06 EigRej= -1.00D+00 NBFU= 70 + Leave Link 302 at Fri Dec 4 12:19:44 2020, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l308.exe) + Leave Link 308 at Fri Dec 4 12:19:44 2020, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Fri Dec 4 12:19:44 2020, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) + Initial guess from the checkpoint file: "./Gau-33080.chk" + B after Tr= 0.000000 0.000000 0.047243 + Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. + Guess basis will be translated and rotated to current coordinates. + JPrj=2 DoOrth=T DoCkMO=T. + Generating alternative initial guess. + ExpMin= 8.99D-02 ExpMax= 8.26D+01 ExpMxC= 8.26D+01 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 + Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Harris En= -1.17882863648366 + Leave Link 401 at Fri Dec 4 12:19:44 2020, MaxMem= 33554432 cpu: 0.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe) + Closed shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + Two-electron integral symmetry not used. + Keep R1 ints in memory in canonical form, NReq=5071947. + IVT= 34094 IEndB= 34094 NGot= 33554432 MDV= 30431484 + LenX= 30431484 LenY= 30426143 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 2485 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + + Cycle 1 Pass 1 IDiag 1: + E= -1.12546159778951 + DIIS: error= 6.30D-03 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -1.12546159778951 IErMin= 1 ErrMin= 6.30D-03 + ErrMax= 6.30D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.16D-04 BMatP= 4.16D-04 + IDIUse=3 WtCom= 9.37D-01 WtEn= 6.30D-02 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 2.725 Goal= None Shift= 0.000 + GapD= 2.725 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. + RMSDP=1.05D-04 MaxDP=1.66D-03 OVMax= 1.04D-02 + + Cycle 2 Pass 1 IDiag 1: + E= -1.12581114523899 Delta-E= -0.000349547449 Rises=F Damp=F + DIIS: error= 8.83D-04 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -1.12581114523899 IErMin= 2 ErrMin= 8.83D-04 + ErrMax= 8.83D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.86D-06 BMatP= 4.16D-04 + IDIUse=3 WtCom= 9.91D-01 WtEn= 8.83D-03 + Coeff-Com: -0.980D-01 0.110D+01 + Coeff-En: 0.000D+00 0.100D+01 + Coeff: -0.972D-01 0.110D+01 + Gap= 0.694 Goal= None Shift= 0.000 + RMSDP=2.49D-05 MaxDP=3.35D-04 DE=-3.50D-04 OVMax= 2.02D-03 + + Cycle 3 Pass 1 IDiag 1: + E= -1.12581965955886 Delta-E= -0.000008514320 Rises=F Damp=F + DIIS: error= 6.45D-05 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -1.12581965955886 IErMin= 3 ErrMin= 6.45D-05 + ErrMax= 6.45D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.80D-08 BMatP= 4.86D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.175D-01-0.215D+00 0.120D+01 + Coeff: 0.175D-01-0.215D+00 0.120D+01 + Gap= 0.694 Goal= None Shift= 0.000 + RMSDP=5.36D-06 MaxDP=1.16D-04 DE=-8.51D-06 OVMax= 3.06D-04 + + Cycle 4 Pass 1 IDiag 1: + E= -1.12581980551525 Delta-E= -0.000000145956 Rises=F Damp=F + DIIS: error= 6.29D-06 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -1.12581980551525 IErMin= 4 ErrMin= 6.29D-06 + ErrMax= 6.29D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.67D-10 BMatP= 5.80D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.247D-02 0.332D-01-0.235D+00 0.120D+01 + Coeff: -0.247D-02 0.332D-01-0.235D+00 0.120D+01 + Gap= 0.694 Goal= None Shift= 0.000 + RMSDP=9.39D-07 MaxDP=2.60D-05 DE=-1.46D-07 OVMax= 3.07D-05 + + Cycle 5 Pass 1 IDiag 1: + E= -1.12581980689684 Delta-E= -0.000000001382 Rises=F Damp=F + DIIS: error= 3.49D-07 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -1.12581980689684 IErMin= 5 ErrMin= 3.49D-07 + ErrMax= 3.49D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.44D-12 BMatP= 5.67D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.201D-03-0.282D-02 0.218D-01-0.148D+00 0.113D+01 + Coeff: 0.201D-03-0.282D-02 0.218D-01-0.148D+00 0.113D+01 + Gap= 0.694 Goal= None Shift= 0.000 + RMSDP=7.42D-08 MaxDP=2.16D-06 DE=-1.38D-09 OVMax= 1.46D-06 + + Cycle 6 Pass 1 IDiag 1: + E= -1.12581980690017 Delta-E= -0.000000000003 Rises=F Damp=F + DIIS: error= 1.73D-08 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -1.12581980690017 IErMin= 6 ErrMin= 1.73D-08 + ErrMax= 1.73D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.20D-15 BMatP= 1.44D-12 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.117D-04 0.165D-03-0.131D-02 0.950D-02-0.102D+00 0.109D+01 + Coeff: -0.117D-04 0.165D-03-0.131D-02 0.950D-02-0.102D+00 0.109D+01 + Gap= 0.694 Goal= None Shift= 0.000 + RMSDP=2.85D-09 MaxDP=8.14D-08 DE=-3.33D-12 OVMax= 4.65D-08 + + SCF Done: E(RHF) = -1.12581980690 A.U. after 6 cycles + NFock= 6 Conv=0.29D-08 -V/T= 2.0980 + KE= 1.025314163586D+00 PE=-3.395677621357D+00 EE= 6.219822290000D-01 + Leave Link 502 at Fri Dec 4 12:19:45 2020, MaxMem= 33554432 cpu: 0.3 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) + Range of M.O.s used for correlation: 1 70 + NBasis= 70 NAE= 1 NBE= 1 NFC= 0 NFV= 0 + NROrb= 70 NOA= 1 NOB= 1 NVA= 69 NVB= 69 + + **** Warning!!: The largest alpha MO coefficient is 0.68491016D+02 + + Leave Link 801 at Fri Dec 4 12:19:45 2020, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l914.exe) + RHF ground state + Change in basis so generating new CIS guesses. + MDV= 33554432 DFT=F DoStab=F Mixed=F DoRPA=F DoScal=F NonHer=F + Keep R1, R2, and R3 ints in memory in canonical form, NReq=11207707. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 2485 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Making orbital integer symmetry assigments: + 40 initial guesses have been made. + Convergence on wavefunction: 0.001000000000000 + Davidson Disk Diagonalization: ConvIn= 1.00D-03 SkipCon=T Conv= 1.00D-03. + Max sub-space: 200 roots to seek: 40 dimension of matrix: 138 + Iteration 1 Dimension 40 NMult 0 NNew 40 + CISAX will form 40 AO SS matrices at one time. + NMat= 40 NSing= 40 JSym2X= 0. + New state 7 was old state 8 + New state 8 was old state 7 + New state 9 was old state 10 + New state 10 was old state 9 + Excitation Energies [eV] at current iteration: + Root 1 : 12.361658889078860 + Root 2 : 15.053977730803100 + Root 3 : 19.081529897584130 + Root 4 : 19.081529897584250 + Root 5 : 20.724734988644060 + Root 6 : 26.331281738342660 + Root 7 : 26.558186035570940 + Root 8 : 26.558186035571120 + Root 9 : 35.396765727087320 + Root 10 : 35.457008248569030 + Root 11 : 41.600220145191020 + Root 12 : 50.727471737393730 + Root 13 : 50.727471737393810 + Root 14 : 55.366223366166550 + Root 15 : 55.366223366166560 + Root 16 : 59.088033598429880 + Root 17 : 62.894074842485910 + Root 18 : 62.894074842486050 + Root 19 : 68.971475424152540 + Root 20 : 68.971475424152670 + Root 21 : 71.244449643843040 + Root 22 : 71.244449643843150 + Root 23 : 73.803577294239700 + Root 24 : 83.095956275825150 + Root 25 : 90.609932711930000 + Root 26 : 90.609932711931800 + Root 27 : 91.426971133601740 + Root 28 : 95.597199205364400 + Root 29 : 119.027048569753400 + Root 30 : 119.027048569753400 + Root 31 : 121.796000834291800 + Root 32 : 132.403924946297800 + Root 33 : 132.403924946298100 + Root 34 : 135.162210197914500 + Root 35 : 156.143561614692700 + Root 36 : 156.143561614693500 + Root 37 : 162.049529187389300 + Root 38 : 162.049529187389300 + Root 39 : 179.427113844477800 + Root 40 : 179.427113844478200 + Iteration 2 Dimension 67 NMult 40 NNew 27 + CISAX will form 27 AO SS matrices at one time. + NMat= 27 NSing= 27 JSym2X= 0. + Root 1 has converged. + Root 2 has converged. + Root 3 not converged, maximum delta is 0.078300277549237 + Root 4 not converged, maximum delta is 0.078300277549238 + Root 5 has converged. + Root 6 has converged. + Root 7 not converged, maximum delta is 0.197016916101074 + Root 8 not converged, maximum delta is 0.197016916101074 + Root 9 has converged. + Root 10 has converged. + Excitation Energies [eV] at current iteration: + Root 1 : 12.361624954143450 Change is -0.000033934935408 + Root 2 : 15.053850382755470 Change is -0.000127348047637 + Root 3 : 19.081442590265980 Change is -0.000087307318148 + Root 4 : 19.081442590266130 Change is -0.000087307318124 + Root 5 : 20.724591068514600 Change is -0.000143920129456 + Root 6 : 26.331247614663080 Change is -0.000034123679580 + Root 7 : 26.558170399546720 Change is -0.000015636024215 + Root 8 : 26.558170399546920 Change is -0.000015636024194 + Root 9 : 35.396743516278990 Change is -0.000022210808337 + Root 10 : 35.456511117877650 Change is -0.000497130691387 + Root 11 : 41.599850019425070 Change is -0.000370125765943 + Root 12 : 50.726602499668150 Change is -0.000869237725591 + Root 13 : 50.726602499668320 Change is -0.000869237725488 + Root 14 : 55.365734726932060 Change is -0.000488639234488 + Root 15 : 55.365734726932080 Change is -0.000488639234488 + Root 16 : 59.087538268178420 Change is -0.000495330251463 + Root 17 : 62.893858096010830 Change is -0.000216746475221 + Root 18 : 62.893858096010990 Change is -0.000216746474919 + Root 19 : 68.970347759043730 Change is -0.001127665108810 + Root 20 : 68.970347759043790 Change is -0.001127665108883 + Root 21 : 71.244011844490640 Change is -0.000437799352386 + Root 22 : 71.244011844490800 Change is -0.000437799352350 + Root 23 : 73.803241003203570 Change is -0.000336291036133 + Root 24 : 83.093601635534450 Change is -0.002354640290686 + Root 25 : 90.609479236570830 Change is -0.000453475359164 + Root 26 : 90.609479236572770 Change is -0.000453475359043 + Root 27 : 91.425049059434230 Change is -0.001922074167510 + Root 28 : 95.595727626998650 Change is -0.001471578365750 + Root 29 : 119.024116460940200 Change is -0.002932108813273 + Root 30 : 119.024116460940200 Change is -0.002932108813152 + Root 31 : 121.792413649717200 Change is -0.003587184574565 + Root 32 : 132.402066161330900 Change is -0.001858784966924 + Root 33 : 132.402066161331200 Change is -0.001858784966876 + Root 34 : 135.160120309934500 Change is -0.002089887980073 + Root 35 : 156.143561614692900 Change is 0.000000000000193 + Root 36 : 156.143561614693200 Change is -0.000000000000363 + Root 37 : 162.048941280610900 Change is -0.000587906778337 + Root 38 : 162.048941280610900 Change is -0.000587906778313 + Root 39 : 179.427113844477700 Change is -0.000000000000121 + Root 40 : 179.427113844478400 Change is 0.000000000000121 + Convergence achieved on expansion vectors. + *********************************************************************** + Excited states from singles matrix: + *********************************************************************** + + 1PDM for each excited state written to RWF 633 + Ground to excited state transition densities written to RWF 633 + Ground to excited state transition electric dipole moments (Au): + state X Y Z Dip. S. Osc. + 1 0.0000 0.0000 1.3608 1.8517 0.5608 + 2 0.0000 0.0000 0.0000 0.0000 0.0000 + 3 1.2350 0.1363 0.0000 1.5437 0.7217 + 4 -0.1363 1.2350 0.0000 1.5437 0.7217 + 5 0.0000 0.0000 -0.6957 0.4840 0.2458 + 6 0.0000 0.0000 0.0000 0.0000 0.0000 + 7 0.0000 0.0000 0.0000 0.0000 0.0000 + 8 0.0000 0.0000 0.0000 0.0000 0.0000 + 9 0.0000 0.0000 0.0162 0.0003 0.0002 + 10 0.0000 0.0000 0.0000 0.0000 0.0000 + Ground to excited state transition velocity dipole moments (Au): + state X Y Z Dip. S. Osc. + 1 0.0000 0.0000 -0.5063 0.2563 0.3762 + 2 0.0000 0.0000 0.0000 0.0000 0.0000 + 3 -0.7055 -0.0778 0.0000 0.5037 0.4789 + 4 0.0778 -0.7055 0.0000 0.5037 0.4789 + 5 0.0000 0.0000 0.4022 0.1618 0.1416 + 6 0.0000 0.0000 0.0000 0.0000 0.0000 + 7 0.0000 0.0000 0.0000 0.0000 0.0000 + 8 0.0000 0.0000 0.0000 0.0000 0.0000 + 9 0.0000 0.0000 0.0053 0.0000 0.0000 + 10 0.0000 0.0000 0.0000 0.0000 0.0000 + Ground to excited state transition magnetic dipole moments (Au): + state X Y Z + 1 0.0000 0.0000 0.0000 + 2 0.0000 0.0000 0.0000 + 3 0.0625 -0.5666 0.0000 + 4 0.5666 0.0625 0.0000 + 5 0.0000 0.0000 0.0000 + 6 0.0000 0.0000 0.0000 + 7 -0.1474 -0.1370 0.0000 + 8 -0.1370 0.1474 0.0000 + 9 0.0000 0.0000 0.0000 + 10 0.0000 0.0000 0.0000 + Ground to excited state transition velocity quadrupole moments (Au): + state XX YY ZZ XY XZ YZ + 1 0.0000 0.0000 -0.8133 0.0000 0.0000 0.0000 + 2 -0.7199 -0.7199 -0.6381 0.0000 0.0000 0.0000 + 3 0.0000 0.0000 0.0000 0.0000 -0.5666 -0.0625 + 4 0.0000 0.0000 0.0000 0.0000 0.0625 -0.5666 + 5 0.0000 0.0000 0.6461 0.0000 0.0000 0.0000 + 6 -0.4174 -0.4174 1.6270 0.0000 0.0000 0.0000 + 7 0.0000 0.0000 0.0000 0.0000 -0.8213 0.8838 + 8 0.0000 0.0000 0.0000 0.0000 0.8838 0.8213 + 9 0.0000 0.0000 0.0085 0.0000 0.0000 0.0000 + 10 0.6092 0.6092 -0.0110 0.0000 0.0000 0.0000 + <0|del|b> * + <0|del|b> * + Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss) + state XX YY ZZ R(velocity) E-M Angle + 1 0.0000 0.0000 0.0000 0.0000 90.00 + 2 0.0000 0.0000 0.0000 0.0000 90.00 + 3 0.0000 0.0000 0.0000 0.0000 90.00 + 4 0.0000 0.0000 0.0000 0.0000 90.00 + 5 0.0000 0.0000 0.0000 0.0000 90.00 + 6 0.0000 0.0000 0.0000 0.0000 90.00 + 7 0.0000 0.0000 0.0000 0.0000 90.00 + 8 0.0000 0.0000 0.0000 0.0000 90.00 + 9 0.0000 0.0000 0.0000 0.0000 90.00 + 10 0.0000 0.0000 0.0000 0.0000 90.00 + 1/2[<0|r|b>* + (<0|rxdel|b>*)*] + Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss) + state XX YY ZZ R(length) + 1 0.0000 0.0000 0.0000 0.0000 + 2 0.0000 0.0000 0.0000 0.0000 + 3 -54.5995 54.5995 0.0000 0.0000 + 4 54.5995 -54.5995 0.0000 0.0000 + 5 0.0000 0.0000 0.0000 0.0000 + 6 0.0000 0.0000 0.0000 0.0000 + 7 0.0000 0.0000 0.0000 0.0000 + 8 0.0000 0.0000 0.0000 0.0000 + 9 0.0000 0.0000 0.0000 0.0000 + 10 0.0000 0.0000 0.0000 0.0000 + 1/2[<0|del|b>* + (<0|r|b>*)*] (Au) + state X Y Z Dip. S. Osc.(frdel) + 1 0.0000 0.0000 -0.6890 0.6890 0.4593 + 2 0.0000 0.0000 0.0000 0.0000 0.0000 + 3 -0.8712 -0.0106 0.0000 0.8818 0.5879 + 4 -0.0106 -0.8712 0.0000 0.8818 0.5879 + 5 0.0000 0.0000 -0.2798 0.2798 0.1866 + 6 0.0000 0.0000 0.0000 0.0000 0.0000 + 7 0.0000 0.0000 0.0000 0.0000 0.0000 + 8 0.0000 0.0000 0.0000 0.0000 0.0000 + 9 0.0000 0.0000 0.0001 -0.0001 -0.0001 + 10 0.0000 0.0000 0.0000 0.0000 0.0000 + + Excitation energies and oscillator strengths: + + Excited state symmetry could not be determined. + Excited State 1: Singlet-?Sym 12.3616 eV 100.30 nm f=0.5608 =0.000 + 1 -> 2 0.70485 + + Excited state symmetry could not be determined. + Excited State 2: Singlet-?Sym 15.0539 eV 82.36 nm f=0.0000 =0.000 + 1 -> 3 0.70682 + + Excited state symmetry could not be determined. + Excited State 3: Singlet-?Sym 19.0814 eV 64.98 nm f=0.7217 =0.000 + 1 -> 4 0.70697 + + Excited state symmetry could not be determined. + Excited State 4: Singlet-?Sym 19.0814 eV 64.98 nm f=0.7217 =0.000 + 1 -> 5 0.70697 + + Excited state symmetry could not be determined. + Excited State 5: Singlet-?Sym 20.7246 eV 59.82 nm f=0.2458 =0.000 + 1 -> 6 0.70452 + + Excited state symmetry could not be determined. + Excited State 6: Singlet-?Sym 26.3312 eV 47.09 nm f=0.0000 =0.000 + 1 -> 7 0.70428 + + Excited state symmetry could not be determined. + Excited State 7: Singlet-?Sym 26.5582 eV 46.68 nm f=0.0000 =0.000 + 1 -> 8 0.66666 + 1 -> 9 -0.23435 + + Excited state symmetry could not be determined. + Excited State 8: Singlet-?Sym 26.5582 eV 46.68 nm f=0.0000 =0.000 + 1 -> 8 0.23435 + 1 -> 9 0.66666 + + Excited state symmetry could not be determined. + Excited State 9: Singlet-?Sym 35.3967 eV 35.03 nm f=0.0002 =0.000 + 1 -> 10 0.70629 + + Excited state symmetry could not be determined. + Excited State 10: Singlet-?Sym 35.4565 eV 34.97 nm f=0.0000 =0.000 + 1 -> 11 0.70432 + This state for optimization and/or second-order correction. + Total Energy, E(CIS) = 0.177183057624 + Copying the excited state density for this state as the 1-particle RhoCI density. + SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 10 LETran= 190. + Leave Link 914 at Fri Dec 4 12:19:50 2020, MaxMem= 33554432 cpu: 0.7 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) + Windowed orbitals will be sorted by symmetry type. + Range of M.O.s used for correlation: 1 70 + NBasis= 70 NAE= 1 NBE= 1 NFC= 0 NFV= 0 + NROrb= 70 NOA= 1 NOB= 1 NVA= 69 NVB= 69 + + **** Warning!!: The largest alpha MO coefficient is 0.68491016D+02 + + Leave Link 801 at Fri Dec 4 12:19:50 2020, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe) + Closed-shell transformation, MDV= 33554432 ITran=4 ISComp=1. + Semi-Direct transformation. + ModeAB= 2 MOrb= 1 LenV= 33275767 + LASXX= 166635 LTotXX= 166635 LenRXX= 166635 + LTotAB= 173881 MaxLAS= 173950 LenRXY= 173950 + NonZer= 333270 LenScr= 917504 LnRSAI= 0 + LnScr1= 0 LExtra= 0 Total= 1258089 + MaxDsk= -1 SrtSym= F ITran= 4 + DoSDTr: NPSUse= 1 + JobTyp=0 Pass 1: I= 1 to 1. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Complete sort for second half transformation. + Second half transformation complete. + Spin components of T(2) and E(2): + alpha-alpha T2 = 0.0000000000D+00 E2= 0.0000000000D+00 + alpha-beta T2 = 0.1179096607D-01 E2= -0.3365880600D-01 + beta-beta T2 = 0.0000000000D+00 E2= 0.0000000000D+00 + ANorm= 0.1005878206D+01 + E2 = -0.3365880600D-01 EUMP2 = -0.11594786129015D+01 + Leave Link 804 at Fri Dec 4 12:19:50 2020, MaxMem= 33554432 cpu: 0.3 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe) + CIDS: MDV= 33554432. + IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0 + Using DD3R+UMP44R for 1st iteration, S=T. + Using DD4RQ for 2nd and later iterations. + Keep R2 and R3 ints in memory in canonical form, NReq=8119048. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 2485 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Coupled Cluster theory with single and double substitutions + =========================================================== + Iterations= 50 Convergence= 0.100D-07 + Iteration Nr. 1 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + MP4(R+Q)= 0.39686984D-03 + Maximum subspace dimension= 5 + Norm of the A-vectors is 2.9543311D-02 conv= 1.00D-06. + RLE energy= -0.0397188835 + E3= -0.55357096D-02 EUMP3= -0.11650143225D+01 + E4(DQ)= -0.16639737D-02 UMP4(DQ)= -0.11666782962D+01 + E4(SDQ)= -0.17783660D-02 UMP4(SDQ)= -0.11667926885D+01 + VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: + DE(Corr)= -0.38794272E-01 E(Corr)= -1.1646140793 + NORM(A)= 0.10094984D+01 + Iteration Nr. 2 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Norm of the A-vectors is 8.6030590D-03 conv= 1.00D-06. + RLE energy= -0.0417712508 + DE(Corr)= -0.41061953E-01 E(CORR)= -1.1668817598 Delta=-2.27D-03 + NORM(A)= 0.10109894D+01 + Iteration Nr. 3 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Norm of the A-vectors is 1.6311486D-03 conv= 1.00D-06. + RLE energy= -0.0418245608 + DE(Corr)= -0.41759268E-01 E(CORR)= -1.1675790750 Delta=-6.97D-04 + NORM(A)= 0.10111402D+01 + Iteration Nr. 4 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Norm of the A-vectors is 2.6525596D-04 conv= 1.00D-06. + RLE energy= -0.0418386369 + DE(Corr)= -0.41831522E-01 E(CORR)= -1.1676513289 Delta=-7.23D-05 + NORM(A)= 0.10111606D+01 + Iteration Nr. 5 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Norm of the A-vectors is 2.8439398D-05 conv= 1.00D-06. + RLE energy= -0.0418370845 + DE(Corr)= -0.41837478E-01 E(CORR)= -1.1676572844 Delta=-5.96D-06 + NORM(A)= 0.10111599D+01 + Iteration Nr. 6 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Norm of the A-vectors is 4.1432035D-06 conv= 1.00D-06. + RLE energy= -0.0418371547 + DE(Corr)= -0.41837114E-01 E(CORR)= -1.1676569210 Delta= 3.63D-07 + NORM(A)= 0.10111598D+01 + Iteration Nr. 7 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Norm of the A-vectors is 8.1694858D-07 conv= 1.00D-06. + RLE energy= -0.0418371260 + DE(Corr)= -0.41837124E-01 E(CORR)= -1.1676569313 Delta=-1.03D-08 + NORM(A)= 0.10111598D+01 + Iteration Nr. 8 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Norm of the A-vectors is 1.6539091D-07 conv= 1.00D-06. + RLE energy= -0.0418371237 + DE(Corr)= -0.41837123E-01 E(CORR)= -1.1676569300 Delta= 1.25D-09 + NORM(A)= 0.10111598D+01 + CI/CC converged in 8 iterations to DelEn= 1.25D-09 Conv= 1.00D-08 ErrA1= 1.65D-07 Conv= 1.00D-06 + Largest amplitude= 5.91D-02 + + Z-AMPLITUDE ITERATIONS + + + ====================================== + + EOM-CCSD + + ====================================== + + Processing Closed Shell Singlets + + ***************************************************** + Starting Irrep 1 + Dimension of the space: + Singles AA= 69, Singles BB= 69, Doubles AA= 0, + Doubles AB= 4761, Doubles BB= 0, Total= 4830 + EnOnly = T DoTwo = F, DoSame = F, DoRgt = T, DoLft = F, DoTrip = F, + MSek = 10, InMSek = 10, MConv = 10, MaxMI = 200, Conv = 1.00D-05 + + Right Eigenvector. + + Vector Nr. 1 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 2 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 3 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 4 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 5 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 6 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 7 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 8 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 9 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 10 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 10, NOld= 0, NNew= 10 + Right eigenvalues (eV) at iteration 1 + Root 1 = 13.475871359135 + Root 2 = 16.144215544112 + Root 3 = 20.180916562695 + Root 4 = 20.180916562695 + Root 5 = 21.862317079384 + Root 6 = 27.447643830378 + Root 7 = 27.666141044313 + Root 8 = 27.666141044313 + Root 9 = 36.507232568794 + Root 10 = 36.570252463891 + Norms of the Right Residuals + Root I= 1 Norm= 3.77D-01 Max= 9.94D-02 + Root I= 2 Norm= 3.58D-01 Max= 1.70D-01 + Root I= 3 Norm= 4.01D-01 Max= 1.25D-01 + Root I= 4 Norm= 4.01D-01 Max= 1.25D-01 + Root I= 5 Norm= 4.87D-01 Max= 1.06D-01 + Root I= 6 Norm= 3.86D-01 Max= 1.27D-01 + Root I= 7 Norm= 3.61D-01 Max= 9.52D-02 + Root I= 8 Norm= 3.60D-01 Max= 9.51D-02 + Root I= 9 Norm= 3.36D-01 Max= 8.52D-02 + Root I= 10 Norm= 4.76D-01 Max= 1.17D-01 + New vectors created: 10 + + Right Eigenvector. + + Vector Nr. 11 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 12 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 13 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 14 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 15 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 16 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 17 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 18 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 19 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 20 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 20, NOld= 10, NNew= 10 + Right eigenvalues (eV) at iteration 2 + Root 1 = 12.378474620887 + Root 2 = 15.073898727273 + Root 3 = 19.037682084509 + Root 4 = 19.037682084509 + Root 5 = 20.758113523939 + Root 6 = 25.543784750125 + Root 7 = 26.115727500985 + Root 8 = 26.115727500985 + Root 9 = 34.446938804375 + Root 10 = 35.059117544794 + Norms of the Right Residuals + Root I= 1 Norm= 1.01D-01 Max= 2.00D-02 + Root I= 2 Norm= 1.12D-01 Max= 2.83D-02 + Root I= 3 Norm= 1.18D-01 Max= 2.17D-02 + Root I= 4 Norm= 1.22D-01 Max= 2.26D-02 + Root I= 5 Norm= 1.24D-01 Max= 1.53D-02 + Root I= 6 Norm= 2.52D-01 Max= 4.90D-02 + Root I= 7 Norm= 1.76D-01 Max= 3.41D-02 + Root I= 8 Norm= 1.76D-01 Max= 3.37D-02 + Root I= 9 Norm= 2.82D-01 Max= 5.86D-02 + Root I= 10 Norm= 2.08D-01 Max= 5.19D-02 + New vectors created: 10 + + Right Eigenvector. + + Vector Nr. 21 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 22 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 23 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 24 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 25 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 26 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 27 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 28 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 29 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 30 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 30, NOld= 20, NNew= 10 + Right eigenvalues (eV) at iteration 3 + Root 1 = 12.327251830411 + Root 2 = 15.019093678554 + Root 3 = 18.974066857570 + Root 4 = 18.974066857570 + Root 5 = 20.703398405554 + Root 6 = 24.329837252084 + Root 7 = 25.817591720025 + Root 8 = 25.817591720025 + Root 9 = 29.051148158868 + Root 10 = 31.048948131873 + Norms of the Right Residuals + Root I= 1 Norm= 1.74D-02 Max= 3.43D-03 + Root I= 2 Norm= 2.18D-02 Max= 5.77D-03 + Root I= 3 Norm= 2.91D-02 Max= 4.55D-03 + Root I= 4 Norm= 3.03D-02 Max= 6.04D-03 + Root I= 5 Norm= 2.85D-02 Max= 4.91D-03 + Root I= 6 Norm= 2.09D-01 Max= 2.82D-02 + Root I= 7 Norm= 9.23D-02 Max= 1.49D-02 + Root I= 8 Norm= 9.23D-02 Max= 1.49D-02 + Root I= 9 Norm= 3.95D-01 Max= 5.76D-02 + Root I= 10 Norm= 3.81D-01 Max= 5.69D-02 + New vectors created: 10 + + Right Eigenvector. + + Vector Nr. 31 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 32 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 33 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 34 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 35 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 36 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 37 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 38 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 39 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 40 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 40, NOld= 30, NNew= 10 + Right eigenvalues (eV) at iteration 4 + Root 1 = 12.325720927369 + Root 2 = 15.017405189541 + Root 3 = 18.971861723278 + Root 4 = 18.971861723278 + Root 5 = 20.701704996108 + Root 6 = 24.037824790076 + Root 7 = 25.767133182961 + Root 8 = 25.767133182962 + Root 9 = 27.960793857094 + Root 10 = 29.591907023047 + Norms of the Right Residuals + Root I= 1 Norm= 2.89D-03 Max= 5.39D-04 + Root I= 2 Norm= 4.02D-03 Max= 9.80D-04 + Root I= 3 Norm= 4.50D-03 Max= 6.71D-04 + Root I= 4 Norm= 4.56D-03 Max= 6.74D-04 + Root I= 5 Norm= 5.81D-03 Max= 1.04D-03 + Root I= 6 Norm= 5.72D-02 Max= 1.11D-02 + Root I= 7 Norm= 2.95D-02 Max= 4.12D-03 + Root I= 8 Norm= 2.95D-02 Max= 4.23D-03 + Root I= 9 Norm= 1.08D-01 Max= 2.76D-02 + Root I= 10 Norm= 9.40D-02 Max= 1.67D-02 + New vectors created: 10 + + Right Eigenvector. + + Vector Nr. 41 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 42 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 43 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 44 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 45 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 46 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 47 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 48 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 49 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 50 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 50, NOld= 40, NNew= 10 + Right eigenvalues (eV) at iteration 5 + Root 1 = 12.325659495317 + Root 2 = 15.017317199098 + Root 3 = 18.971677108038 + Root 4 = 18.971677108038 + Root 5 = 20.701526141940 + Root 6 = 24.017434641079 + Root 7 = 25.762622643546 + Root 8 = 25.762622643547 + Root 9 = 27.871866063302 + Root 10 = 29.490892528433 + Norms of the Right Residuals + Root I= 1 Norm= 4.04D-04 Max= 6.98D-05 + Root I= 2 Norm= 5.87D-04 Max= 9.23D-05 + Root I= 3 Norm= 6.99D-04 Max= 9.76D-05 + Root I= 4 Norm= 7.02D-04 Max= 9.87D-05 + Root I= 5 Norm= 9.73D-04 Max= 1.93D-04 + Root I= 6 Norm= 1.15D-02 Max= 2.33D-03 + Root I= 7 Norm= 5.83D-03 Max= 7.94D-04 + Root I= 8 Norm= 5.83D-03 Max= 8.08D-04 + Root I= 9 Norm= 2.67D-02 Max= 7.32D-03 + Root I= 10 Norm= 2.13D-02 Max= 3.90D-03 + New vectors created: 10 + + Right Eigenvector. + + Vector Nr. 51 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 52 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 53 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 54 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 55 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 56 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 57 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 58 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 59 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 60 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 60, NOld= 50, NNew= 10 + Right eigenvalues (eV) at iteration 6 + Root 1 = 12.325660108908 + Root 2 = 15.017328776624 + Root 3 = 18.971672030585 + Root 4 = 18.971672030585 + Root 5 = 20.701557288274 + Root 6 = 24.017556216027 + Root 7 = 25.762777685229 + Root 8 = 25.762777685229 + Root 9 = 27.867331623431 + Root 10 = 29.487140951080 + Norms of the Right Residuals + Root I= 1 Norm= 5.02D-05 Max= 7.94D-06 + Root I= 2 Norm= 8.57D-05 Max= 1.26D-05 + Root I= 3 Norm= 1.70D-04 Max= 2.54D-05 + Root I= 4 Norm= 1.70D-04 Max= 2.76D-05 + Root I= 5 Norm= 1.58D-04 Max= 2.43D-05 + Root I= 6 Norm= 2.61D-03 Max= 5.06D-04 + Root I= 7 Norm= 1.11D-03 Max= 1.48D-04 + Root I= 8 Norm= 1.11D-03 Max= 1.44D-04 + Root I= 9 Norm= 6.86D-03 Max= 1.50D-03 + Root I= 10 Norm= 3.76D-03 Max= 5.65D-04 + New vectors created: 10 + + Right Eigenvector. + + Vector Nr. 61 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 62 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 63 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 64 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 65 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 66 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 67 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 68 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 69 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 70 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 70, NOld= 60, NNew= 10 + Right eigenvalues (eV) at iteration 7 + Root 1 = 12.325659871193 + Root 2 = 15.017327940936 + Root 3 = 18.971670852954 + Root 4 = 18.971670852954 + Root 5 = 20.701556119871 + Root 6 = 24.017574371300 + Root 7 = 25.762787729431 + Root 8 = 25.762787729501 + Root 9 = 27.867255291140 + Root 10 = 29.485813864453 + Norms of the Right Residuals + Root I= 1 Norm= 5.84D-06 Max= 9.95D-07 + Root I= 2 Norm= 1.10D-05 Max= 1.90D-06 + Root I= 3 Norm= 2.94D-05 Max= 4.20D-06 + Root I= 4 Norm= 2.95D-05 Max= 4.39D-06 + Root I= 5 Norm= 1.71D-05 Max= 2.84D-06 + Root I= 6 Norm= 4.24D-04 Max= 6.51D-05 + Root I= 7 Norm= 3.07D-04 Max= 4.73D-05 + Root I= 8 Norm= 3.07D-04 Max= 4.53D-05 + Root I= 9 Norm= 1.37D-03 Max= 2.10D-04 + Root I= 10 Norm= 6.29D-04 Max= 1.21D-04 + New vectors created: 9 + + Right Eigenvector. + + Vector Nr. 71 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 72 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 73 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 74 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 75 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 76 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 77 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 78 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 79 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 79, NOld= 70, NNew= 9 + Right eigenvalues (eV) at iteration 8 + Root 1 = 12.325659796655 + Root 2 = 15.017327872619 + Root 3 = 18.971670898765 + Root 4 = 18.971670898765 + Root 5 = 20.701555886994 + Root 6 = 24.017594753826 + Root 7 = 25.762789555614 + Root 8 = 25.762789555621 + Root 9 = 27.867309921556 + Root 10 = 29.485533950174 + Norms of the Right Residuals + Root I= 1 Norm= 3.17D-06 Max= 5.62D-07 + Root I= 2 Norm= 1.29D-06 Max= 2.74D-07 + Root I= 3 Norm= 4.40D-06 Max= 7.69D-07 + Root I= 4 Norm= 4.42D-06 Max= 8.49D-07 + Root I= 5 Norm= 2.36D-06 Max= 3.97D-07 + Root I= 6 Norm= 5.21D-05 Max= 1.39D-05 + Root I= 7 Norm= 6.77D-05 Max= 8.06D-06 + Root I= 8 Norm= 6.73D-05 Max= 9.87D-06 + Root I= 9 Norm= 1.92D-04 Max= 4.20D-05 + Root I= 10 Norm= 1.33D-04 Max= 2.42D-05 + New vectors created: 7 + + Right Eigenvector. + + Vector Nr. 80 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 81 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 82 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 83 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 84 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 85 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 86 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 86, NOld= 79, NNew= 7 + Right eigenvalues (eV) at iteration 9 + Root 1 = 12.325659822749 + Root 2 = 15.017327882041 + Root 3 = 18.971670912701 + Root 4 = 18.971670912840 + Root 5 = 20.701555801837 + Root 6 = 24.017594645363 + Root 7 = 25.762788725809 + Root 8 = 25.762788725809 + Root 9 = 27.867310410884 + Root 10 = 29.485473496340 + Norms of the Right Residuals + Root I= 1 Norm= 3.08D-06 Max= 4.88D-07 + Root I= 2 Norm= 3.80D-07 Max= 4.84D-08 + Root I= 3 Norm= 5.35D-07 Max= 5.90D-08 + Root I= 4 Norm= 5.61D-07 Max= 5.17D-08 + Root I= 5 Norm= 1.44D-06 Max= 1.97D-07 + Root I= 6 Norm= 5.97D-06 Max= 8.53D-07 + Root I= 7 Norm= 8.50D-06 Max= 1.39D-06 + Root I= 8 Norm= 8.11D-06 Max= 1.41D-06 + Root I= 9 Norm= 3.17D-05 Max= 4.74D-06 + Root I= 10 Norm= 2.35D-05 Max= 3.98D-06 + New vectors created: 6 + + Right Eigenvector. + + Vector Nr. 87 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 88 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 89 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 90 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 91 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 92 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 92, NOld= 86, NNew= 6 + Right eigenvalues (eV) at iteration 10 + Root 1 = 12.325659816212 + Root 2 = 15.017327882002 + Root 3 = 18.971670907315 + Root 4 = 18.971670907315 + Root 5 = 20.701555793962 + Root 6 = 24.017594615460 + Root 7 = 25.762788351527 + Root 8 = 25.762788351527 + Root 9 = 27.867310839788 + Root 10 = 29.485470853748 + Norms of the Right Residuals + Root I= 1 Norm= 3.07D-06 Max= 4.42D-07 + Root I= 2 Norm= 3.83D-07 Max= 5.00D-08 + Root I= 3 Norm= 1.88D-07 Max= 2.56D-08 + Root I= 4 Norm= 1.94D-07 Max= 2.51D-08 + Root I= 5 Norm= 1.40D-06 Max= 2.09D-07 + Root I= 6 Norm= 3.56D-06 Max= 5.35D-07 + Root I= 7 Norm= 1.26D-06 Max= 1.69D-07 + Root I= 8 Norm= 1.28D-06 Max= 2.22D-07 + Root I= 9 Norm= 5.35D-06 Max= 1.06D-06 + Root I= 10 Norm= 2.18D-06 Max= 3.27D-07 + New vectors created: 4 + + Right Eigenvector. + + Vector Nr. 93 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 94 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 95 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 96 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 96, NOld= 92, NNew= 4 + Right eigenvalues (eV) at iteration 11 + Root 1 = 12.325659816212 + Root 2 = 15.017327882002 + Root 3 = 18.971670907133 + Root 4 = 18.971670907133 + Root 5 = 20.701555793962 + Root 6 = 24.017594615460 + Root 7 = 25.762788326277 + Root 8 = 25.762788327211 + Root 9 = 27.867310839788 + Root 10 = 29.485470853748 + Norms of the Right Residuals + Root I= 1 Norm= 3.07D-06 Max= 4.42D-07 + Root I= 2 Norm= 3.83D-07 Max= 5.00D-08 + Root I= 3 Norm= 1.68D-07 Max= 2.86D-08 + Root I= 4 Norm= 1.97D-07 Max= 2.76D-08 + Root I= 5 Norm= 1.40D-06 Max= 2.09D-07 + Root I= 6 Norm= 3.56D-06 Max= 5.35D-07 + Root I= 7 Norm= 2.01D-07 Max= 2.52D-08 + Root I= 8 Norm= 2.91D-07 Max= 3.91D-08 + Root I= 9 Norm= 5.35D-06 Max= 1.06D-06 + Root I= 10 Norm= 2.18D-06 Max= 3.27D-07 + New vectors created: 4 + + Right Eigenvector. + + Vector Nr. 97 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 98 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 99 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 100 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 100, NOld= 96, NNew= 4 + Right eigenvalues (eV) at iteration 12 + Root 1 = 12.325659816212 + Root 2 = 15.017327882002 + Root 3 = 18.971670907110 + Root 4 = 18.971670907110 + Root 5 = 20.701555793962 + Root 6 = 24.017594615460 + Root 7 = 25.762788326027 + Root 8 = 25.762788326027 + Root 9 = 27.867310839788 + Root 10 = 29.485470853748 + Norms of the Right Residuals + Root I= 1 Norm= 3.07D-06 Max= 4.42D-07 + Root I= 2 Norm= 3.83D-07 Max= 5.00D-08 + Root I= 3 Norm= 1.63D-07 Max= 2.10D-08 + Root I= 4 Norm= 1.78D-07 Max= 2.61D-08 + Root I= 5 Norm= 1.40D-06 Max= 2.09D-07 + Root I= 6 Norm= 3.56D-06 Max= 5.35D-07 + Root I= 7 Norm= 1.64D-07 Max= 2.22D-08 + Root I= 8 Norm= 2.09D-07 Max= 3.80D-08 + Root I= 9 Norm= 5.35D-06 Max= 1.06D-06 + Root I= 10 Norm= 2.18D-06 Max= 3.27D-07 + New vectors created: 2 + + Right Eigenvector. + + Vector Nr. 101 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 102 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 102, NOld= 100, NNew= 2 + Right eigenvalues (eV) at iteration 13 + Root 1 = 12.325659816212 + Root 2 = 15.017327882002 + Root 3 = 18.971670907110 + Root 4 = 18.971670907110 + Root 5 = 20.701555793962 + Root 6 = 24.017594615460 + Root 7 = 25.762788325279 + Root 8 = 25.762788326289 + Root 9 = 27.867310839788 + Root 10 = 29.485470853748 + Norms of the Right Residuals + Root I= 1 Norm= 3.07D-06 Max= 4.42D-07 + Root I= 2 Norm= 3.83D-07 Max= 5.00D-08 + Root I= 3 Norm= 1.81D-07 Max= 3.16D-08 + Root I= 4 Norm= 1.63D-07 Max= 2.40D-08 + Root I= 5 Norm= 1.40D-06 Max= 2.09D-07 + Root I= 6 Norm= 3.56D-06 Max= 5.35D-07 + Root I= 7 Norm= 1.45D-07 Max= 2.27D-08 + Root I= 8 Norm= 1.79D-07 Max= 2.25D-08 + Root I= 9 Norm= 5.35D-06 Max= 1.06D-06 + Root I= 10 Norm= 2.18D-06 Max= 3.27D-07 + New vectors created: 4 + + Right Eigenvector. + + Vector Nr. 103 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 104 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 105 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 106 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 106, NOld= 102, NNew= 4 + Right eigenvalues (eV) at iteration 14 + Root 1 = 12.325659816212 + Root 2 = 15.017327882002 + Root 3 = 18.971670907078 + Root 4 = 18.971670907078 + Root 5 = 20.701555793962 + Root 6 = 24.017594615460 + Root 7 = 25.762788325607 + Root 8 = 25.762788326346 + Root 9 = 27.867310839788 + Root 10 = 29.485470853749 + Norms of the Right Residuals + Root I= 1 Norm= 3.07D-06 Max= 4.42D-07 + Root I= 2 Norm= 3.83D-07 Max= 5.00D-08 + Root I= 3 Norm= 1.57D-07 Max= 2.44D-08 + Root I= 4 Norm= 1.74D-07 Max= 2.75D-08 + Root I= 5 Norm= 1.40D-06 Max= 2.09D-07 + Root I= 6 Norm= 3.56D-06 Max= 5.35D-07 + Root I= 7 Norm= 1.59D-07 Max= 2.50D-08 + Root I= 8 Norm= 1.80D-07 Max= 2.25D-08 + Root I= 9 Norm= 5.35D-06 Max= 1.06D-06 + Root I= 10 Norm= 2.18D-06 Max= 3.27D-07 + New vectors created: 2 + + Right Eigenvector. + + Vector Nr. 107 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 108 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 108, NOld= 106, NNew= 2 + Right eigenvalues (eV) at iteration 15 + Root 1 = 12.325659816212 + Root 2 = 15.017327882002 + Root 3 = 18.971670907078 + Root 4 = 18.971670907078 + Root 5 = 20.701555793962 + Root 6 = 24.017594615460 + Root 7 = 25.762788325096 + Root 8 = 25.762788326005 + Root 9 = 27.867310839788 + Root 10 = 29.485470853748 + Norms of the Right Residuals + Root I= 1 Norm= 3.07D-06 Max= 4.42D-07 + Root I= 2 Norm= 3.83D-07 Max= 5.00D-08 + Root I= 3 Norm= 1.89D-07 Max= 2.88D-08 + Root I= 4 Norm= 1.74D-07 Max= 2.92D-08 + Root I= 5 Norm= 1.40D-06 Max= 2.09D-07 + Root I= 6 Norm= 3.56D-06 Max= 5.35D-07 + Root I= 7 Norm= 1.28D-07 Max= 2.07D-08 + Root I= 8 Norm= 1.69D-07 Max= 2.52D-08 + Root I= 9 Norm= 5.35D-06 Max= 1.06D-06 + Root I= 10 Norm= 2.18D-06 Max= 3.27D-07 + New vectors created: 3 + + Right Eigenvector. + + Vector Nr. 109 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 110 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 111 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 111, NOld= 108, NNew= 3 + Right eigenvalues (eV) at iteration 16 + Root 1 = 12.325659816212 + Root 2 = 15.017327882002 + Root 3 = 18.971670907071 + Root 4 = 18.971670907071 + Root 5 = 20.701555793962 + Root 6 = 24.017594615460 + Root 7 = 25.762788325003 + Root 8 = 25.762788325426 + Root 9 = 27.867310839788 + Root 10 = 29.485470853748 + Norms of the Right Residuals + Root I= 1 Norm= 3.07D-06 Max= 4.42D-07 + Root I= 2 Norm= 3.83D-07 Max= 5.00D-08 + Root I= 3 Norm= 1.54D-07 Max= 1.97D-08 + Root I= 4 Norm= 1.63D-07 Max= 2.60D-08 + Root I= 5 Norm= 1.40D-06 Max= 2.09D-07 + Root I= 6 Norm= 3.56D-06 Max= 5.35D-07 + Root I= 7 Norm= 1.38D-07 Max= 1.76D-08 + Root I= 8 Norm= 1.71D-07 Max= 2.78D-08 + Root I= 9 Norm= 5.35D-06 Max= 1.06D-06 + Root I= 10 Norm= 2.18D-06 Max= 3.27D-07 + New vectors created: 0 + Final Eigenvalues for Irrep 1: + Root Hartree eV nm + 1 0.452959683322 12.325659816212 100.590304609026 + 2 0.551876668934 15.017327882002 82.560751497337 + 3 0.697196107495 18.971670907071 65.352276111743 + 4 0.697196107495 18.971670907071 65.352276111743 + 5 0.760768210103 20.701555793962 59.891241400400 + 6 0.882630399784 24.017594615460 51.622233419742 + 7 0.946765091297 25.762788325003 48.125298386927 + 8 0.946765091313 25.762788325426 48.125298386137 + 9 1.024104873999 27.867310839788 44.490904865129 + 10 1.083571162897 29.485470853748 42.049247969272 + + ============================================== + + EOM-CCSD transition properties + + ============================================== + + Excitation energies and oscillator strengths: + + ---------------------------------------------- + Excited State 1: Singlet-A 12.3257 eV 100.59 nm f=? + Right Eigenvector + Alpha Singles Amplitudes + I SymI A SymA Value + 1 1 2 1 -0.690325 + Beta Singles Amplitudes + I SymI A SymA Value + 1 1 2 1 -0.690325 + + ---------------------------------------------- + Excited State 2: Singlet-A 15.0173 eV 82.56 nm f=? + Right Eigenvector + Alpha Singles Amplitudes + I SymI A SymA Value + 1 1 3 1 -0.691457 + Beta Singles Amplitudes + I SymI A SymA Value + 1 1 3 1 -0.691457 + Alpha-Beta Doubles Amplitudes + I SymI J SymJ A SymA B SymB Value + 1 1 1 1 3 1 3 1 -0.169664 + + ---------------------------------------------- + Excited State 3: Singlet-A 18.9717 eV 65.35 nm f=? + Right Eigenvector + Alpha Singles Amplitudes + I SymI A SymA Value + 1 1 4 1 -0.364861 + 1 1 5 1 0.590571 + Beta Singles Amplitudes + I SymI A SymA Value + 1 1 4 1 -0.364861 + 1 1 5 1 0.590571 + + ---------------------------------------------- + Excited State 4: Singlet-A 18.9717 eV 65.35 nm f=? + Right Eigenvector + Alpha Singles Amplitudes + I SymI A SymA Value + 1 1 4 1 -0.658386 + 1 1 5 1 -0.220058 + Beta Singles Amplitudes + I SymI A SymA Value + 1 1 4 1 -0.658386 + 1 1 5 1 -0.220058 + + ---------------------------------------------- + Excited State 5: Singlet-A 20.7016 eV 59.89 nm f=? + Right Eigenvector + Alpha Singles Amplitudes + I SymI A SymA Value + 1 1 6 1 -0.690860 + Beta Singles Amplitudes + I SymI A SymA Value + 1 1 6 1 -0.690860 + + ---------------------------------------------- + Excited State 6: Singlet-A 24.0176 eV 51.62 nm f=? + Right Eigenvector + Alpha Singles Amplitudes + I SymI A SymA Value + 1 1 7 1 0.449207 + Beta Singles Amplitudes + I SymI A SymA Value + 1 1 7 1 0.449207 + Alpha-Beta Doubles Amplitudes + I SymI J SymJ A SymA B SymB Value + 1 1 1 1 2 1 2 1 -0.570735 + 1 1 1 1 2 1 6 1 0.326797 + 1 1 1 1 6 1 2 1 0.326797 + 1 1 1 1 6 1 6 1 -0.137240 + + ---------------------------------------------- + Excited State 7: Singlet-A 25.7628 eV 48.13 nm f=? + Right Eigenvector + Alpha Singles Amplitudes + I SymI A SymA Value + 1 1 8 1 0.213990 + 1 1 9 1 -0.615116 + Beta Singles Amplitudes + I SymI A SymA Value + 1 1 8 1 0.213990 + 1 1 9 1 -0.615116 + Alpha-Beta Doubles Amplitudes + I SymI J SymJ A SymA B SymB Value + 1 1 1 1 2 1 4 1 0.203270 + 1 1 1 1 4 1 2 1 0.203270 + 1 1 1 1 4 1 6 1 -0.146031 + 1 1 1 1 6 1 4 1 -0.146031 + + ---------------------------------------------- + Excited State 8: Singlet-A 25.7628 eV 48.13 nm f=? + Right Eigenvector + Alpha Singles Amplitudes + I SymI A SymA Value + 1 1 8 1 0.526591 + 1 1 9 1 0.383226 + Beta Singles Amplitudes + I SymI A SymA Value + 1 1 8 1 0.526591 + 1 1 9 1 0.383226 + Alpha-Beta Doubles Amplitudes + I SymI J SymJ A SymA B SymB Value + 1 1 1 1 2 1 5 1 -0.191961 + 1 1 1 1 5 1 2 1 -0.191961 + 1 1 1 1 5 1 6 1 0.137907 + 1 1 1 1 6 1 5 1 0.137907 + + ---------------------------------------------- + Excited State 9: Singlet-A 27.8673 eV 44.49 nm f=? + Right Eigenvector + Alpha Singles Amplitudes + I SymI A SymA Value + 1 1 7 1 -0.514429 + Beta Singles Amplitudes + I SymI A SymA Value + 1 1 7 1 -0.514429 + Alpha-Beta Doubles Amplitudes + I SymI J SymJ A SymA B SymB Value + 1 1 1 1 2 1 2 1 -0.561340 + 1 1 1 1 2 1 6 1 0.224504 + 1 1 1 1 6 1 2 1 0.224504 + + ---------------------------------------------- + Excited State 10: Singlet-A 29.4855 eV 42.05 nm f=? + Right Eigenvector + Alpha Singles Amplitudes + I SymI A SymA Value + 1 1 12 1 0.111505 + Beta Singles Amplitudes + I SymI A SymA Value + 1 1 12 1 0.111505 + Alpha-Beta Doubles Amplitudes + I SymI J SymJ A SymA B SymB Value + 1 1 1 1 2 1 3 1 0.521081 + 1 1 1 1 3 1 2 1 0.521081 + 1 1 1 1 3 1 6 1 -0.416403 + 1 1 1 1 6 1 3 1 -0.416403 + Total Energy, E(EOM-CCSD) = -0.840857671010E-01 + SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=2 NState= 10 LETran= 350. + Discarding MO integrals. + Leave Link 913 at Fri Dec 4 12:20:51 2020, MaxMem= 33554432 cpu: 7.5 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l108.exe) + Variable Step Value + -------- ---- ----------- + 1 8 1.700754 + Leave Link 108 at Fri Dec 4 12:20:51 2020, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe) + --------------------------------------------------------------------------------------------------- + Z-MATRIX (ANGSTROMS AND DEGREES) + CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J + --------------------------------------------------------------------------------------------------- + 1 1 H + 2 2 H 1 0.900000( 1) + --------------------------------------------------------------------------------------------------- + Z-Matrix orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 0.000000 0.000000 0.900000 + --------------------------------------------------------------------- + Symmetry turned off by external request. + Stoichiometry H2 + Framework group D*H[C*(H.H)] + Deg. of freedom 1 + Full point group D*H NOp 8 + Rotational constants (GHZ): 0.0000000 1238.1607414 1238.1607414 + Leave Link 202 at Fri Dec 4 12:20:52 2020, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) + Standard basis: CC-pVQZ (6D, 10F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + 70 basis functions, 74 primitive gaussians, 70 cartesian basis functions + 1 alpha electrons 1 beta electrons + nuclear repulsion energy 0.5879746762 Hartrees. + IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 + IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 + NAtoms= 2 NActive= 2 NUniq= 2 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 1 integral format. + Two-electron integral symmetry is turned off. + Leave Link 301 at Fri Dec 4 12:20:52 2020, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + NBasis= 70 RedAO= T EigKep= 9.11D-05 NBF= 70 + NBsUse= 70 1.00D-06 EigRej= -1.00D+00 NBFU= 70 + Leave Link 302 at Fri Dec 4 12:20:53 2020, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l308.exe) + Leave Link 308 at Fri Dec 4 12:20:53 2020, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Fri Dec 4 12:20:53 2020, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) + Initial guess from the checkpoint file: "./Gau-33080.chk" + B after Tr= 0.000000 0.000000 0.047243 + Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. + Guess basis will be translated and rotated to current coordinates. + JPrj=2 DoOrth=T DoCkMO=T. + Generating alternative initial guess. + ExpMin= 8.99D-02 ExpMax= 8.26D+01 ExpMxC= 8.26D+01 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 + Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Harris En= -1.17233996398345 + Leave Link 401 at Fri Dec 4 12:20:53 2020, MaxMem= 33554432 cpu: 0.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe) + Closed shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + Two-electron integral symmetry not used. + Keep R1 ints in memory in canonical form, NReq=5071947. + IVT= 34094 IEndB= 34094 NGot= 33554432 MDV= 30431484 + LenX= 30431484 LenY= 30426143 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 2485 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + + Cycle 1 Pass 1 IDiag 1: + E= -1.11884053631071 + DIIS: error= 5.82D-03 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -1.11884053631071 IErMin= 1 ErrMin= 5.82D-03 + ErrMax= 5.82D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.43D-04 BMatP= 3.43D-04 + IDIUse=3 WtCom= 9.42D-01 WtEn= 5.82D-02 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 2.581 Goal= None Shift= 0.000 + GapD= 2.581 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. + RMSDP=1.02D-04 MaxDP=1.48D-03 OVMax= 9.92D-03 + + Cycle 2 Pass 1 IDiag 1: + E= -1.11914621301031 Delta-E= -0.000305676700 Rises=F Damp=F + DIIS: error= 8.32D-04 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -1.11914621301031 IErMin= 2 ErrMin= 8.32D-04 + ErrMax= 8.32D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.30D-06 BMatP= 3.43D-04 + IDIUse=3 WtCom= 9.92D-01 WtEn= 8.32D-03 + Coeff-Com: -0.102D+00 0.110D+01 + Coeff-En: 0.000D+00 0.100D+01 + Coeff: -0.101D+00 0.110D+01 + Gap= 0.674 Goal= None Shift= 0.000 + RMSDP=2.50D-05 MaxDP=3.29D-04 DE=-3.06D-04 OVMax= 1.97D-03 + + Cycle 3 Pass 1 IDiag 1: + E= -1.11915406798295 Delta-E= -0.000007854973 Rises=F Damp=F + DIIS: error= 6.07D-05 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -1.11915406798295 IErMin= 3 ErrMin= 6.07D-05 + ErrMax= 6.07D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.23D-08 BMatP= 4.30D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.183D-01-0.219D+00 0.120D+01 + Coeff: 0.183D-01-0.219D+00 0.120D+01 + Gap= 0.674 Goal= None Shift= 0.000 + RMSDP=5.52D-06 MaxDP=1.26D-04 DE=-7.85D-06 OVMax= 2.99D-04 + + Cycle 4 Pass 1 IDiag 1: + E= -1.11915420397792 Delta-E= -0.000000135995 Rises=F Damp=F + DIIS: error= 5.83D-06 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -1.11915420397792 IErMin= 4 ErrMin= 5.83D-06 + ErrMax= 5.83D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.07D-10 BMatP= 5.23D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.261D-02 0.339D-01-0.236D+00 0.120D+01 + Coeff: -0.261D-02 0.339D-01-0.236D+00 0.120D+01 + Gap= 0.674 Goal= None Shift= 0.000 + RMSDP=9.42D-07 MaxDP=2.65D-05 DE=-1.36D-07 OVMax= 2.95D-05 + + Cycle 5 Pass 1 IDiag 1: + E= -1.11915420523410 Delta-E= -0.000000001256 Rises=F Damp=F + DIIS: error= 3.01D-07 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -1.11915420523410 IErMin= 5 ErrMin= 3.01D-07 + ErrMax= 3.01D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.21D-12 BMatP= 5.07D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.213D-03-0.290D-02 0.220D-01-0.147D+00 0.113D+01 + Coeff: 0.213D-03-0.290D-02 0.220D-01-0.147D+00 0.113D+01 + Gap= 0.674 Goal= None Shift= 0.000 + RMSDP=7.00D-08 MaxDP=2.05D-06 DE=-1.26D-09 OVMax= 1.33D-06 + + Cycle 6 Pass 1 IDiag 1: + E= -1.11915420523686 Delta-E= -0.000000000003 Rises=F Damp=F + DIIS: error= 1.49D-08 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -1.11915420523686 IErMin= 6 ErrMin= 1.49D-08 + ErrMax= 1.49D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.75D-15 BMatP= 1.21D-12 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.117D-04 0.160D-03-0.125D-02 0.896D-02-0.975D-01 0.109D+01 + Coeff: -0.117D-04 0.160D-03-0.125D-02 0.896D-02-0.975D-01 0.109D+01 + Gap= 0.674 Goal= None Shift= 0.000 + RMSDP=2.50D-09 MaxDP=7.02D-08 DE=-2.76D-12 OVMax= 3.98D-08 + + SCF Done: E(RHF) = -1.11915420524 A.U. after 6 cycles + NFock= 6 Conv=0.25D-08 -V/T= 2.1344 + KE= 9.865344415907D-01 PE=-3.300432859979D+00 EE= 6.067695369399D-01 + Leave Link 502 at Fri Dec 4 12:20:55 2020, MaxMem= 33554432 cpu: 0.3 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) + Range of M.O.s used for correlation: 1 70 + NBasis= 70 NAE= 1 NBE= 1 NFC= 0 NFV= 0 + NROrb= 70 NOA= 1 NOB= 1 NVA= 69 NVB= 69 + + **** Warning!!: The largest alpha MO coefficient is 0.53213746D+02 + + Leave Link 801 at Fri Dec 4 12:20:55 2020, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l914.exe) + RHF ground state + Change in basis so generating new CIS guesses. + MDV= 33554432 DFT=F DoStab=F Mixed=F DoRPA=F DoScal=F NonHer=F + Keep R1, R2, and R3 ints in memory in canonical form, NReq=11207707. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 2485 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Making orbital integer symmetry assigments: + 40 initial guesses have been made. + Convergence on wavefunction: 0.001000000000000 + Davidson Disk Diagonalization: ConvIn= 1.00D-03 SkipCon=T Conv= 1.00D-03. + Max sub-space: 200 roots to seek: 40 dimension of matrix: 138 + Iteration 1 Dimension 40 NMult 0 NNew 40 + CISAX will form 40 AO SS matrices at one time. + NMat= 40 NSing= 40 JSym2X= 0. + New state 9 was old state 10 + New state 10 was old state 9 + Excitation Energies [eV] at current iteration: + Root 1 : 11.943228932389530 + Root 2 : 14.815275150020420 + Root 3 : 18.765731616390690 + Root 4 : 18.765731616390700 + Root 5 : 20.121602706086210 + Root 6 : 25.779211883970830 + Root 7 : 26.079420417378480 + Root 8 : 26.079420417378490 + Root 9 : 34.880210607723980 + Root 10 : 35.391042519797310 + Root 11 : 40.966484903934000 + Root 12 : 50.501312748127550 + Root 13 : 50.501312748128210 + Root 14 : 55.061281145084290 + Root 15 : 55.061281145084370 + Root 16 : 58.011583846948670 + Root 17 : 62.204766095925360 + Root 18 : 62.204766095926020 + Root 19 : 67.533914637489640 + Root 20 : 67.533914637489960 + Root 21 : 70.380090919473190 + Root 22 : 70.380090919473450 + Root 23 : 72.750346542549320 + Root 24 : 83.041413825382880 + Root 25 : 89.708748472056660 + Root 26 : 89.708748472057270 + Root 27 : 90.835347509058180 + Root 28 : 94.661659485006410 + Root 29 : 119.505727185228800 + Root 30 : 119.505727185231500 + Root 31 : 120.289172805288500 + Root 32 : 131.026649592646600 + Root 33 : 131.026649592651500 + Root 34 : 132.502210431378300 + Root 35 : 156.753507381665500 + Root 36 : 156.753507381665800 + Root 37 : 159.242494654450200 + Root 38 : 159.242494654450600 + Root 39 : 177.457960505547000 + Root 40 : 177.457960505547700 + Iteration 2 Dimension 67 NMult 40 NNew 27 + CISAX will form 27 AO SS matrices at one time. + NMat= 27 NSing= 27 JSym2X= 0. + Root 1 has converged. + Root 2 has converged. + Root 3 not converged, maximum delta is 0.212940380566168 + Root 4 not converged, maximum delta is 0.212940380566168 + Root 5 has converged. + Root 6 has converged. + Root 7 not converged, maximum delta is 0.077079106911201 + Root 8 not converged, maximum delta is 0.077079106911201 + Root 9 has converged. + Root 10 has converged. + Excitation Energies [eV] at current iteration: + Root 1 : 11.943191961795110 Change is -0.000036970594422 + Root 2 : 14.815166995873780 Change is -0.000108154146639 + Root 3 : 18.765655303909930 Change is -0.000076312480761 + Root 4 : 18.765655303909970 Change is -0.000076312480731 + Root 5 : 20.121456287731730 Change is -0.000146418354487 + Root 6 : 25.779182993903830 Change is -0.000028890066995 + Root 7 : 26.079405852065930 Change is -0.000014565312557 + Root 8 : 26.079405852065950 Change is -0.000014565312539 + Root 9 : 34.880180323736700 Change is -0.000030283987279 + Root 10 : 35.390625710020070 Change is -0.000416809777233 + Root 11 : 40.966131183492480 Change is -0.000353720441529 + Root 12 : 50.500488533133040 Change is -0.000824214994510 + Root 13 : 50.500488533133550 Change is -0.000824214994655 + Root 14 : 55.060832589477880 Change is -0.000448555606414 + Root 15 : 55.060832589478030 Change is -0.000448555606354 + Root 16 : 58.011143861720900 Change is -0.000439985227770 + Root 17 : 62.204568487208980 Change is -0.000197608716371 + Root 18 : 62.204568487209200 Change is -0.000197608716819 + Root 19 : 67.532795550443520 Change is -0.001119087046121 + Root 20 : 67.532795550443770 Change is -0.001119087046194 + Root 21 : 70.379666387919470 Change is -0.000424531553726 + Root 22 : 70.379666387919710 Change is -0.000424531553739 + Root 23 : 72.749985418641320 Change is -0.000361123908011 + Root 24 : 83.039435031385540 Change is -0.001978793997340 + Root 25 : 89.708340351129210 Change is -0.000408120927437 + Root 26 : 89.708340351129280 Change is -0.000408120927993 + Root 27 : 90.833501202104220 Change is -0.001846306953961 + Root 28 : 94.660203483809640 Change is -0.001456001196774 + Root 29 : 119.503190517991200 Change is -0.002536667237619 + Root 30 : 119.503190517993900 Change is -0.002536667237619 + Root 31 : 120.286019257265000 Change is -0.003153548023506 + Root 32 : 131.024970158401800 Change is -0.001679434244819 + Root 33 : 131.024970158406700 Change is -0.001679434244867 + Root 34 : 132.500276189346600 Change is -0.001934242031782 + Root 35 : 156.753507381665500 Change is -0.000000000000048 + Root 36 : 156.753507381665700 Change is -0.000000000000048 + Root 37 : 159.242076503672100 Change is -0.000418150777996 + Root 38 : 159.242076503672500 Change is -0.000418150778189 + Root 39 : 177.457960505547100 Change is 0.000000000000073 + Root 40 : 177.457960505547800 Change is 0.000000000000048 + Convergence achieved on expansion vectors. + *********************************************************************** + Excited states from singles matrix: + *********************************************************************** + + 1PDM for each excited state written to RWF 633 + Ground to excited state transition densities written to RWF 633 + Ground to excited state transition electric dipole moments (Au): + state X Y Z Dip. S. Osc. + 1 0.0000 0.0000 1.4242 2.0284 0.5935 + 2 0.0000 0.0000 0.0000 0.0000 0.0000 + 3 1.1587 0.5024 0.0000 1.5949 0.7332 + 4 0.5024 -1.1587 0.0000 1.5949 0.7332 + 5 0.0000 0.0000 -0.6818 0.4648 0.2291 + 6 0.0000 0.0000 0.0000 0.0000 0.0000 + 7 0.0000 0.0000 0.0000 0.0000 0.0000 + 8 0.0000 0.0000 0.0000 0.0000 0.0000 + 9 0.0000 0.0000 0.0103 0.0001 0.0001 + 10 0.0000 0.0000 0.0000 0.0000 0.0000 + Ground to excited state transition velocity dipole moments (Au): + state X Y Z Dip. S. Osc. + 1 0.0000 0.0000 -0.5046 0.2546 0.3867 + 2 0.0000 0.0000 0.0000 0.0000 0.0000 + 3 -0.6464 -0.2803 0.0000 0.4963 0.4798 + 4 -0.2803 0.6464 0.0000 0.4963 0.4798 + 5 0.0000 0.0000 0.3726 0.1388 0.1252 + 6 0.0000 0.0000 0.0000 0.0000 0.0000 + 7 0.0000 0.0000 0.0000 0.0000 0.0000 + 8 0.0000 0.0000 0.0000 0.0000 0.0000 + 9 0.0000 0.0000 0.0168 0.0003 0.0001 + 10 0.0000 0.0000 0.0000 0.0000 0.0000 + Ground to excited state transition magnetic dipole moments (Au): + state X Y Z + 1 0.0000 0.0000 0.0000 + 2 0.0000 0.0000 0.0000 + 3 0.2383 -0.5496 0.0000 + 4 -0.5496 -0.2383 0.0000 + 5 0.0000 0.0000 0.0000 + 6 0.0000 0.0000 0.0000 + 7 -0.0077 0.2240 0.0000 + 8 -0.2240 -0.0077 0.0000 + 9 0.0000 0.0000 0.0000 + 10 0.0000 0.0000 0.0000 + Ground to excited state transition velocity quadrupole moments (Au): + state XX YY ZZ XY XZ YZ + 1 0.0000 0.0000 -0.8581 0.0000 0.0000 0.0000 + 2 -0.7333 -0.7333 -0.6466 0.0000 0.0000 0.0000 + 3 0.0000 0.0000 0.0000 0.0000 -0.5496 -0.2383 + 4 0.0000 0.0000 0.0000 0.0000 -0.2383 0.5496 + 5 0.0000 0.0000 0.6337 0.0000 0.0000 0.0000 + 6 -0.4175 -0.4175 1.6571 0.0000 0.0000 0.0000 + 7 0.0000 0.0000 0.0000 0.0000 1.2199 0.0418 + 8 0.0000 0.0000 0.0000 0.0000 -0.0418 1.2199 + 9 0.0000 0.0000 0.0286 0.0000 0.0000 0.0000 + 10 0.5959 0.5959 -0.0071 0.0000 0.0000 0.0000 + <0|del|b> * + <0|del|b> * + Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss) + state XX YY ZZ R(velocity) E-M Angle + 1 0.0000 0.0000 0.0000 0.0000 90.00 + 2 0.0000 0.0000 0.0000 0.0000 90.00 + 3 0.0000 0.0000 0.0000 0.0000 90.00 + 4 0.0000 0.0000 0.0000 0.0000 90.00 + 5 0.0000 0.0000 0.0000 0.0000 90.00 + 6 0.0000 0.0000 0.0000 0.0000 90.00 + 7 0.0000 0.0000 0.0000 0.0000 90.00 + 8 0.0000 0.0000 0.0000 0.0000 90.00 + 9 0.0000 0.0000 0.0000 0.0000 90.00 + 10 0.0000 0.0000 0.0000 0.0000 90.00 + 1/2[<0|r|b>* + (<0|rxdel|b>*)*] + Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss) + state XX YY ZZ R(length) + 1 0.0000 0.0000 0.0000 0.0000 + 2 0.0000 0.0000 0.0000 0.0000 + 3 -195.2741 195.2644 0.0000 -0.0032 + 4 195.2644 -195.2741 0.0000 -0.0032 + 5 0.0000 0.0000 0.0000 0.0000 + 6 0.0000 0.0000 0.0000 0.0000 + 7 0.0000 0.0000 0.0000 0.0000 + 8 0.0000 0.0000 0.0000 0.0000 + 9 0.0000 0.0000 0.0000 0.0000 + 10 0.0000 0.0000 0.0000 0.0000 + 1/2[<0|del|b>* + (<0|r|b>*)*] (Au) + state X Y Z Dip. S. Osc.(frdel) + 1 0.0000 0.0000 -0.7186 0.7186 0.4791 + 2 0.0000 0.0000 0.0000 0.0000 0.0000 + 3 -0.7489 -0.1408 0.0000 0.8897 0.5931 + 4 -0.1408 -0.7489 0.0000 0.8897 0.5931 + 5 0.0000 0.0000 -0.2540 0.2540 0.1693 + 6 0.0000 0.0000 0.0000 0.0000 0.0000 + 7 0.0000 0.0000 0.0000 0.0000 0.0000 + 8 0.0000 0.0000 0.0000 0.0000 0.0000 + 9 0.0000 0.0000 0.0002 -0.0002 -0.0001 + 10 0.0000 0.0000 0.0000 0.0000 0.0000 + + Excitation energies and oscillator strengths: + + Excited state symmetry could not be determined. + Excited State 1: Singlet-?Sym 11.9432 eV 103.81 nm f=0.5935 =0.000 + 1 -> 2 0.70541 + + Excited state symmetry could not be determined. + Excited State 2: Singlet-?Sym 14.8152 eV 83.69 nm f=0.0000 =0.000 + 1 -> 3 0.70684 + + Excited state symmetry could not be determined. + Excited State 3: Singlet-?Sym 18.7657 eV 66.07 nm f=0.7332 =0.000 + 1 -> 5 0.69422 + 1 -> 6 0.13388 + + Excited state symmetry could not be determined. + Excited State 4: Singlet-?Sym 18.7657 eV 66.07 nm f=0.7332 =0.000 + 1 -> 5 0.13388 + 1 -> 6 -0.69422 + + Excited state symmetry could not be determined. + Excited State 5: Singlet-?Sym 20.1215 eV 61.62 nm f=0.2291 =0.000 + 1 -> 4 0.70512 + + Excited state symmetry could not be determined. + Excited State 6: Singlet-?Sym 25.7792 eV 48.09 nm f=0.0000 =0.000 + 1 -> 7 0.70457 + + Excited state symmetry could not be determined. + Excited State 7: Singlet-?Sym 26.0794 eV 47.54 nm f=0.0000 =0.000 + 1 -> 8 0.70660 + + Excited state symmetry could not be determined. + Excited State 8: Singlet-?Sym 26.0794 eV 47.54 nm f=0.0000 =0.000 + 1 -> 9 0.70660 + + Excited state symmetry could not be determined. + Excited State 9: Singlet-?Sym 34.8802 eV 35.55 nm f=0.0001 =0.000 + 1 -> 10 0.70620 + + Excited state symmetry could not be determined. + Excited State 10: Singlet-?Sym 35.3906 eV 35.03 nm f=0.0000 =0.000 + 1 -> 11 0.70460 + This state for optimization and/or second-order correction. + Total Energy, E(CIS) = 0.181427414995 + Copying the excited state density for this state as the 1-particle RhoCI density. + SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 10 LETran= 190. + Leave Link 914 at Fri Dec 4 12:20:57 2020, MaxMem= 33554432 cpu: 0.7 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) + Windowed orbitals will be sorted by symmetry type. + Range of M.O.s used for correlation: 1 70 + NBasis= 70 NAE= 1 NBE= 1 NFC= 0 NFV= 0 + NROrb= 70 NOA= 1 NOB= 1 NVA= 69 NVB= 69 + + **** Warning!!: The largest alpha MO coefficient is 0.53213746D+02 + + Leave Link 801 at Fri Dec 4 12:20:57 2020, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe) + Closed-shell transformation, MDV= 33554432 ITran=4 ISComp=1. + Semi-Direct transformation. + ModeAB= 2 MOrb= 1 LenV= 33275795 + LASXX= 166635 LTotXX= 166635 LenRXX= 166635 + LTotAB= 173881 MaxLAS= 173950 LenRXY= 173950 + NonZer= 333270 LenScr= 917504 LnRSAI= 0 + LnScr1= 0 LExtra= 0 Total= 1258089 + MaxDsk= -1 SrtSym= F ITran= 4 + DoSDTr: NPSUse= 1 + JobTyp=0 Pass 1: I= 1 to 1. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Complete sort for second half transformation. + Second half transformation complete. + Spin components of T(2) and E(2): + alpha-alpha T2 = 0.0000000000D+00 E2= 0.0000000000D+00 + alpha-beta T2 = 0.1252769699D-01 E2= -0.3395046299D-01 + beta-beta T2 = 0.0000000000D+00 E2= 0.0000000000D+00 + ANorm= 0.1006244353D+01 + E2 = -0.3395046299D-01 EUMP2 = -0.11531046682301D+01 + Leave Link 804 at Fri Dec 4 12:20:58 2020, MaxMem= 33554432 cpu: 0.3 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe) + CIDS: MDV= 33554432. + IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0 + Using DD3R+UMP44R for 1st iteration, S=T. + Using DD4RQ for 2nd and later iterations. + Keep R2 and R3 ints in memory in canonical form, NReq=8119048. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 2485 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Coupled Cluster theory with single and double substitutions + =========================================================== + Iterations= 50 Convergence= 0.100D-07 + Iteration Nr. 1 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + MP4(R+Q)= 0.42532111D-03 + Maximum subspace dimension= 5 + Norm of the A-vectors is 3.1641537D-02 conv= 1.00D-06. + RLE energy= -0.0402929921 + E3= -0.57733792D-02 EUMP3= -0.11588780475D+01 + E4(DQ)= -0.18047136D-02 UMP4(DQ)= -0.11606827610D+01 + E4(SDQ)= -0.19406141D-02 UMP4(SDQ)= -0.11608186616D+01 + VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: + DE(Corr)= -0.39294614E-01 E(Corr)= -1.1584488189 + NORM(A)= 0.10102906D+01 + Iteration Nr. 2 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Norm of the A-vectors is 9.6986177D-03 conv= 1.00D-06. + RLE energy= -0.0425918194 + DE(Corr)= -0.41767420E-01 E(CORR)= -1.1609216254 Delta=-2.47D-03 + NORM(A)= 0.10120925D+01 + Iteration Nr. 3 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Norm of the A-vectors is 1.8781149D-03 conv= 1.00D-06. + RLE energy= -0.0426577985 + DE(Corr)= -0.42576819E-01 E(CORR)= -1.1617310243 Delta=-8.09D-04 + NORM(A)= 0.10122891D+01 + Iteration Nr. 4 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Norm of the A-vectors is 3.0269721D-04 conv= 1.00D-06. + RLE energy= -0.0426757276 + DE(Corr)= -0.42666559E-01 E(CORR)= -1.1618207644 Delta=-8.97D-05 + NORM(A)= 0.10123163D+01 + Iteration Nr. 5 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Norm of the A-vectors is 3.2504385D-05 conv= 1.00D-06. + RLE energy= -0.0426737987 + DE(Corr)= -0.42674308E-01 E(CORR)= -1.1618285129 Delta=-7.75D-06 + NORM(A)= 0.10123154D+01 + Iteration Nr. 6 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Norm of the A-vectors is 4.5406764D-06 conv= 1.00D-06. + RLE energy= -0.0426738739 + DE(Corr)= -0.42673833E-01 E(CORR)= -1.1618280380 Delta= 4.75D-07 + NORM(A)= 0.10123153D+01 + Iteration Nr. 7 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Norm of the A-vectors is 8.4437282D-07 conv= 1.00D-06. + RLE energy= -0.0426738461 + DE(Corr)= -0.42673843E-01 E(CORR)= -1.1618280485 Delta=-1.05D-08 + NORM(A)= 0.10123153D+01 + Iteration Nr. 8 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Norm of the A-vectors is 1.7555754D-07 conv= 1.00D-06. + RLE energy= -0.0426738435 + DE(Corr)= -0.42673843E-01 E(CORR)= -1.1618280481 Delta= 3.93D-10 + NORM(A)= 0.10123153D+01 + CI/CC converged in 8 iterations to DelEn= 3.93D-10 Conv= 1.00D-08 ErrA1= 1.76D-07 Conv= 1.00D-06 + Largest amplitude= 6.16D-02 + + Z-AMPLITUDE ITERATIONS + + + ====================================== + + EOM-CCSD + + ====================================== + + Processing Closed Shell Singlets + + ***************************************************** + Starting Irrep 1 + Dimension of the space: + Singles AA= 69, Singles BB= 69, Doubles AA= 0, + Doubles AB= 4761, Doubles BB= 0, Total= 4830 + EnOnly = T DoTwo = F, DoSame = F, DoRgt = T, DoLft = F, DoTrip = F, + MSek = 10, InMSek = 10, MConv = 10, MaxMI = 200, Conv = 1.00D-05 + + Right Eigenvector. + + Vector Nr. 1 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 2 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 3 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 4 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 5 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 6 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 7 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 8 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 9 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 10 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 10, NOld= 0, NNew= 10 + Right eigenvalues (eV) at iteration 1 + Root 1 = 13.080539730411 + Root 2 = 15.924013164350 + Root 3 = 19.884874396770 + Root 4 = 19.884874396770 + Root 5 = 21.284851570362 + Root 6 = 26.917861270130 + Root 7 = 27.208486155038 + Root 8 = 27.208486155038 + Root 9 = 36.013026770728 + Root 10 = 36.526243162607 + Right complex eigenvalues found among the MSek states: 4 + Norms of the Right Residuals + Root I= 1 Norm= 3.79D-01 Max= 9.94D-02 + Root I= 2 Norm= 3.54D-01 Max= 1.65D-01 + Root I= 3 Norm= 3.96D-01 Max= 1.18D-01 + Root I= 4 Norm= 3.96D-01 Max= 1.21D-01 + Root I= 5 Norm= 4.86D-01 Max= 1.04D-01 + Root I= 6 Norm= 3.84D-01 Max= 1.24D-01 + Root I= 7 Norm= 3.60D-01 Max= 9.01D-02 + Root I= 8 Norm= 3.60D-01 Max= 8.72D-02 + Root I= 9 Norm= 3.41D-01 Max= 8.02D-02 + Root I= 10 Norm= 4.72D-01 Max= 1.08D-01 + Root I= 11 Norm= 8.33D-01 Max= 7.10D-01 + Root I= 12 Norm= 8.33D-01 Max= 7.25D-01 + Root I= 13 Norm= 1.07D+00 Max= 9.89D-01 + Root I= 14 Norm= 1.07D+00 Max= 9.57D-01 + New vectors created: 14 + + Right Eigenvector. + + Vector Nr. 11 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 12 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 13 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 14 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 15 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 16 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 17 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 18 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 19 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 20 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 21 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 22 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 23 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 24 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 24, NOld= 10, NNew= 14 + Right eigenvalues (eV) at iteration 2 + Root 1 = 11.990467339021 + Root 2 = 14.868162702238 + Root 3 = 18.742931055382 + Root 4 = 18.742931055382 + Root 5 = 20.167818990281 + Root 6 = 24.696080079367 + Root 7 = 25.521156560458 + Root 8 = 25.521156560458 + Root 9 = 30.765712872877 + Root 10 = 34.299204426535 + Right complex eigenvalues found among the MSek states: 4 + Norms of the Right Residuals + Root I= 1 Norm= 1.02D-01 Max= 2.12D-02 + Root I= 2 Norm= 1.22D-01 Max= 2.67D-02 + Root I= 3 Norm= 8.99D-02 Max= 2.43D-02 + Root I= 4 Norm= 8.99D-02 Max= 2.41D-02 + Root I= 5 Norm= 1.28D-01 Max= 1.84D-02 + Root I= 6 Norm= 2.99D-01 Max= 8.14D-02 + Root I= 7 Norm= 1.64D-01 Max= 6.49D-02 + Root I= 8 Norm= 1.64D-01 Max= 7.61D-02 + Root I= 9 Norm= 4.55D-01 Max= 1.32D-01 + Root I= 10 Norm= 2.70D-01 Max= 6.90D-02 + Root I= 11 Norm= 7.00D-01 Max= 6.65D-01 + Root I= 12 Norm= 7.00D-01 Max= 6.72D-01 + Root I= 13 Norm= 1.08D+00 Max= 9.55D-01 + Root I= 14 Norm= 1.08D+00 Max= 7.06D-01 + New vectors created: 14 + + Right Eigenvector. + + Vector Nr. 25 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 26 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 27 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 28 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 29 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 30 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 31 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 32 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 33 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 34 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 35 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 36 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 37 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 38 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 38, NOld= 24, NNew= 14 + Right eigenvalues (eV) at iteration 3 + Root 1 = 11.939656378974 + Root 2 = 14.809842325841 + Root 3 = 18.695593397682 + Root 4 = 18.695593397682 + Root 5 = 20.103537640359 + Root 6 = 23.085899690746 + Root 7 = 25.198959114641 + Root 8 = 25.198959114641 + Root 9 = 27.243322628339 + Root 10 = 29.506399922087 + Right complex eigenvalues found among the MSek states: 4 + Norms of the Right Residuals + Root I= 1 Norm= 1.72D-02 Max= 3.46D-03 + Root I= 2 Norm= 2.58D-02 Max= 5.42D-03 + Root I= 3 Norm= 1.58D-02 Max= 4.42D-03 + Root I= 4 Norm= 1.58D-02 Max= 3.72D-03 + Root I= 5 Norm= 3.40D-02 Max= 5.86D-03 + Root I= 6 Norm= 1.60D-01 Max= 3.93D-02 + Root I= 7 Norm= 5.95D-02 Max= 1.75D-02 + Root I= 8 Norm= 5.95D-02 Max= 1.76D-02 + Root I= 9 Norm= 1.56D-01 Max= 3.17D-02 + Root I= 10 Norm= 3.32D-01 Max= 5.34D-02 + Root I= 11 Norm= 7.28D-01 Max= 6.67D-01 + Root I= 12 Norm= 7.28D-01 Max= 5.02D-01 + Root I= 13 Norm= 1.08D+00 Max= 7.47D-01 + Root I= 14 Norm= 1.08D+00 Max= 8.77D-01 + New vectors created: 14 + + Right Eigenvector. + + Vector Nr. 39 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 40 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 41 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 42 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 43 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 44 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 45 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 46 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 47 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 48 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 49 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 50 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 51 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 52 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 52, NOld= 38, NNew= 14 + Right eigenvalues (eV) at iteration 4 + Root 1 = 11.938236672186 + Root 2 = 14.808305503946 + Root 3 = 18.695049227987 + Root 4 = 18.695049227987 + Root 5 = 20.100884271708 + Root 6 = 22.880520504397 + Root 7 = 25.182421226087 + Root 8 = 25.182421226087 + Root 9 = 27.056050878421 + Root 10 = 28.410182569965 + Right complex eigenvalues found among the MSek states: 4 + Norms of the Right Residuals + Root I= 1 Norm= 2.86D-03 Max= 5.13D-04 + Root I= 2 Norm= 4.86D-03 Max= 9.49D-04 + Root I= 3 Norm= 2.41D-03 Max= 3.02D-04 + Root I= 4 Norm= 2.41D-03 Max= 3.33D-04 + Root I= 5 Norm= 6.92D-03 Max= 1.17D-03 + Root I= 6 Norm= 4.26D-02 Max= 6.50D-03 + Root I= 7 Norm= 1.12D-02 Max= 2.57D-03 + Root I= 8 Norm= 1.12D-02 Max= 2.70D-03 + Root I= 9 Norm= 3.98D-02 Max= 7.65D-03 + Root I= 10 Norm= 8.30D-02 Max= 1.46D-02 + Root I= 11 Norm= 7.12D-01 Max= 6.46D-01 + Root I= 12 Norm= 7.12D-01 Max= 5.27D-01 + Root I= 13 Norm= 9.43D-01 Max= 7.15D-01 + Root I= 14 Norm= 9.43D-01 Max= 7.38D-01 + New vectors created: 14 + + Right Eigenvector. + + Vector Nr. 53 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 54 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 55 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 56 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 57 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 58 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 59 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 60 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 61 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 62 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 63 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 64 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 65 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 66 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 66, NOld= 52, NNew= 14 + Right eigenvalues (eV) at iteration 5 + Root 1 = 11.938178835711 + Root 2 = 14.808169621075 + Root 3 = 18.695022212486 + Root 4 = 18.695022212486 + Root 5 = 20.100612700956 + Root 6 = 22.868443884995 + Root 7 = 25.180693041550 + Root 8 = 25.180693041550 + Root 9 = 27.046426584479 + Root 10 = 28.328327760034 + Right complex eigenvalues found among the MSek states: 2 + Norms of the Right Residuals + Root I= 1 Norm= 3.98D-04 Max= 6.58D-05 + Root I= 2 Norm= 6.59D-04 Max= 1.04D-04 + Root I= 3 Norm= 2.55D-04 Max= 4.98D-05 + Root I= 4 Norm= 2.55D-04 Max= 5.14D-05 + Root I= 5 Norm= 1.18D-03 Max= 2.45D-04 + Root I= 6 Norm= 8.84D-03 Max= 1.74D-03 + Root I= 7 Norm= 2.60D-03 Max= 7.25D-04 + Root I= 8 Norm= 2.60D-03 Max= 7.32D-04 + Root I= 9 Norm= 1.17D-02 Max= 2.35D-03 + Root I= 10 Norm= 1.83D-02 Max= 3.53D-03 + Root I= 11 Norm= 1.03D+00 Max= 8.14D-01 + Root I= 12 Norm= 1.03D+00 Max= 6.88D-01 + New vectors created: 12 + + Right Eigenvector. + + Vector Nr. 67 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 68 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 69 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 70 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 71 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 72 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 73 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 74 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 75 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 76 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 77 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 78 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 78, NOld= 66, NNew= 12 + Right eigenvalues (eV) at iteration 6 + Root 1 = 11.938179576411 + Root 2 = 14.808181899228 + Root 3 = 18.695024762686 + Root 4 = 18.695024762686 + Root 5 = 20.100649382294 + Root 6 = 22.868896951707 + Root 7 = 25.180535247391 + Root 8 = 25.180535247391 + Root 9 = 27.046342333204 + Root 10 = 28.325127221937 + Right complex eigenvalues found among the MSek states: 2 + Norms of the Right Residuals + Root I= 1 Norm= 4.88D-05 Max= 8.19D-06 + Root I= 2 Norm= 8.84D-05 Max= 1.30D-05 + Root I= 3 Norm= 3.52D-05 Max= 5.99D-06 + Root I= 4 Norm= 3.52D-05 Max= 6.47D-06 + Root I= 5 Norm= 1.93D-04 Max= 3.10D-05 + Root I= 6 Norm= 1.70D-03 Max= 2.70D-04 + Root I= 7 Norm= 5.15D-04 Max= 6.58D-05 + Root I= 8 Norm= 5.15D-04 Max= 6.28D-05 + Root I= 9 Norm= 3.09D-03 Max= 4.95D-04 + Root I= 10 Norm= 3.31D-03 Max= 5.13D-04 + Root I= 11 Norm= 1.04D+00 Max= 7.19D-01 + Root I= 12 Norm= 1.04D+00 Max= 8.12D-01 + New vectors created: 12 + + Right Eigenvector. + + Vector Nr. 79 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 80 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 81 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 82 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 83 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 84 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 85 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 86 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 87 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 88 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 89 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 90 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 90, NOld= 78, NNew= 12 + Right eigenvalues (eV) at iteration 7 + Root 1 = 11.938179390026 + Root 2 = 14.808180152103 + Root 3 = 18.695025384282 + Root 4 = 18.695025384282 + Root 5 = 20.100647891599 + Root 6 = 22.868823058362 + Root 7 = 25.180545203852 + Root 8 = 25.180545203852 + Root 9 = 27.046356173834 + Root 10 = 28.323976456117 + Right complex eigenvalues found among the MSek states: 2 + Norms of the Right Residuals + Root I= 1 Norm= 5.78D-06 Max= 9.69D-07 + Root I= 2 Norm= 1.14D-05 Max= 1.74D-06 + Root I= 3 Norm= 6.13D-06 Max= 8.60D-07 + Root I= 4 Norm= 6.12D-06 Max= 1.04D-06 + Root I= 5 Norm= 2.10D-05 Max= 3.08D-06 + Root I= 6 Norm= 2.54D-04 Max= 4.31D-05 + Root I= 7 Norm= 5.79D-05 Max= 1.29D-05 + Root I= 8 Norm= 5.79D-05 Max= 1.20D-05 + Root I= 9 Norm= 4.31D-04 Max= 8.29D-05 + Root I= 10 Norm= 5.66D-04 Max= 1.06D-04 + Root I= 11 Norm= 1.05D+00 Max= 6.61D-01 + Root I= 12 Norm= 1.05D+00 Max= 8.75D-01 + New vectors created: 11 + + Right Eigenvector. + + Vector Nr. 91 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 92 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 93 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 94 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 95 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 96 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 97 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 98 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 99 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 100 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 101 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 101, NOld= 90, NNew= 11 + Right eigenvalues (eV) at iteration 8 + Root 1 = 11.938179330664 + Root 2 = 14.808179955997 + Root 3 = 18.695025542753 + Root 4 = 18.695025542753 + Root 5 = 20.100647557766 + Root 6 = 22.868825614733 + Root 7 = 25.180544642041 + Root 8 = 25.180544642041 + Root 9 = 27.046362042755 + Root 10 = 28.323740921925 + Norms of the Right Residuals + Root I= 1 Norm= 3.21D-06 Max= 5.47D-07 + Root I= 2 Norm= 1.49D-06 Max= 3.14D-07 + Root I= 3 Norm= 8.62D-07 Max= 1.38D-07 + Root I= 4 Norm= 8.49D-07 Max= 1.31D-07 + Root I= 5 Norm= 2.86D-06 Max= 4.56D-07 + Root I= 6 Norm= 3.82D-05 Max= 7.65D-06 + Root I= 7 Norm= 6.18D-06 Max= 1.28D-06 + Root I= 8 Norm= 6.18D-06 Max= 1.00D-06 + Root I= 9 Norm= 6.36D-05 Max= 1.51D-05 + Root I= 10 Norm= 1.09D-04 Max= 1.72D-05 + New vectors created: 7 + + Right Eigenvector. + + Vector Nr. 102 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 103 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 104 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 105 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 106 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 107 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 108 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 108, NOld= 101, NNew= 7 + Right eigenvalues (eV) at iteration 9 + Root 1 = 11.938179353434 + Root 2 = 14.808179952423 + Root 3 = 18.695025562999 + Root 4 = 18.695025563176 + Root 5 = 20.100647425788 + Root 6 = 22.868825497859 + Root 7 = 25.180544643860 + Root 8 = 25.180544643860 + Root 9 = 27.046363899599 + Root 10 = 28.323694839403 + Norms of the Right Residuals + Root I= 1 Norm= 3.14D-06 Max= 4.90D-07 + Root I= 2 Norm= 4.68D-07 Max= 5.72D-08 + Root I= 3 Norm= 2.84D-07 Max= 2.95D-08 + Root I= 4 Norm= 2.58D-07 Max= 3.29D-08 + Root I= 5 Norm= 1.65D-06 Max= 2.17D-07 + Root I= 6 Norm= 4.20D-06 Max= 8.81D-07 + Root I= 7 Norm= 1.06D-06 Max= 1.53D-07 + Root I= 8 Norm= 1.07D-06 Max= 1.63D-07 + Root I= 9 Norm= 8.28D-06 Max= 1.79D-06 + Root I= 10 Norm= 2.01D-05 Max= 2.90D-06 + New vectors created: 5 + + Right Eigenvector. + + Vector Nr. 109 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 110 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 111 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 112 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 113 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 113, NOld= 108, NNew= 5 + Right eigenvalues (eV) at iteration 10 + Root 1 = 11.938179343546 + Root 2 = 14.808179952424 + Root 3 = 18.695025562753 + Root 4 = 18.695025562753 + Root 5 = 20.100647409822 + Root 6 = 22.868825497859 + Root 7 = 25.180544681072 + Root 8 = 25.180544681072 + Root 9 = 27.046363899599 + Root 10 = 28.323692605001 + Norms of the Right Residuals + Root I= 1 Norm= 3.11D-06 Max= 4.65D-07 + Root I= 2 Norm= 4.68D-07 Max= 5.72D-08 + Root I= 3 Norm= 1.92D-07 Max= 3.16D-08 + Root I= 4 Norm= 1.96D-07 Max= 2.47D-08 + Root I= 5 Norm= 1.57D-06 Max= 2.15D-07 + Root I= 6 Norm= 4.20D-06 Max= 8.81D-07 + Root I= 7 Norm= 2.74D-07 Max= 3.42D-08 + Root I= 8 Norm= 1.92D-07 Max= 2.04D-08 + Root I= 9 Norm= 8.28D-06 Max= 1.79D-06 + Root I= 10 Norm= 2.02D-06 Max= 3.19D-07 + New vectors created: 4 + + Right Eigenvector. + + Vector Nr. 114 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 115 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 116 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 117 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 117, NOld= 113, NNew= 4 + Right eigenvalues (eV) at iteration 11 + Root 1 = 11.938179343546 + Root 2 = 14.808179952424 + Root 3 = 18.695025562244 + Root 4 = 18.695025562698 + Root 5 = 20.100647409822 + Root 6 = 22.868825497859 + Root 7 = 25.180544683770 + Root 8 = 25.180544684447 + Root 9 = 27.046363899599 + Root 10 = 28.323692605001 + Norms of the Right Residuals + Root I= 1 Norm= 3.11D-06 Max= 4.65D-07 + Root I= 2 Norm= 4.68D-07 Max= 5.72D-08 + Root I= 3 Norm= 2.06D-07 Max= 3.16D-08 + Root I= 4 Norm= 2.26D-07 Max= 3.23D-08 + Root I= 5 Norm= 1.57D-06 Max= 2.15D-07 + Root I= 6 Norm= 4.20D-06 Max= 8.81D-07 + Root I= 7 Norm= 1.89D-07 Max= 1.81D-08 + Root I= 8 Norm= 1.92D-07 Max= 2.17D-08 + Root I= 9 Norm= 8.28D-06 Max= 1.79D-06 + Root I= 10 Norm= 2.02D-06 Max= 3.19D-07 + New vectors created: 4 + + Right Eigenvector. + + Vector Nr. 118 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 119 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 120 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 121 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 121, NOld= 117, NNew= 4 + Right eigenvalues (eV) at iteration 12 + Root 1 = 11.938179343546 + Root 2 = 14.808179952423 + Root 3 = 18.695025562526 + Root 4 = 18.695025562526 + Root 5 = 20.100647409822 + Root 6 = 22.868825497859 + Root 7 = 25.180544684075 + Root 8 = 25.180544684575 + Root 9 = 27.046363899599 + Root 10 = 28.323692605001 + Norms of the Right Residuals + Root I= 1 Norm= 3.11D-06 Max= 4.65D-07 + Root I= 2 Norm= 4.68D-07 Max= 5.72D-08 + Root I= 3 Norm= 1.85D-07 Max= 2.60D-08 + Root I= 4 Norm= 2.07D-07 Max= 3.98D-08 + Root I= 5 Norm= 1.57D-06 Max= 2.15D-07 + Root I= 6 Norm= 4.20D-06 Max= 8.81D-07 + Root I= 7 Norm= 1.63D-07 Max= 1.99D-08 + Root I= 8 Norm= 1.77D-07 Max= 1.97D-08 + Root I= 9 Norm= 8.28D-06 Max= 1.79D-06 + Root I= 10 Norm= 2.02D-06 Max= 3.19D-07 + New vectors created: 2 + + Right Eigenvector. + + Vector Nr. 122 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 123 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 123, NOld= 121, NNew= 2 + Right eigenvalues (eV) at iteration 13 + Root 1 = 11.938179343546 + Root 2 = 14.808179952424 + Root 3 = 18.695025562567 + Root 4 = 18.695025562567 + Root 5 = 20.100647409822 + Root 6 = 22.868825497859 + Root 7 = 25.180544684075 + Root 8 = 25.180544684575 + Root 9 = 27.046363899599 + Root 10 = 28.323692605001 + Norms of the Right Residuals + Root I= 1 Norm= 3.11D-06 Max= 4.65D-07 + Root I= 2 Norm= 4.68D-07 Max= 5.72D-08 + Root I= 3 Norm= 1.72D-07 Max= 2.66D-08 + Root I= 4 Norm= 1.55D-07 Max= 2.23D-08 + Root I= 5 Norm= 1.57D-06 Max= 2.15D-07 + Root I= 6 Norm= 4.20D-06 Max= 8.81D-07 + Root I= 7 Norm= 1.63D-07 Max= 1.99D-08 + Root I= 8 Norm= 1.77D-07 Max= 1.97D-08 + Root I= 9 Norm= 8.28D-06 Max= 1.79D-06 + Root I= 10 Norm= 2.02D-06 Max= 3.19D-07 + New vectors created: 1 + + Right Eigenvector. + + Vector Nr. 124 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 124, NOld= 123, NNew= 1 + Right eigenvalues (eV) at iteration 14 + Root 1 = 11.938179343546 + Root 2 = 14.808179952424 + Root 3 = 18.695025562580 + Root 4 = 18.695025562580 + Root 5 = 20.100647409821 + Root 6 = 22.868825497859 + Root 7 = 25.180544684075 + Root 8 = 25.180544684575 + Root 9 = 27.046363899599 + Root 10 = 28.323692605001 + Norms of the Right Residuals + Root I= 1 Norm= 3.11D-06 Max= 4.65D-07 + Root I= 2 Norm= 4.68D-07 Max= 5.72D-08 + Root I= 3 Norm= 1.39D-07 Max= 2.18D-08 + Root I= 4 Norm= 1.74D-07 Max= 2.82D-08 + Root I= 5 Norm= 1.57D-06 Max= 2.15D-07 + Root I= 6 Norm= 4.20D-06 Max= 8.81D-07 + Root I= 7 Norm= 1.63D-07 Max= 1.99D-08 + Root I= 8 Norm= 1.77D-07 Max= 1.97D-08 + Root I= 9 Norm= 8.28D-06 Max= 1.79D-06 + Root I= 10 Norm= 2.02D-06 Max= 3.19D-07 + New vectors created: 0 + Final Eigenvalues for Irrep 1: + Root Hartree eV nm + 1 0.438720037347 11.938179343546 103.855189283133 + 2 0.544190623614 14.808179952424 83.726823917823 + 3 0.687029577710 18.695025562580 66.319346356052 + 4 0.687029577710 18.695025562580 66.319346356052 + 5 0.738685232360 20.100647409821 61.681688661142 + 6 0.840413909675 22.868825497859 54.215371731096 + 7 0.925368030277 25.180544684075 49.238088014994 + 8 0.925368030295 25.180544684575 49.238088014017 + 9 0.993935627760 27.046363899599 45.841351540729 + 10 1.040876595995 28.323692605001 43.774019606507 + + ============================================== + + EOM-CCSD transition properties + + ============================================== + + Excitation energies and oscillator strengths: + + ---------------------------------------------- + Excited State 1: Singlet-A 11.9382 eV 103.86 nm f=? + Right Eigenvector + Alpha Singles Amplitudes + I SymI A SymA Value + 1 1 2 1 -0.691008 + Beta Singles Amplitudes + I SymI A SymA Value + 1 1 2 1 -0.691008 + + ---------------------------------------------- + Excited State 2: Singlet-A 14.8082 eV 83.73 nm f=? + Right Eigenvector + Alpha Singles Amplitudes + I SymI A SymA Value + 1 1 3 1 0.691218 + Beta Singles Amplitudes + I SymI A SymA Value + 1 1 3 1 0.691218 + Alpha-Beta Doubles Amplitudes + I SymI J SymJ A SymA B SymB Value + 1 1 1 1 3 1 3 1 0.168867 + + ---------------------------------------------- + Excited State 3: Singlet-A 18.6950 eV 66.32 nm f=? + Right Eigenvector + Alpha Singles Amplitudes + I SymI A SymA Value + 1 1 5 1 -0.181665 + 1 1 6 1 -0.669923 + Beta Singles Amplitudes + I SymI A SymA Value + 1 1 5 1 -0.181665 + 1 1 6 1 -0.669923 + + ---------------------------------------------- + Excited State 4: Singlet-A 18.6950 eV 66.32 nm f=? + Right Eigenvector + Alpha Singles Amplitudes + I SymI A SymA Value + 1 1 5 1 -0.632036 + 1 1 6 1 0.286930 + Beta Singles Amplitudes + I SymI A SymA Value + 1 1 5 1 -0.632036 + 1 1 6 1 0.286930 + + ---------------------------------------------- + Excited State 5: Singlet-A 20.1006 eV 61.68 nm f=? + Right Eigenvector + Alpha Singles Amplitudes + I SymI A SymA Value + 1 1 4 1 0.689639 + Beta Singles Amplitudes + I SymI A SymA Value + 1 1 4 1 0.689639 + Alpha-Beta Doubles Amplitudes + I SymI J SymJ A SymA B SymB Value + 1 1 1 1 2 1 3 1 0.100935 + 1 1 1 1 3 1 2 1 0.100935 + + ---------------------------------------------- + Excited State 6: Singlet-A 22.8688 eV 54.22 nm f=? + Right Eigenvector + Alpha Singles Amplitudes + I SymI A SymA Value + 1 1 7 1 0.390779 + Beta Singles Amplitudes + I SymI A SymA Value + 1 1 7 1 0.390779 + Alpha-Beta Doubles Amplitudes + I SymI J SymJ A SymA B SymB Value + 1 1 1 1 2 1 2 1 -0.637262 + 1 1 1 1 2 1 4 1 0.343206 + 1 1 1 1 4 1 2 1 0.343206 + 1 1 1 1 4 1 4 1 -0.128176 + + ---------------------------------------------- + Excited State 7: Singlet-A 25.1805 eV 49.24 nm f=? + Right Eigenvector + Alpha Singles Amplitudes + I SymI A SymA Value + 1 1 8 1 0.572308 + 1 1 9 1 0.286647 + Beta Singles Amplitudes + I SymI A SymA Value + 1 1 8 1 0.572308 + 1 1 9 1 0.286647 + Alpha-Beta Doubles Amplitudes + I SymI J SymJ A SymA B SymB Value + 1 1 1 1 2 1 5 1 -0.220830 + 1 1 1 1 4 1 5 1 0.149997 + 1 1 1 1 5 1 2 1 -0.220830 + 1 1 1 1 5 1 4 1 0.149997 + + ---------------------------------------------- + Excited State 8: Singlet-A 25.1805 eV 49.24 nm f=? + Right Eigenvector + Alpha Singles Amplitudes + I SymI A SymA Value + 1 1 8 1 -0.179015 + 1 1 9 1 0.614538 + Beta Singles Amplitudes + I SymI A SymA Value + 1 1 8 1 -0.179015 + 1 1 9 1 0.614538 + Alpha-Beta Doubles Amplitudes + I SymI J SymJ A SymA B SymB Value + 1 1 1 1 2 1 6 1 -0.229279 + 1 1 1 1 4 1 6 1 0.155735 + 1 1 1 1 6 1 2 1 -0.229279 + 1 1 1 1 6 1 4 1 0.155735 + + ---------------------------------------------- + Excited State 9: Singlet-A 27.0464 eV 45.84 nm f=? + Right Eigenvector + Alpha Singles Amplitudes + I SymI A SymA Value + 1 1 7 1 0.558945 + Beta Singles Amplitudes + I SymI A SymA Value + 1 1 7 1 0.558945 + Alpha-Beta Doubles Amplitudes + I SymI J SymJ A SymA B SymB Value + 1 1 1 1 2 1 2 1 0.508118 + 1 1 1 1 2 1 4 1 -0.176567 + 1 1 1 1 4 1 2 1 -0.176567 + + ---------------------------------------------- + Excited State 10: Singlet-A 28.3237 eV 43.77 nm f=? + Right Eigenvector + Alpha Singles Amplitudes + I SymI A SymA Value + 1 1 12 1 -0.105622 + Beta Singles Amplitudes + I SymI A SymA Value + 1 1 12 1 -0.105622 + Alpha-Beta Doubles Amplitudes + I SymI J SymJ A SymA B SymB Value + 1 1 1 1 2 1 3 1 -0.527195 + 1 1 1 1 3 1 2 1 -0.527195 + 1 1 1 1 3 1 4 1 0.408962 + 1 1 1 1 4 1 3 1 0.408962 + Total Energy, E(EOM-CCSD) = -0.120951452095 + SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=2 NState= 10 LETran= 350. + Discarding MO integrals. + Leave Link 913 at Fri Dec 4 12:21:56 2020, MaxMem= 33554432 cpu: 8.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l108.exe) + Variable Step Value + -------- ---- ----------- + 1 9 1.795240 + Leave Link 108 at Fri Dec 4 12:21:57 2020, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe) + --------------------------------------------------------------------------------------------------- + Z-MATRIX (ANGSTROMS AND DEGREES) + CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J + --------------------------------------------------------------------------------------------------- + 1 1 H + 2 2 H 1 0.950000( 1) + --------------------------------------------------------------------------------------------------- + Z-Matrix orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 0.000000 0.000000 0.950000 + --------------------------------------------------------------------- + Symmetry turned off by external request. + Stoichiometry H2 + Framework group D*H[C*(H.H)] + Deg. of freedom 1 + Full point group D*H NOp 8 + Rotational constants (GHZ): 0.0000000 1111.2578400 1111.2578400 + Leave Link 202 at Fri Dec 4 12:21:57 2020, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) + Standard basis: CC-pVQZ (6D, 10F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + 70 basis functions, 74 primitive gaussians, 70 cartesian basis functions + 1 alpha electrons 1 beta electrons + nuclear repulsion energy 0.5570286406 Hartrees. + IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 + IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 + NAtoms= 2 NActive= 2 NUniq= 2 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 1 integral format. + Two-electron integral symmetry is turned off. + Leave Link 301 at Fri Dec 4 12:21:57 2020, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + NBasis= 70 RedAO= T EigKep= 1.26D-04 NBF= 70 + NBsUse= 70 1.00D-06 EigRej= -1.00D+00 NBFU= 70 + Leave Link 302 at Fri Dec 4 12:21:57 2020, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l308.exe) + Leave Link 308 at Fri Dec 4 12:21:57 2020, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Fri Dec 4 12:21:57 2020, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) + Initial guess from the checkpoint file: "./Gau-33080.chk" + B after Tr= 0.000000 0.000000 0.047243 + Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. + Guess basis will be translated and rotated to current coordinates. + JPrj=2 DoOrth=T DoCkMO=T. + Generating alternative initial guess. + ExpMin= 8.99D-02 ExpMax= 8.26D+01 ExpMxC= 8.26D+01 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 + Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + DSYEVD-2 returned Info= 141 IAlg= 4 N= 70 NDim= 70 NE2= 479187 trying DSYEV. + Harris En= -1.16490629441860 + Leave Link 401 at Fri Dec 4 12:21:57 2020, MaxMem= 33554432 cpu: 0.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe) + Closed shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + Two-electron integral symmetry not used. + Keep R1 ints in memory in canonical form, NReq=5071919. + IVT= 34094 IEndB= 34094 NGot= 33554432 MDV= 30431484 + LenX= 30431484 LenY= 30426143 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 2485 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + + Cycle 1 Pass 1 IDiag 1: + E= -1.11097339205082 + DIIS: error= 5.41D-03 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -1.11097339205082 IErMin= 1 ErrMin= 5.41D-03 + ErrMax= 5.41D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.86D-04 BMatP= 2.86D-04 + IDIUse=3 WtCom= 9.46D-01 WtEn= 5.41D-02 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 2.455 Goal= None Shift= 0.000 + GapD= 2.455 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. + RMSDP=9.90D-05 MaxDP=1.30D-03 OVMax= 9.41D-03 + + Cycle 2 Pass 1 IDiag 1: + E= -1.11124117305739 Delta-E= -0.000267781007 Rises=F Damp=F + DIIS: error= 7.87D-04 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -1.11124117305739 IErMin= 2 ErrMin= 7.87D-04 + ErrMax= 7.87D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.81D-06 BMatP= 2.86D-04 + IDIUse=3 WtCom= 9.92D-01 WtEn= 7.87D-03 + Coeff-Com: -0.105D+00 0.111D+01 + Coeff-En: 0.000D+00 0.100D+01 + Coeff: -0.105D+00 0.110D+01 + Gap= 0.655 Goal= None Shift= 0.000 + RMSDP=2.53D-05 MaxDP=3.36D-04 DE=-2.68D-04 OVMax= 1.92D-03 + + Cycle 3 Pass 1 IDiag 1: + E= -1.11124841184340 Delta-E= -0.000007238786 Rises=F Damp=F + DIIS: error= 5.74D-05 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -1.11124841184340 IErMin= 3 ErrMin= 5.74D-05 + ErrMax= 5.74D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.75D-08 BMatP= 3.81D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.190D-01-0.222D+00 0.120D+01 + Coeff: 0.190D-01-0.222D+00 0.120D+01 + Gap= 0.655 Goal= None Shift= 0.000 + RMSDP=5.67D-06 MaxDP=1.35D-04 DE=-7.24D-06 OVMax= 2.92D-04 + + Cycle 4 Pass 1 IDiag 1: + E= -1.11124853883553 Delta-E= -0.000000126992 Rises=F Damp=F + DIIS: error= 5.40D-06 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -1.11124853883553 IErMin= 4 ErrMin= 5.40D-06 + ErrMax= 5.40D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.60D-10 BMatP= 4.75D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.267D-02 0.341D-01-0.236D+00 0.120D+01 + Coeff: -0.267D-02 0.341D-01-0.236D+00 0.120D+01 + Gap= 0.655 Goal= None Shift= 0.000 + RMSDP=9.44D-07 MaxDP=2.69D-05 DE=-1.27D-07 OVMax= 2.85D-05 + + Cycle 5 Pass 1 IDiag 1: + E= -1.11124853998995 Delta-E= -0.000000001154 Rises=F Damp=F + DIIS: error= 2.86D-07 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -1.11124853998995 IErMin= 5 ErrMin= 2.86D-07 + ErrMax= 2.86D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.05D-12 BMatP= 4.60D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.217D-03-0.290D-02 0.219D-01-0.146D+00 0.113D+01 + Coeff: 0.217D-03-0.290D-02 0.219D-01-0.146D+00 0.113D+01 + Gap= 0.655 Goal= None Shift= 0.000 + RMSDP=6.69D-08 MaxDP=1.97D-06 DE=-1.15D-09 OVMax= 1.23D-06 + + Cycle 6 Pass 1 IDiag 1: + E= -1.11124853999234 Delta-E= -0.000000000002 Rises=F Damp=F + DIIS: error= 1.30D-08 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -1.11124853999234 IErMin= 6 ErrMin= 1.30D-08 + ErrMax= 1.30D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.47D-15 BMatP= 1.05D-12 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.118D-04 0.158D-03-0.124D-02 0.884D-02-0.958D-01 0.109D+01 + Coeff: -0.118D-04 0.158D-03-0.124D-02 0.884D-02-0.958D-01 0.109D+01 + Gap= 0.655 Goal= None Shift= 0.000 + RMSDP=2.23D-09 MaxDP=6.11D-08 DE=-2.38D-12 OVMax= 3.48D-08 + + SCF Done: E(RHF) = -1.11124853999 A.U. after 6 cycles + NFock= 6 Conv=0.22D-08 -V/T= 2.1678 + KE= 9.515750300089D-01 PE=-3.212259817853D+00 EE= 5.924076072308D-01 + Leave Link 502 at Fri Dec 4 12:21:58 2020, MaxMem= 33554432 cpu: 0.3 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) + Range of M.O.s used for correlation: 1 70 + NBasis= 70 NAE= 1 NBE= 1 NFC= 0 NFV= 0 + NROrb= 70 NOA= 1 NOB= 1 NVA= 69 NVB= 69 + + **** Warning!!: The largest alpha MO coefficient is 0.40790883D+02 + + Leave Link 801 at Fri Dec 4 12:21:58 2020, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l914.exe) + RHF ground state + Change in basis so generating new CIS guesses. + MDV= 33554432 DFT=F DoStab=F Mixed=F DoRPA=F DoScal=F NonHer=F + Keep R1, R2, and R3 ints in memory in canonical form, NReq=11207707. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 2485 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Making orbital integer symmetry assigments: + 40 initial guesses have been made. + Convergence on wavefunction: 0.001000000000000 + Davidson Disk Diagonalization: ConvIn= 1.00D-03 SkipCon=T Conv= 1.00D-03. + Max sub-space: 200 roots to seek: 40 dimension of matrix: 138 + Iteration 1 Dimension 40 NMult 0 NNew 40 + CISAX will form 40 AO SS matrices at one time. + NMat= 40 NSing= 40 JSym2X= 0. + New state 9 was old state 10 + New state 10 was old state 9 + Excitation Energies [eV] at current iteration: + Root 1 : 11.544043564705770 + Root 2 : 14.594140458641010 + Root 3 : 18.471698377874940 + Root 4 : 18.471698377875000 + Root 5 : 19.552624935493180 + Root 6 : 25.236021495155090 + Root 7 : 25.616591103037890 + Root 8 : 25.616591103038290 + Root 9 : 34.370091461670380 + Root 10 : 35.342558737363400 + Root 11 : 40.390594316645920 + Root 12 : 50.304545199969120 + Root 13 : 50.304545199969180 + Root 14 : 54.814542967337200 + Root 15 : 54.814542967337480 + Root 16 : 56.873109744983140 + Root 17 : 61.497019780700550 + Root 18 : 61.497019780702940 + Root 19 : 66.152913550680180 + Root 20 : 66.152913550680440 + Root 21 : 69.514958925512290 + Root 22 : 69.514958925512360 + Root 23 : 71.800700179224380 + Root 24 : 82.936996958263140 + Root 25 : 88.798784875835880 + Root 26 : 88.798784875835960 + Root 27 : 90.226502930571780 + Root 28 : 93.432408433977610 + Root 29 : 119.164916587718700 + Root 30 : 119.953774547034400 + Root 31 : 119.953774547035300 + Root 32 : 129.789699651415100 + Root 33 : 129.802387828946300 + Root 34 : 129.802387828951400 + Root 35 : 156.888410647056200 + Root 36 : 156.888410647056400 + Root 37 : 157.490103060881400 + Root 38 : 157.490103060881500 + Root 39 : 175.626391437352500 + Root 40 : 175.626391437352500 + Iteration 2 Dimension 67 NMult 40 NNew 27 + CISAX will form 27 AO SS matrices at one time. + NMat= 27 NSing= 27 JSym2X= 0. + Root 1 has converged. + Root 2 has converged. + Root 3 not converged, maximum delta is 0.410882623671884 + Root 4 not converged, maximum delta is 0.410882623671884 + Root 5 has converged. + Root 6 has converged. + Root 7 not converged, maximum delta is 0.075271238226226 + Root 8 not converged, maximum delta is 0.075271238226226 + Root 9 has converged. + Root 10 has converged. + Excitation Energies [eV] at current iteration: + Root 1 : 11.544003171662460 Change is -0.000040393043314 + Root 2 : 14.594048056724780 Change is -0.000092401916235 + Root 3 : 18.471631645308510 Change is -0.000066732566432 + Root 4 : 18.471631645308520 Change is -0.000066732566474 + Root 5 : 19.552473203946860 Change is -0.000151731546328 + Root 6 : 25.235996059093650 Change is -0.000025436061441 + Root 7 : 25.616577233116740 Change is -0.000013869921153 + Root 8 : 25.616577233117070 Change is -0.000013869921225 + Root 9 : 34.370049966274920 Change is -0.000041495395454 + Root 10 : 35.342207700628260 Change is -0.000351036735153 + Root 11 : 40.390240713088820 Change is -0.000353603557109 + Root 12 : 50.303757800307890 Change is -0.000787399661226 + Root 13 : 50.303757800307910 Change is -0.000787399661275 + Root 14 : 54.814131041316200 Change is -0.000411926020992 + Root 15 : 54.814131041316670 Change is -0.000411926020810 + Root 16 : 56.872716976058790 Change is -0.000392768924354 + Root 17 : 61.496838656805410 Change is -0.000181123895140 + Root 18 : 61.496838656807750 Change is -0.000181123895189 + Root 19 : 66.151820337655340 Change is -0.001093213024847 + Root 20 : 66.151820337655420 Change is -0.001093213025029 + Root 21 : 69.514547000134000 Change is -0.000411925378289 + Root 22 : 69.514547000134030 Change is -0.000411925378337 + Root 23 : 71.800267792116880 Change is -0.000432387107493 + Root 24 : 82.935337705147060 Change is -0.001659253116074 + Root 25 : 88.798408718853790 Change is -0.000376156982084 + Root 26 : 88.798408718853930 Change is -0.000376156982024 + Root 27 : 90.224679045498480 Change is -0.001823885073308 + Root 28 : 93.430921278202830 Change is -0.001487155774793 + Root 29 : 119.162153256257400 Change is -0.002763331461286 + Root 30 : 119.951588766510500 Change is -0.002185780523908 + Root 31 : 119.951588766511300 Change is -0.002185780524077 + Root 32 : 129.787872433237200 Change is -0.001827218177903 + Root 33 : 129.800864582042200 Change is -0.001523246904043 + Root 34 : 129.800864582047200 Change is -0.001523246904164 + Root 35 : 156.888114166184800 Change is -0.000296480871349 + Root 36 : 156.888114166185100 Change is -0.000296480871373 + Root 37 : 157.490103060881300 Change is -0.000000000000169 + Root 38 : 157.490103060881600 Change is 0.000000000000048 + Root 39 : 175.626391437352500 Change is -0.000000000000024 + Root 40 : 175.626391437352700 Change is 0.000000000000242 + Convergence achieved on expansion vectors. + *********************************************************************** + Excited states from singles matrix: + *********************************************************************** + + 1PDM for each excited state written to RWF 633 + Ground to excited state transition densities written to RWF 633 + Ground to excited state transition electric dipole moments (Au): + state X Y Z Dip. S. Osc. + 1 0.0000 0.0000 1.4879 2.2138 0.6261 + 2 0.0000 0.0000 0.0000 0.0000 0.0000 + 3 1.2753 0.1325 0.0000 1.6440 0.7440 + 4 -0.1325 1.2753 0.0000 1.6440 0.7440 + 5 0.0000 0.0000 -0.6652 0.4425 0.2120 + 6 0.0000 0.0000 0.0000 0.0000 0.0000 + 7 0.0000 0.0000 0.0000 0.0000 0.0000 + 8 0.0000 0.0000 0.0000 0.0000 0.0000 + 9 0.0000 0.0000 0.0014 0.0000 0.0000 + 10 0.0000 0.0000 0.0000 0.0000 0.0000 + Ground to excited state transition velocity dipole moments (Au): + state X Y Z Dip. S. Osc. + 1 0.0000 0.0000 -0.5018 0.2518 0.3956 + 2 0.0000 0.0000 0.0000 0.0000 0.0000 + 3 -0.6954 -0.0723 0.0000 0.4888 0.4801 + 4 0.0723 -0.6954 0.0000 0.4888 0.4801 + 5 0.0000 0.0000 0.3428 0.1175 0.1091 + 6 0.0000 0.0000 0.0000 0.0000 0.0000 + 7 0.0000 0.0000 0.0000 0.0000 0.0000 + 8 0.0000 0.0000 0.0000 0.0000 0.0000 + 9 0.0000 0.0000 0.0311 0.0010 0.0005 + 10 0.0000 0.0000 0.0000 0.0000 0.0000 + Ground to excited state transition magnetic dipole moments (Au): + state X Y Z + 1 0.0000 0.0000 0.0000 + 2 0.0000 0.0000 0.0000 + 3 0.0649 -0.6242 0.0000 + 4 0.6242 0.0649 0.0000 + 5 0.0000 0.0000 0.0000 + 6 0.0000 0.0000 0.0000 + 7 -0.2443 -0.0416 0.0000 + 8 -0.0416 0.2443 0.0000 + 9 0.0000 0.0000 0.0000 + 10 0.0000 0.0000 0.0000 + Ground to excited state transition velocity quadrupole moments (Au): + state XX YY ZZ XY XZ YZ + 1 0.0000 0.0000 -0.9008 0.0000 0.0000 0.0000 + 2 -0.7464 -0.7464 -0.6542 0.0000 0.0000 0.0000 + 3 0.0000 0.0000 0.0000 0.0000 -0.6242 -0.0649 + 4 0.0000 0.0000 0.0000 0.0000 0.0649 -0.6242 + 5 0.0000 0.0000 0.6155 0.0000 0.0000 0.0000 + 6 -0.4154 -0.4154 1.6865 0.0000 0.0000 0.0000 + 7 0.0000 0.0000 0.0000 0.0000 -0.2072 1.2163 + 8 0.0000 0.0000 0.0000 0.0000 1.2163 0.2072 + 9 0.0000 0.0000 0.0558 0.0000 0.0000 0.0000 + 10 0.5821 0.5821 -0.0055 0.0000 0.0000 0.0000 + <0|del|b> * + <0|del|b> * + Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss) + state XX YY ZZ R(velocity) E-M Angle + 1 0.0000 0.0000 0.0000 0.0000 90.00 + 2 0.0000 0.0000 0.0000 0.0000 90.00 + 3 0.0000 0.0000 0.0000 0.0000 90.00 + 4 0.0000 0.0000 0.0000 0.0000 90.00 + 5 0.0000 0.0000 0.0000 0.0000 90.00 + 6 0.0000 0.0000 0.0000 0.0000 90.00 + 7 0.0000 0.0000 0.0000 0.0000 90.00 + 8 0.0000 0.0000 0.0000 0.0000 90.00 + 9 0.0000 0.0000 0.0000 0.0000 90.00 + 10 0.0000 0.0000 0.0000 0.0000 90.00 + 1/2[<0|r|b>* + (<0|rxdel|b>*)*] + Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss) + state XX YY ZZ R(length) + 1 0.0000 0.0000 0.0000 0.0000 + 2 0.0000 0.0000 0.0000 0.0000 + 3 -58.5019 58.4981 0.0000 -0.0013 + 4 58.4981 -58.5019 0.0000 -0.0013 + 5 0.0000 0.0000 0.0000 0.0000 + 6 0.0000 0.0000 0.0000 0.0000 + 7 0.0000 0.0000 0.0000 0.0000 + 8 0.0000 0.0000 0.0000 0.0000 + 9 0.0000 0.0000 0.0000 0.0000 + 10 0.0000 0.0000 0.0000 0.0000 + 1/2[<0|del|b>* + (<0|r|b>*)*] (Au) + state X Y Z Dip. S. Osc.(frdel) + 1 0.0000 0.0000 -0.7466 0.7466 0.4977 + 2 0.0000 0.0000 0.0000 0.0000 0.0000 + 3 -0.8869 -0.0096 0.0000 0.8965 0.5977 + 4 -0.0096 -0.8869 0.0000 0.8965 0.5977 + 5 0.0000 0.0000 -0.2281 0.2281 0.1520 + 6 0.0000 0.0000 0.0000 0.0000 0.0000 + 7 0.0000 0.0000 0.0000 0.0000 0.0000 + 8 0.0000 0.0000 0.0000 0.0000 0.0000 + 9 0.0000 0.0000 0.0000 0.0000 0.0000 + 10 0.0000 0.0000 0.0000 0.0000 0.0000 + + Excitation energies and oscillator strengths: + + Excited state symmetry could not be determined. + Excited State 1: Singlet-?Sym 11.5440 eV 107.40 nm f=0.6261 =0.000 + 1 -> 2 0.70589 + + Excited state symmetry could not be determined. + Excited State 2: Singlet-?Sym 14.5940 eV 84.96 nm f=0.0000 =0.000 + 1 -> 3 0.70686 + + Excited state symmetry could not be determined. + Excited State 3: Singlet-?Sym 18.4716 eV 67.12 nm f=0.7440 =0.000 + 1 -> 5 0.16834 + 1 -> 6 0.68668 + + Excited state symmetry could not be determined. + Excited State 4: Singlet-?Sym 18.4716 eV 67.12 nm f=0.7440 =0.000 + 1 -> 5 0.68668 + 1 -> 6 -0.16834 + + Excited state symmetry could not be determined. + Excited State 5: Singlet-?Sym 19.5525 eV 63.41 nm f=0.2120 =0.000 + 1 -> 4 0.70563 + + Excited state symmetry could not be determined. + Excited State 6: Singlet-?Sym 25.2360 eV 49.13 nm f=0.0000 =0.000 + 1 -> 7 0.70481 + + Excited state symmetry could not be determined. + Excited State 7: Singlet-?Sym 25.6166 eV 48.40 nm f=0.0000 =0.000 + 1 -> 8 0.70126 + + Excited state symmetry could not be determined. + Excited State 8: Singlet-?Sym 25.6166 eV 48.40 nm f=0.0000 =0.000 + 1 -> 9 0.70126 + + Excited state symmetry could not be determined. + Excited State 9: Singlet-?Sym 34.3700 eV 36.07 nm f=0.0000 =0.000 + 1 -> 10 0.70611 + + Excited state symmetry could not be determined. + Excited State 10: Singlet-?Sym 35.3422 eV 35.08 nm f=0.0000 =0.000 + 1 -> 11 0.70483 + This state for optimization and/or second-order correction. + Total Energy, E(CIS) = 0.187553751057 + Copying the excited state density for this state as the 1-particle RhoCI density. + SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 10 LETran= 190. + Leave Link 914 at Fri Dec 4 12:21:59 2020, MaxMem= 33554432 cpu: 0.6 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) + Windowed orbitals will be sorted by symmetry type. + Range of M.O.s used for correlation: 1 70 + NBasis= 70 NAE= 1 NBE= 1 NFC= 0 NFV= 0 + NROrb= 70 NOA= 1 NOB= 1 NVA= 69 NVB= 69 + + **** Warning!!: The largest alpha MO coefficient is 0.40790883D+02 + + Leave Link 801 at Fri Dec 4 12:21:59 2020, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe) + Closed-shell transformation, MDV= 33554432 ITran=4 ISComp=1. + Semi-Direct transformation. + ModeAB= 2 MOrb= 1 LenV= 33275795 + LASXX= 166635 LTotXX= 166635 LenRXX= 166635 + LTotAB= 173881 MaxLAS= 173950 LenRXY= 173950 + NonZer= 333270 LenScr= 917504 LnRSAI= 0 + LnScr1= 0 LExtra= 0 Total= 1258089 + MaxDsk= -1 SrtSym= F ITran= 4 + DoSDTr: NPSUse= 1 + JobTyp=0 Pass 1: I= 1 to 1. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Complete sort for second half transformation. + Second half transformation complete. + Spin components of T(2) and E(2): + alpha-alpha T2 = 0.0000000000D+00 E2= 0.0000000000D+00 + alpha-beta T2 = 0.1332518831D-01 E2= -0.3428751333D-01 + beta-beta T2 = 0.0000000000D+00 E2= 0.0000000000D+00 + ANorm= 0.1006640546D+01 + E2 = -0.3428751333D-01 EUMP2 = -0.11455360533271D+01 + Leave Link 804 at Fri Dec 4 12:22:00 2020, MaxMem= 33554432 cpu: 0.3 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe) + CIDS: MDV= 33554432. + IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0 + Using DD3R+UMP44R for 1st iteration, S=T. + Using DD4RQ for 2nd and later iterations. + Keep R2 and R3 ints in memory in canonical form, NReq=8119048. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 2485 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Coupled Cluster theory with single and double substitutions + =========================================================== + Iterations= 50 Convergence= 0.100D-07 + Iteration Nr. 1 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + MP4(R+Q)= 0.45688757D-03 + Maximum subspace dimension= 5 + Norm of the A-vectors is 3.3897829D-02 conv= 1.00D-06. + RLE energy= -0.0409412549 + E3= -0.60337873D-02 EUMP3= -0.11515698406D+01 + E4(DQ)= -0.19601095D-02 UMP4(DQ)= -0.11535299502D+01 + E4(SDQ)= -0.21206373D-02 UMP4(SDQ)= -0.11536904780D+01 + VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: + DE(Corr)= -0.39859895E-01 E(Corr)= -1.1511084346 + NORM(A)= 0.10111716D+01 + Iteration Nr. 2 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Norm of the A-vectors is 1.0900997D-02 conv= 1.00D-06. + RLE energy= -0.0435196265 + DE(Corr)= -0.42560996E-01 E(CORR)= -1.1538095355 Delta=-2.70D-03 + NORM(A)= 0.10133508D+01 + Iteration Nr. 3 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Norm of the A-vectors is 2.1401893D-03 conv= 1.00D-06. + RLE energy= -0.0435999052 + DE(Corr)= -0.43500771E-01 E(CORR)= -1.1547493111 Delta=-9.40D-04 + NORM(A)= 0.10136037D+01 + Iteration Nr. 4 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Norm of the A-vectors is 3.4296860D-04 conv= 1.00D-06. + RLE energy= -0.0436225921 + DE(Corr)= -0.43610872E-01 E(CORR)= -1.1548594123 Delta=-1.10D-04 + NORM(A)= 0.10136399D+01 + Iteration Nr. 5 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Norm of the A-vectors is 3.6988541D-05 conv= 1.00D-06. + RLE energy= -0.0436202024 + DE(Corr)= -0.43620861E-01 E(CORR)= -1.1548694009 Delta=-9.99D-06 + NORM(A)= 0.10136386D+01 + Iteration Nr. 6 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Norm of the A-vectors is 4.9682571D-06 conv= 1.00D-06. + RLE energy= -0.0436202814 + DE(Corr)= -0.43620242E-01 E(CORR)= -1.1548687816 Delta= 6.19D-07 + NORM(A)= 0.10136386D+01 + Iteration Nr. 7 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Norm of the A-vectors is 8.4111919D-07 conv= 1.00D-06. + RLE energy= -0.0436202565 + DE(Corr)= -0.43620252E-01 E(CORR)= -1.1548687918 Delta=-1.02D-08 + NORM(A)= 0.10136386D+01 + Iteration Nr. 8 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Norm of the A-vectors is 1.7330700D-07 conv= 1.00D-06. + RLE energy= -0.0436202535 + DE(Corr)= -0.43620253E-01 E(CORR)= -1.1548687928 Delta=-9.76D-10 + NORM(A)= 0.10136386D+01 + CI/CC converged in 8 iterations to DelEn=-9.76D-10 Conv= 1.00D-08 ErrA1= 1.73D-07 Conv= 1.00D-06 + Largest amplitude= 6.35D-02 + + Z-AMPLITUDE ITERATIONS + + + ====================================== + + EOM-CCSD + + ====================================== + + Processing Closed Shell Singlets + + ***************************************************** + Starting Irrep 1 + Dimension of the space: + Singles AA= 69, Singles BB= 69, Doubles AA= 0, + Doubles AB= 4761, Doubles BB= 0, Total= 4830 + EnOnly = T DoTwo = F, DoSame = F, DoRgt = T, DoLft = F, DoTrip = F, + MSek = 10, InMSek = 10, MConv = 10, MaxMI = 200, Conv = 1.00D-05 + + Right Eigenvector. + + Vector Nr. 1 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 2 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 3 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 4 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 5 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 6 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 7 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 8 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 9 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 10 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 10, NOld= 0, NNew= 10 + Right eigenvalues (eV) at iteration 1 + Root 1 = 12.707949988684 + Root 2 = 15.724224206593 + Root 3 = 19.613451272926 + Root 4 = 19.613451272926 + Root 5 = 20.744774440539 + Root 6 = 26.400067034632 + Root 7 = 26.769785917665 + Root 8 = 26.769785917665 + Root 9 = 35.528425851592 + Root 10 = 36.502737683820 + Right complex eigenvalues found among the MSek states: 4 + Norms of the Right Residuals + Root I= 1 Norm= 3.82D-01 Max= 1.01D-01 + Root I= 2 Norm= 3.50D-01 Max= 1.60D-01 + Root I= 3 Norm= 3.89D-01 Max= 8.62D-02 + Root I= 4 Norm= 3.89D-01 Max= 8.46D-02 + Root I= 5 Norm= 4.85D-01 Max= 1.02D-01 + Root I= 6 Norm= 3.83D-01 Max= 1.22D-01 + Root I= 7 Norm= 3.64D-01 Max= 8.65D-02 + Root I= 8 Norm= 3.64D-01 Max= 8.83D-02 + Root I= 9 Norm= 3.46D-01 Max= 7.53D-02 + Root I= 10 Norm= 4.69D-01 Max= 9.95D-02 + Root I= 11 Norm= 8.19D-01 Max= 5.31D-01 + Root I= 12 Norm= 8.19D-01 Max= 5.21D-01 + Root I= 13 Norm= 1.07D+00 Max= 9.71D-01 + Root I= 14 Norm= 1.07D+00 Max= 1.00D+00 + New vectors created: 14 + + Right Eigenvector. + + Vector Nr. 11 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 12 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 13 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 14 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 15 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 16 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 17 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 18 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 19 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 20 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 21 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 22 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 23 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 24 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 24, NOld= 10, NNew= 14 + Right eigenvalues (eV) at iteration 2 + Root 1 = 11.622802526441 + Root 2 = 14.677878781559 + Root 3 = 18.488138120236 + Root 4 = 18.488138120236 + Root 5 = 19.609342221164 + Root 6 = 24.201118132161 + Root 7 = 24.995174104253 + Root 8 = 24.995174104253 + Root 9 = 33.012506430521 + Root 10 = 33.432880589450 + Right complex eigenvalues found among the MSek states: 4 + Norms of the Right Residuals + Root I= 1 Norm= 1.03D-01 Max= 2.21D-02 + Root I= 2 Norm= 1.17D-01 Max= 2.83D-02 + Root I= 3 Norm= 8.82D-02 Max= 1.98D-02 + Root I= 4 Norm= 8.82D-02 Max= 2.03D-02 + Root I= 5 Norm= 1.34D-01 Max= 2.00D-02 + Root I= 6 Norm= 2.95D-01 Max= 7.02D-02 + Root I= 7 Norm= 1.53D-01 Max= 5.36D-02 + Root I= 8 Norm= 1.53D-01 Max= 6.03D-02 + Root I= 9 Norm= 3.71D-01 Max= 9.73D-02 + Root I= 10 Norm= 3.38D-01 Max= 8.61D-02 + Root I= 11 Norm= 6.88D-01 Max= 5.93D-01 + Root I= 12 Norm= 6.88D-01 Max= 6.02D-01 + Root I= 13 Norm= 9.47D-01 Max= 6.27D-01 + Root I= 14 Norm= 9.47D-01 Max= 6.98D-01 + New vectors created: 14 + + Right Eigenvector. + + Vector Nr. 25 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 26 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 27 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 28 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 29 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 30 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 31 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 32 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 33 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 34 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 35 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 36 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 37 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 38 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 38, NOld= 24, NNew= 14 + Right eigenvalues (eV) at iteration 3 + Root 1 = 11.572507330777 + Root 2 = 14.617295493809 + Root 3 = 18.440455852531 + Root 4 = 18.440455852531 + Root 5 = 19.531866846336 + Root 6 = 22.133174025767 + Root 7 = 24.622572918939 + Root 8 = 24.622572918939 + Root 9 = 26.863169707908 + Root 10 = 28.226128484548 + Right complex eigenvalues found among the MSek states: 4 + Norms of the Right Residuals + Root I= 1 Norm= 1.72D-02 Max= 3.46D-03 + Root I= 2 Norm= 2.64D-02 Max= 5.12D-03 + Root I= 3 Norm= 1.53D-02 Max= 4.22D-03 + Root I= 4 Norm= 1.53D-02 Max= 4.41D-03 + Root I= 5 Norm= 3.97D-02 Max= 7.13D-03 + Root I= 6 Norm= 2.26D-01 Max= 4.81D-02 + Root I= 7 Norm= 5.79D-02 Max= 1.50D-02 + Root I= 8 Norm= 5.79D-02 Max= 1.76D-02 + Root I= 9 Norm= 2.71D-01 Max= 5.79D-02 + Root I= 10 Norm= 3.01D-01 Max= 5.00D-02 + Root I= 11 Norm= 6.86D-01 Max= 6.37D-01 + Root I= 12 Norm= 6.86D-01 Max= 6.58D-01 + Root I= 13 Norm= 9.75D-01 Max= 7.28D-01 + Root I= 14 Norm= 9.75D-01 Max= 5.97D-01 + New vectors created: 14 + + Right Eigenvector. + + Vector Nr. 39 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 40 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 41 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 42 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 43 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 44 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 45 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 46 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 47 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 48 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 49 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 50 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 51 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 52 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 52, NOld= 38, NNew= 14 + Right eigenvalues (eV) at iteration 4 + Root 1 = 11.571206082459 + Root 2 = 14.615247866401 + Root 3 = 18.439931189517 + Root 4 = 18.439931189517 + Root 5 = 19.527921646301 + Root 6 = 21.732534237554 + Root 7 = 24.603425853629 + Root 8 = 24.603425853629 + Root 9 = 26.351248203130 + Root 10 = 27.328818744999 + Right complex eigenvalues found among the MSek states: 4 + Norms of the Right Residuals + Root I= 1 Norm= 2.85D-03 Max= 5.00D-04 + Root I= 2 Norm= 5.29D-03 Max= 8.97D-04 + Root I= 3 Norm= 2.62D-03 Max= 3.28D-04 + Root I= 4 Norm= 2.62D-03 Max= 3.63D-04 + Root I= 5 Norm= 8.11D-03 Max= 1.31D-03 + Root I= 6 Norm= 5.14D-02 Max= 8.97D-03 + Root I= 7 Norm= 1.29D-02 Max= 3.80D-03 + Root I= 8 Norm= 1.29D-02 Max= 3.29D-03 + Root I= 9 Norm= 6.06D-02 Max= 1.25D-02 + Root I= 10 Norm= 7.55D-02 Max= 1.34D-02 + Root I= 11 Norm= 7.41D-01 Max= 5.51D-01 + Root I= 12 Norm= 7.41D-01 Max= 6.80D-01 + Root I= 13 Norm= 1.01D+00 Max= 7.68D-01 + Root I= 14 Norm= 1.01D+00 Max= 7.87D-01 + New vectors created: 14 + + Right Eigenvector. + + Vector Nr. 53 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 54 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 55 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 56 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 57 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 58 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 59 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 60 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 61 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 62 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 63 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 64 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 65 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 66 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 66, NOld= 52, NNew= 14 + Right eigenvalues (eV) at iteration 5 + Root 1 = 11.571151273976 + Root 2 = 14.615138452217 + Root 3 = 18.439904321120 + Root 4 = 18.439904321120 + Root 5 = 19.527532242633 + Root 6 = 21.715232542559 + Root 7 = 24.601405571984 + Root 8 = 24.601405571984 + Root 9 = 26.332816684457 + Root 10 = 27.260448221481 + Right complex eigenvalues found among the MSek states: 4 + Norms of the Right Residuals + Root I= 1 Norm= 3.97D-04 Max= 6.12D-05 + Root I= 2 Norm= 7.18D-04 Max= 1.19D-04 + Root I= 3 Norm= 3.09D-04 Max= 5.68D-05 + Root I= 4 Norm= 3.09D-04 Max= 5.53D-05 + Root I= 5 Norm= 1.38D-03 Max= 2.99D-04 + Root I= 6 Norm= 8.77D-03 Max= 1.32D-03 + Root I= 7 Norm= 2.63D-03 Max= 7.80D-04 + Root I= 8 Norm= 2.63D-03 Max= 8.10D-04 + Root I= 9 Norm= 1.06D-02 Max= 1.87D-03 + Root I= 10 Norm= 1.62D-02 Max= 3.27D-03 + Root I= 11 Norm= 8.03D-01 Max= 7.01D-01 + Root I= 12 Norm= 8.03D-01 Max= 7.23D-01 + Root I= 13 Norm= 9.27D-01 Max= 7.47D-01 + Root I= 14 Norm= 9.27D-01 Max= 7.43D-01 + New vectors created: 14 + + Right Eigenvector. + + Vector Nr. 67 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 68 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 69 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 70 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 71 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 72 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 73 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 74 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 75 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 76 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 77 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 78 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 79 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 80 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 80, NOld= 66, NNew= 14 + Right eigenvalues (eV) at iteration 6 + Root 1 = 11.571152103755 + Root 2 = 14.615169922566 + Root 3 = 18.439908633663 + Root 4 = 18.439908633663 + Root 5 = 19.527575187954 + Root 6 = 21.715374570465 + Root 7 = 24.601195744948 + Root 8 = 24.601195744948 + Root 9 = 26.331970926522 + Root 10 = 27.257664760813 + Right complex eigenvalues found among the MSek states: 2 + Norms of the Right Residuals + Root I= 1 Norm= 4.81D-05 Max= 9.09D-06 + Root I= 2 Norm= 1.16D-04 Max= 1.71D-05 + Root I= 3 Norm= 3.10D-05 Max= 8.89D-06 + Root I= 4 Norm= 3.10D-05 Max= 8.88D-06 + Root I= 5 Norm= 2.27D-04 Max= 3.71D-05 + Root I= 6 Norm= 1.64D-03 Max= 2.74D-04 + Root I= 7 Norm= 5.23D-04 Max= 6.94D-05 + Root I= 8 Norm= 5.23D-04 Max= 6.76D-05 + Root I= 9 Norm= 1.99D-03 Max= 3.66D-04 + Root I= 10 Norm= 2.98D-03 Max= 4.63D-04 + Root I= 11 Norm= 9.33D-01 Max= 7.39D-01 + Root I= 12 Norm= 9.33D-01 Max= 6.91D-01 + New vectors created: 12 + + Right Eigenvector. + + Vector Nr. 81 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 82 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 83 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 84 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 85 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 86 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 87 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 88 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 89 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 90 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 91 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 92 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 92, NOld= 80, NNew= 12 + Right eigenvalues (eV) at iteration 7 + Root 1 = 11.571151934719 + Root 2 = 14.615171861096 + Root 3 = 18.439908696883 + Root 4 = 18.439908696883 + Root 5 = 19.527573368147 + Root 6 = 21.715421776965 + Root 7 = 24.601208307960 + Root 8 = 24.601208307960 + Root 9 = 26.331920895116 + Root 10 = 27.256636663448 + Right complex eigenvalues found among the MSek states: 2 + Norms of the Right Residuals + Root I= 1 Norm= 5.78D-06 Max= 9.44D-07 + Root I= 2 Norm= 1.47D-05 Max= 2.91D-06 + Root I= 3 Norm= 6.08D-06 Max= 8.22D-07 + Root I= 4 Norm= 6.08D-06 Max= 1.06D-06 + Root I= 5 Norm= 2.49D-05 Max= 3.78D-06 + Root I= 6 Norm= 2.46D-04 Max= 4.58D-05 + Root I= 7 Norm= 5.53D-05 Max= 1.12D-05 + Root I= 8 Norm= 5.53D-05 Max= 1.12D-05 + Root I= 9 Norm= 3.38D-04 Max= 5.30D-05 + Root I= 10 Norm= 5.18D-04 Max= 8.87D-05 + Root I= 11 Norm= 9.22D-01 Max= 7.05D-01 + Root I= 12 Norm= 9.22D-01 Max= 7.03D-01 + New vectors created: 11 + + Right Eigenvector. + + Vector Nr. 93 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 94 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 95 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 96 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 97 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 98 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 99 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 100 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 101 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 102 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 103 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 103, NOld= 92, NNew= 11 + Right eigenvalues (eV) at iteration 8 + Root 1 = 11.571151887813 + Root 2 = 14.615171961780 + Root 3 = 18.439908745030 + Root 4 = 18.439908745030 + Root 5 = 19.527572991038 + Root 6 = 21.715437652296 + Root 7 = 24.601207633002 + Root 8 = 24.601207633002 + Root 9 = 26.331925857827 + Root 10 = 27.256449241676 + Right complex eigenvalues found among the MSek states: 2 + Norms of the Right Residuals + Root I= 1 Norm= 3.38D-06 Max= 5.39D-07 + Root I= 2 Norm= 2.56D-06 Max= 4.08D-07 + Root I= 3 Norm= 1.47D-06 Max= 2.13D-07 + Root I= 4 Norm= 1.49D-06 Max= 1.93D-07 + Root I= 5 Norm= 3.24D-06 Max= 4.90D-07 + Root I= 6 Norm= 4.86D-05 Max= 7.89D-06 + Root I= 7 Norm= 6.33D-06 Max= 1.06D-06 + Root I= 8 Norm= 6.33D-06 Max= 9.68D-07 + Root I= 9 Norm= 5.89D-05 Max= 1.04D-05 + Root I= 10 Norm= 8.88D-05 Max= 1.39D-05 + Root I= 11 Norm= 9.27D-01 Max= 7.05D-01 + Root I= 12 Norm= 9.27D-01 Max= 6.63D-01 + New vectors created: 9 + + Right Eigenvector. + + Vector Nr. 104 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 105 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 106 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 107 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 108 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 109 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 110 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 111 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 112 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 112, NOld= 103, NNew= 9 + Right eigenvalues (eV) at iteration 9 + Root 1 = 11.571151903010 + Root 2 = 14.615171974320 + Root 3 = 18.439908735738 + Root 4 = 18.439908736009 + Root 5 = 19.527572803744 + Root 6 = 21.715438639370 + Root 7 = 24.601207661668 + Root 8 = 24.601207661668 + Root 9 = 26.331926562779 + Root 10 = 27.256412632334 + Norms of the Right Residuals + Root I= 1 Norm= 3.35D-06 Max= 5.05D-07 + Root I= 2 Norm= 8.26D-07 Max= 1.48D-07 + Root I= 3 Norm= 2.37D-07 Max= 3.80D-08 + Root I= 4 Norm= 2.93D-07 Max= 4.45D-08 + Root I= 5 Norm= 1.79D-06 Max= 2.90D-07 + Root I= 6 Norm= 7.10D-06 Max= 1.29D-06 + Root I= 7 Norm= 9.52D-07 Max= 1.38D-07 + Root I= 8 Norm= 9.53D-07 Max= 1.28D-07 + Root I= 9 Norm= 1.03D-05 Max= 2.04D-06 + Root I= 10 Norm= 1.72D-05 Max= 3.06D-06 + New vectors created: 6 + + Right Eigenvector. + + Vector Nr. 113 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 114 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 115 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 116 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 117 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 118 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 118, NOld= 112, NNew= 6 + Right eigenvalues (eV) at iteration 10 + Root 1 = 11.571151889106 + Root 2 = 14.615171972988 + Root 3 = 18.439908736229 + Root 4 = 18.439908736229 + Root 5 = 19.527572779997 + Root 6 = 21.715438725038 + Root 7 = 24.601207700579 + Root 8 = 24.601207700579 + Root 9 = 26.331926848747 + Root 10 = 27.256410564339 + Norms of the Right Residuals + Root I= 1 Norm= 3.31D-06 Max= 4.79D-07 + Root I= 2 Norm= 7.74D-07 Max= 1.19D-07 + Root I= 3 Norm= 2.17D-07 Max= 4.07D-08 + Root I= 4 Norm= 2.08D-07 Max= 3.44D-08 + Root I= 5 Norm= 1.69D-06 Max= 2.89D-07 + Root I= 6 Norm= 2.08D-06 Max= 4.14D-07 + Root I= 7 Norm= 2.23D-07 Max= 3.42D-08 + Root I= 8 Norm= 2.07D-07 Max= 3.04D-08 + Root I= 9 Norm= 2.07D-06 Max= 3.94D-07 + Root I= 10 Norm= 1.84D-06 Max= 2.91D-07 + New vectors created: 4 + + Right Eigenvector. + + Vector Nr. 119 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 120 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 121 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 122 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 122, NOld= 118, NNew= 4 + Right eigenvalues (eV) at iteration 11 + Root 1 = 11.571151889106 + Root 2 = 14.615171972988 + Root 3 = 18.439908736250 + Root 4 = 18.439908736250 + Root 5 = 19.527572779997 + Root 6 = 21.715438725038 + Root 7 = 24.601207702374 + Root 8 = 24.601207702911 + Root 9 = 26.331926848747 + Root 10 = 27.256410564339 + Norms of the Right Residuals + Root I= 1 Norm= 3.31D-06 Max= 4.79D-07 + Root I= 2 Norm= 7.74D-07 Max= 1.19D-07 + Root I= 3 Norm= 1.57D-07 Max= 2.31D-08 + Root I= 4 Norm= 1.39D-07 Max= 2.03D-08 + Root I= 5 Norm= 1.69D-06 Max= 2.89D-07 + Root I= 6 Norm= 2.08D-06 Max= 4.14D-07 + Root I= 7 Norm= 2.33D-07 Max= 3.42D-08 + Root I= 8 Norm= 2.10D-07 Max= 3.49D-08 + Root I= 9 Norm= 2.07D-06 Max= 3.94D-07 + Root I= 10 Norm= 1.84D-06 Max= 2.91D-07 + New vectors created: 3 + + Right Eigenvector. + + Vector Nr. 123 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 124 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 125 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 125, NOld= 122, NNew= 3 + Right eigenvalues (eV) at iteration 12 + Root 1 = 11.571151889106 + Root 2 = 14.615171972988 + Root 3 = 18.439908736175 + Root 4 = 18.439908736236 + Root 5 = 19.527572779997 + Root 6 = 21.715438725038 + Root 7 = 24.601207702618 + Root 8 = 24.601207703374 + Root 9 = 26.331926848747 + Root 10 = 27.256410564338 + Norms of the Right Residuals + Root I= 1 Norm= 3.31D-06 Max= 4.79D-07 + Root I= 2 Norm= 7.74D-07 Max= 1.19D-07 + Root I= 3 Norm= 1.87D-07 Max= 3.71D-08 + Root I= 4 Norm= 1.73D-07 Max= 3.18D-08 + Root I= 5 Norm= 1.69D-06 Max= 2.89D-07 + Root I= 6 Norm= 2.08D-06 Max= 4.14D-07 + Root I= 7 Norm= 1.76D-07 Max= 3.52D-08 + Root I= 8 Norm= 1.38D-07 Max= 2.51D-08 + Root I= 9 Norm= 2.07D-06 Max= 3.94D-07 + Root I= 10 Norm= 1.84D-06 Max= 2.91D-07 + New vectors created: 3 + + Right Eigenvector. + + Vector Nr. 126 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 127 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 128 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 128, NOld= 125, NNew= 3 + Right eigenvalues (eV) at iteration 13 + Root 1 = 11.571151889106 + Root 2 = 14.615171972988 + Root 3 = 18.439908736211 + Root 4 = 18.439908736211 + Root 5 = 19.527572779997 + Root 6 = 21.715438725038 + Root 7 = 24.601207702881 + Root 8 = 24.601207703300 + Root 9 = 26.331926848747 + Root 10 = 27.256410564338 + Norms of the Right Residuals + Root I= 1 Norm= 3.31D-06 Max= 4.79D-07 + Root I= 2 Norm= 7.74D-07 Max= 1.19D-07 + Root I= 3 Norm= 1.39D-07 Max= 2.01D-08 + Root I= 4 Norm= 1.38D-07 Max= 1.83D-08 + Root I= 5 Norm= 1.69D-06 Max= 2.89D-07 + Root I= 6 Norm= 2.08D-06 Max= 4.14D-07 + Root I= 7 Norm= 1.98D-07 Max= 3.72D-08 + Root I= 8 Norm= 1.70D-07 Max= 3.02D-08 + Root I= 9 Norm= 2.07D-06 Max= 3.94D-07 + Root I= 10 Norm= 1.84D-06 Max= 2.91D-07 + New vectors created: 2 + + Right Eigenvector. + + Vector Nr. 129 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 130 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 130, NOld= 128, NNew= 2 + Right eigenvalues (eV) at iteration 14 + Root 1 = 11.571151889106 + Root 2 = 14.615171972988 + Root 3 = 18.439908736211 + Root 4 = 18.439908736211 + Root 5 = 19.527572779997 + Root 6 = 21.715438725038 + Root 7 = 24.601207702891 + Root 8 = 24.601207703465 + Root 9 = 26.331926848747 + Root 10 = 27.256410564339 + Norms of the Right Residuals + Root I= 1 Norm= 3.31D-06 Max= 4.79D-07 + Root I= 2 Norm= 7.74D-07 Max= 1.19D-07 + Root I= 3 Norm= 2.16D-07 Max= 2.65D-08 + Root I= 4 Norm= 2.73D-07 Max= 3.70D-08 + Root I= 5 Norm= 1.69D-06 Max= 2.89D-07 + Root I= 6 Norm= 2.08D-06 Max= 4.14D-07 + Root I= 7 Norm= 1.62D-07 Max= 2.21D-08 + Root I= 8 Norm= 1.37D-07 Max= 2.59D-08 + Root I= 9 Norm= 2.07D-06 Max= 3.94D-07 + Root I= 10 Norm= 1.84D-06 Max= 2.91D-07 + New vectors created: 2 + + Right Eigenvector. + + Vector Nr. 131 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 132 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 132, NOld= 130, NNew= 2 + Right eigenvalues (eV) at iteration 15 + Root 1 = 11.571151889106 + Root 2 = 14.615171972988 + Root 3 = 18.439908736122 + Root 4 = 18.439908736161 + Root 5 = 19.527572779997 + Root 6 = 21.715438725038 + Root 7 = 24.601207702891 + Root 8 = 24.601207703465 + Root 9 = 26.331926848747 + Root 10 = 27.256410564338 + Norms of the Right Residuals + Root I= 1 Norm= 3.31D-06 Max= 4.79D-07 + Root I= 2 Norm= 7.74D-07 Max= 1.19D-07 + Root I= 3 Norm= 1.33D-07 Max= 2.17D-08 + Root I= 4 Norm= 1.02D-07 Max= 1.62D-08 + Root I= 5 Norm= 1.69D-06 Max= 2.89D-07 + Root I= 6 Norm= 2.08D-06 Max= 4.14D-07 + Root I= 7 Norm= 1.62D-07 Max= 2.21D-08 + Root I= 8 Norm= 1.37D-07 Max= 2.59D-08 + Root I= 9 Norm= 2.07D-06 Max= 3.94D-07 + Root I= 10 Norm= 1.84D-06 Max= 2.91D-07 + New vectors created: 0 + Final Eigenvalues for Irrep 1: + Root Hartree eV nm + 1 0.425232025994 11.571151889106 107.149390769583 + 2 0.537097710573 14.615171972988 84.832520459662 + 3 0.677654206440 18.439908736122 67.236876991222 + 4 0.677654206442 18.439908736161 67.236876991079 + 5 0.717625126312 19.527572779997 63.491857866228 + 6 0.798027723852 21.715438725038 57.094949409908 + 7 0.904077787040 24.601207702891 50.397602036192 + 8 0.904077787061 24.601207703465 50.397602035015 + 9 0.967680548103 26.331926848747 47.085117718189 + 10 1.001654700991 27.256410564338 45.488083344407 + + ============================================== + + EOM-CCSD transition properties + + ============================================== + + Excitation energies and oscillator strengths: + + ---------------------------------------------- + Excited State 1: Singlet-A 11.5712 eV 107.15 nm f=? + Right Eigenvector + Alpha Singles Amplitudes + I SymI A SymA Value + 1 1 2 1 -0.691638 + Beta Singles Amplitudes + I SymI A SymA Value + 1 1 2 1 -0.691638 + + ---------------------------------------------- + Excited State 2: Singlet-A 14.6152 eV 84.83 nm f=? + Right Eigenvector + Alpha Singles Amplitudes + I SymI A SymA Value + 1 1 3 1 0.690821 + Beta Singles Amplitudes + I SymI A SymA Value + 1 1 3 1 0.690821 + Alpha-Beta Doubles Amplitudes + I SymI J SymJ A SymA B SymB Value + 1 1 1 1 3 1 3 1 0.167711 + + ---------------------------------------------- + Excited State 3: Singlet-A 18.4399 eV 67.24 nm f=? + Right Eigenvector + Alpha Singles Amplitudes + I SymI A SymA Value + 1 1 5 1 -0.222967 + 1 1 6 1 0.657194 + Beta Singles Amplitudes + I SymI A SymA Value + 1 1 5 1 -0.222967 + 1 1 6 1 0.657194 + + ---------------------------------------------- + Excited State 4: Singlet-A 18.4399 eV 67.24 nm f=? + Right Eigenvector + Alpha Singles Amplitudes + I SymI A SymA Value + 1 1 5 1 0.634784 + 1 1 6 1 0.280479 + Beta Singles Amplitudes + I SymI A SymA Value + 1 1 5 1 0.634784 + 1 1 6 1 0.280479 + + ---------------------------------------------- + Excited State 5: Singlet-A 19.5276 eV 63.49 nm f=? + Right Eigenvector + Alpha Singles Amplitudes + I SymI A SymA Value + 1 1 4 1 0.687672 + Beta Singles Amplitudes + I SymI A SymA Value + 1 1 4 1 0.687672 + Alpha-Beta Doubles Amplitudes + I SymI J SymJ A SymA B SymB Value + 1 1 1 1 2 1 3 1 0.115439 + 1 1 1 1 3 1 2 1 0.115439 + + ---------------------------------------------- + Excited State 6: Singlet-A 21.7154 eV 57.09 nm f=? + Right Eigenvector + Alpha Singles Amplitudes + I SymI A SymA Value + 1 1 7 1 0.343256 + Beta Singles Amplitudes + I SymI A SymA Value + 1 1 7 1 0.343256 + Alpha-Beta Doubles Amplitudes + I SymI J SymJ A SymA B SymB Value + 1 1 1 1 2 1 2 1 -0.688057 + 1 1 1 1 2 1 4 1 0.348365 + 1 1 1 1 4 1 2 1 0.348365 + 1 1 1 1 4 1 4 1 -0.115412 + + ---------------------------------------------- + Excited State 7: Singlet-A 24.6012 eV 50.40 nm f=? + Right Eigenvector + Alpha Singles Amplitudes + I SymI A SymA Value + 1 1 8 1 -0.437696 + 1 1 9 1 -0.449213 + Beta Singles Amplitudes + I SymI A SymA Value + 1 1 8 1 -0.437696 + 1 1 9 1 -0.449213 + Alpha-Beta Doubles Amplitudes + I SymI J SymJ A SymA B SymB Value + 1 1 1 1 2 1 5 1 0.211366 + 1 1 1 1 2 1 6 1 0.149900 + 1 1 1 1 4 1 5 1 -0.135605 + 1 1 1 1 5 1 2 1 0.211366 + 1 1 1 1 5 1 4 1 -0.135605 + 1 1 1 1 6 1 2 1 0.149900 + + ---------------------------------------------- + Excited State 8: Singlet-A 24.6012 eV 50.40 nm f=? + Right Eigenvector + Alpha Singles Amplitudes + I SymI A SymA Value + 1 1 8 1 -0.626421 + Beta Singles Amplitudes + I SymI A SymA Value + 1 1 8 1 -0.626421 + Alpha-Beta Doubles Amplitudes + I SymI J SymJ A SymA B SymB Value + 1 1 1 1 2 1 5 1 0.252236 + 1 1 1 1 4 1 5 1 -0.161826 + 1 1 1 1 5 1 2 1 0.252236 + 1 1 1 1 5 1 4 1 -0.161826 + + ---------------------------------------------- + Excited State 9: Singlet-A 26.3319 eV 47.09 nm f=? + Right Eigenvector + Alpha Singles Amplitudes + I SymI A SymA Value + 1 1 7 1 0.588046 + Beta Singles Amplitudes + I SymI A SymA Value + 1 1 7 1 0.588046 + Alpha-Beta Doubles Amplitudes + I SymI J SymJ A SymA B SymB Value + 1 1 1 1 2 1 2 1 0.464985 + 1 1 1 1 2 1 4 1 -0.135002 + 1 1 1 1 4 1 2 1 -0.135002 + + ---------------------------------------------- + Excited State 10: Singlet-A 27.2564 eV 45.49 nm f=? + Right Eigenvector + Alpha-Beta Doubles Amplitudes + I SymI J SymJ A SymA B SymB Value + 1 1 1 1 2 1 3 1 -0.533692 + 1 1 1 1 3 1 2 1 -0.533692 + 1 1 1 1 3 1 4 1 0.399815 + 1 1 1 1 4 1 3 1 0.399815 + Total Energy, E(EOM-CCSD) = -0.153214091813 + SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=2 NState= 10 LETran= 350. + Discarding MO integrals. + Leave Link 913 at Fri Dec 4 12:22:43 2020, MaxMem= 33554432 cpu: 8.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l108.exe) + Variable Step Value + -------- ---- ----------- + 1 10 1.889726 + Leave Link 108 at Fri Dec 4 12:22:43 2020, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe) + --------------------------------------------------------------------------------------------------- + Z-MATRIX (ANGSTROMS AND DEGREES) + CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J + --------------------------------------------------------------------------------------------------- + 1 1 H + 2 2 H 1 1.000000( 1) + --------------------------------------------------------------------------------------------------- + Z-Matrix orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 0.000000 0.000000 1.000000 + --------------------------------------------------------------------- + Symmetry turned off by external request. + Stoichiometry H2 + Framework group D*H[C*(H.H)] + Deg. of freedom 1 + Full point group D*H NOp 8 + Rotational constants (GHZ): 0.0000000 1002.9102006 1002.9102006 + Leave Link 202 at Fri Dec 4 12:22:43 2020, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) + Standard basis: CC-pVQZ (6D, 10F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + 70 basis functions, 74 primitive gaussians, 70 cartesian basis functions + 1 alpha electrons 1 beta electrons + nuclear repulsion energy 0.5291772086 Hartrees. + IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 + IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 + NAtoms= 2 NActive= 2 NUniq= 2 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 1 integral format. + Two-electron integral symmetry is turned off. + Leave Link 301 at Fri Dec 4 12:22:44 2020, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + NBasis= 70 RedAO= T EigKep= 1.71D-04 NBF= 70 + NBsUse= 70 1.00D-06 EigRej= -1.00D+00 NBFU= 70 + Leave Link 302 at Fri Dec 4 12:22:44 2020, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l308.exe) + Leave Link 308 at Fri Dec 4 12:22:44 2020, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Fri Dec 4 12:22:44 2020, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) + Initial guess from the checkpoint file: "./Gau-33080.chk" + B after Tr= 0.000000 0.000000 0.047243 + Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. + Guess basis will be translated and rotated to current coordinates. + JPrj=2 DoOrth=T DoCkMO=T. + Generating alternative initial guess. + ExpMin= 8.99D-02 ExpMax= 8.26D+01 ExpMxC= 8.26D+01 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 + Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Harris En= -1.15684170111061 + Leave Link 401 at Fri Dec 4 12:22:44 2020, MaxMem= 33554432 cpu: 0.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe) + Closed shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + Two-electron integral symmetry not used. + Keep R1 ints in memory in canonical form, NReq=5071919. + IVT= 34094 IEndB= 34094 NGot= 33554432 MDV= 30431484 + LenX= 30431484 LenY= 30426143 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 2485 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + + Cycle 1 Pass 1 IDiag 1: + E= -1.10222761692475 + DIIS: error= 5.05D-03 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -1.10222761692475 IErMin= 1 ErrMin= 5.05D-03 + ErrMax= 5.05D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.41D-04 BMatP= 2.41D-04 + IDIUse=3 WtCom= 9.49D-01 WtEn= 5.05D-02 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 2.343 Goal= None Shift= 0.000 + GapD= 2.343 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. + RMSDP=9.68D-05 MaxDP=1.24D-03 OVMax= 8.94D-03 + + Cycle 2 Pass 1 IDiag 1: + E= -1.10246274806758 Delta-E= -0.000235131143 Rises=F Damp=F + DIIS: error= 7.47D-04 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -1.10246274806758 IErMin= 2 ErrMin= 7.47D-04 + ErrMax= 7.47D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.38D-06 BMatP= 2.41D-04 + IDIUse=3 WtCom= 9.93D-01 WtEn= 7.47D-03 + Coeff-Com: -0.109D+00 0.111D+01 + Coeff-En: 0.000D+00 0.100D+01 + Coeff: -0.108D+00 0.111D+01 + Gap= 0.636 Goal= None Shift= 0.000 + RMSDP=2.56D-05 MaxDP=3.63D-04 DE=-2.35D-04 OVMax= 1.86D-03 + + Cycle 3 Pass 1 IDiag 1: + E= -1.10246941370331 Delta-E= -0.000006665636 Rises=F Damp=F + DIIS: error= 5.45D-05 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -1.10246941370331 IErMin= 3 ErrMin= 5.45D-05 + ErrMax= 5.45D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.32D-08 BMatP= 3.38D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.195D-01-0.224D+00 0.120D+01 + Coeff: 0.195D-01-0.224D+00 0.120D+01 + Gap= 0.636 Goal= None Shift= 0.000 + RMSDP=5.81D-06 MaxDP=1.42D-04 DE=-6.67D-06 OVMax= 2.85D-04 + + Cycle 4 Pass 1 IDiag 1: + E= -1.10246953243309 Delta-E= -0.000000118730 Rises=F Damp=F + DIIS: error= 4.98D-06 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -1.10246953243309 IErMin= 4 ErrMin= 4.98D-06 + ErrMax= 4.98D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.19D-10 BMatP= 4.32D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.269D-02 0.339D-01-0.235D+00 0.120D+01 + Coeff: -0.269D-02 0.339D-01-0.235D+00 0.120D+01 + Gap= 0.636 Goal= None Shift= 0.000 + RMSDP=9.44D-07 MaxDP=2.71D-05 DE=-1.19D-07 OVMax= 2.76D-05 + + Cycle 5 Pass 1 IDiag 1: + E= -1.10246953349917 Delta-E= -0.000000001066 Rises=F Damp=F + DIIS: error= 2.76D-07 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -1.10246953349917 IErMin= 5 ErrMin= 2.76D-07 + ErrMax= 2.76D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.39D-13 BMatP= 4.19D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.217D-03-0.287D-02 0.217D-01-0.146D+00 0.113D+01 + Coeff: 0.217D-03-0.287D-02 0.217D-01-0.146D+00 0.113D+01 + Gap= 0.636 Goal= None Shift= 0.000 + RMSDP=6.44D-08 MaxDP=1.90D-06 DE=-1.07D-09 OVMax= 1.15D-06 + + Cycle 6 Pass 1 IDiag 1: + E= -1.10246953350128 Delta-E= -0.000000000002 Rises=F Damp=F + DIIS: error= 1.15D-08 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -1.10246953350128 IErMin= 6 ErrMin= 1.15D-08 + ErrMax= 1.15D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.28D-15 BMatP= 9.39D-13 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.119D-04 0.159D-03-0.125D-02 0.895D-02-0.958D-01 0.109D+01 + Coeff: -0.119D-04 0.159D-03-0.125D-02 0.895D-02-0.958D-01 0.109D+01 + Gap= 0.636 Goal= None Shift= 0.000 + RMSDP=2.03D-09 MaxDP=5.33D-08 DE=-2.10D-12 OVMax= 3.13D-08 + + SCF Done: E(RHF) = -1.10246953350 A.U. after 6 cycles + NFock= 6 Conv=0.20D-08 -V/T= 2.1983 + KE= 9.200216655979D-01 PE=-3.130503305697D+00 EE= 5.788348980077D-01 + Leave Link 502 at Fri Dec 4 12:22:44 2020, MaxMem= 33554432 cpu: 0.3 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) + Range of M.O.s used for correlation: 1 70 + NBasis= 70 NAE= 1 NBE= 1 NFC= 0 NFV= 0 + NROrb= 70 NOA= 1 NOB= 1 NVA= 69 NVB= 69 + + **** Warning!!: The largest alpha MO coefficient is 0.32531651D+02 + + Leave Link 801 at Fri Dec 4 12:22:45 2020, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l914.exe) + RHF ground state + Change in basis so generating new CIS guesses. + MDV= 33554432 DFT=F DoStab=F Mixed=F DoRPA=F DoScal=F NonHer=F + Keep R1, R2, and R3 ints in memory in canonical form, NReq=11207707. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 2485 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Making orbital integer symmetry assigments: + 40 initial guesses have been made. + Convergence on wavefunction: 0.001000000000000 + Davidson Disk Diagonalization: ConvIn= 1.00D-03 SkipCon=T Conv= 1.00D-03. + Max sub-space: 200 roots to seek: 40 dimension of matrix: 138 + Iteration 1 Dimension 40 NMult 0 NNew 40 + CISAX will form 40 AO SS matrices at one time. + NMat= 40 NSing= 40 JSym2X= 0. + Excitation Energies [eV] at current iteration: + Root 1 : 11.163208733032500 + Root 2 : 14.389456479483760 + Root 3 : 18.197742962323120 + Root 4 : 18.197742962323250 + Root 5 : 19.018219097896600 + Root 6 : 24.712153313414140 + Root 7 : 25.169276830310760 + Root 8 : 25.169276830310950 + Root 9 : 33.876311139202290 + Root 10 : 35.313314300477000 + Root 11 : 39.869333895079810 + Root 12 : 50.131132306006680 + Root 13 : 50.131132306007140 + Root 14 : 54.621908037388970 + Root 15 : 54.621908037388980 + Root 16 : 55.759202963650620 + Root 17 : 60.781107803590500 + Root 18 : 60.781107803591300 + Root 19 : 64.841159938721420 + Root 20 : 64.841159938721870 + Root 21 : 68.660420521085870 + Root 22 : 68.660420521086070 + Root 23 : 70.971886884655130 + Root 24 : 82.755776341872800 + Root 25 : 87.822529043062900 + Root 26 : 87.822529043062960 + Root 27 : 89.622702083525950 + Root 28 : 91.945237135840390 + Root 29 : 118.606008626371100 + Root 30 : 120.347542225071700 + Root 31 : 120.347542225072000 + Root 32 : 127.009156363269600 + Root 33 : 128.709710792633000 + Root 34 : 128.709710792633800 + Root 35 : 155.033779964904000 + Root 36 : 155.033779964904300 + Root 37 : 158.300007923038800 + Root 38 : 158.300007923039600 + Root 39 : 168.288416705631400 + Root 40 : 173.944103763729600 + Iteration 2 Dimension 66 NMult 40 NNew 26 + CISAX will form 26 AO SS matrices at one time. + NMat= 26 NSing= 26 JSym2X= 0. + Root 1 has converged. + Root 2 has converged. + New state 3 was old state 4 + Root 3 not converged, maximum delta is 0.057916428499606 + New state 4 was old state 3 + Root 4 not converged, maximum delta is 0.057916428499606 + Root 5 has converged. + Root 6 has converged. + Root 7 not converged, maximum delta is 0.186970436540856 + Root 8 not converged, maximum delta is 0.186970436540856 + Root 9 has converged. + Root 10 has converged. + Excitation Energies [eV] at current iteration: + Root 1 : 11.163172103427050 Change is -0.000036629605457 + Root 2 : 14.389376791213120 Change is -0.000079688270644 + Root 3 : 18.197684477421670 Change is -0.000058484901580 + Root 4 : 18.197684477421720 Change is -0.000058484901396 + Root 5 : 19.018101443638640 Change is -0.000117654257962 + Root 6 : 24.712130107836810 Change is -0.000023205577332 + Root 7 : 25.169263408338400 Change is -0.000013421972364 + Root 8 : 25.169263408338790 Change is -0.000013421972165 + Root 9 : 33.876283857398530 Change is -0.000027281803767 + Root 10 : 35.313016771293200 Change is -0.000297529183799 + Root 11 : 39.869088539693000 Change is -0.000245355386814 + Root 12 : 50.130374790836230 Change is -0.000757515170461 + Root 13 : 50.130374790836630 Change is -0.000757515170503 + Root 14 : 54.621529654542610 Change is -0.000378382846363 + Root 15 : 54.621529654542640 Change is -0.000378382846339 + Root 16 : 55.758851219991890 Change is -0.000351743658724 + Root 17 : 60.780940872303930 Change is -0.000166931286576 + Root 18 : 60.780940872304360 Change is -0.000166931286938 + Root 19 : 64.840107921427970 Change is -0.001052017293441 + Root 20 : 64.840107921428360 Change is -0.001052017293526 + Root 21 : 68.660020919740460 Change is -0.000399601345410 + Root 22 : 68.660020919740690 Change is -0.000399601345386 + Root 23 : 70.971688471283060 Change is -0.000198413372080 + Root 24 : 82.754392232855520 Change is -0.001384109017280 + Root 25 : 87.822174028954730 Change is -0.000355014108165 + Root 26 : 87.822174028954920 Change is -0.000355014108044 + Root 27 : 89.621324327998890 Change is -0.001377755527061 + Root 28 : 91.943692277445290 Change is -0.001544858395093 + Root 29 : 118.603602855620900 Change is -0.002405770750235 + Root 30 : 120.345666092978000 Change is -0.001876132093634 + Root 31 : 120.345666092978100 Change is -0.001876132093852 + Root 32 : 127.007534045207400 Change is -0.001622318062214 + Root 33 : 128.708322396496800 Change is -0.001388396136142 + Root 34 : 128.708322396497700 Change is -0.001388396136045 + Root 35 : 155.033570588281300 Change is -0.000209376622728 + Root 36 : 155.033570588282100 Change is -0.000209376622269 + Root 37 : 158.300007923038900 Change is 0.000000000000097 + Root 38 : 158.300007923039800 Change is 0.000000000000193 + Root 39 : 168.287785143806800 Change is -0.000631561824561 + Root 40 : 173.944103763729500 Change is -0.000000000000097 + Convergence achieved on expansion vectors. + *********************************************************************** + Excited states from singles matrix: + *********************************************************************** + + 1PDM for each excited state written to RWF 633 + Ground to excited state transition densities written to RWF 633 + Ground to excited state transition electric dipole moments (Au): + state X Y Z Dip. S. Osc. + 1 0.0000 0.0000 1.5516 2.4074 0.6584 + 2 0.0000 0.0000 0.0000 0.0000 0.0000 + 3 -0.4019 1.2368 0.0000 1.6912 0.7540 + 4 1.2368 0.4019 0.0000 1.6912 0.7540 + 5 0.0000 0.0000 -0.6464 0.4179 0.1947 + 6 0.0000 0.0000 0.0000 0.0000 0.0000 + 7 0.0000 0.0000 0.0000 0.0000 0.0000 + 8 0.0000 0.0000 0.0000 0.0000 0.0000 + 9 0.0000 0.0000 -0.0099 0.0001 0.0001 + 10 0.0000 0.0000 0.0000 0.0000 0.0000 + Ground to excited state transition velocity dipole moments (Au): + state X Y Z Dip. S. Osc. + 1 0.0000 0.0000 -0.4978 0.2478 0.4027 + 2 0.0000 0.0000 0.0000 0.0000 0.0000 + 3 0.2144 -0.6598 0.0000 0.4814 0.4799 + 4 -0.6598 -0.2144 0.0000 0.4814 0.4799 + 5 0.0000 0.0000 0.3133 0.0981 0.0936 + 6 0.0000 0.0000 0.0000 0.0000 0.0000 + 7 0.0000 0.0000 0.0000 0.0000 0.0000 + 8 0.0000 0.0000 0.0000 0.0000 0.0000 + 9 0.0000 0.0000 0.0473 0.0022 0.0012 + 10 0.0000 0.0000 0.0000 0.0000 0.0000 + Ground to excited state transition magnetic dipole moments (Au): + state X Y Z + 1 0.0000 0.0000 0.0000 + 2 0.0000 0.0000 0.0000 + 3 0.6235 0.2026 0.0000 + 4 0.2026 -0.6235 0.0000 + 5 0.0000 0.0000 0.0000 + 6 0.0000 0.0000 0.0000 + 7 -0.2480 -0.1126 0.0000 + 8 -0.1126 0.2480 0.0000 + 9 0.0000 0.0000 0.0000 + 10 0.0000 0.0000 0.0000 + Ground to excited state transition velocity quadrupole moments (Au): + state XX YY ZZ XY XZ YZ + 1 0.0000 0.0000 -0.9408 0.0000 0.0000 0.0000 + 2 -0.7592 -0.7592 -0.6610 0.0000 0.0000 0.0000 + 3 0.0000 0.0000 0.0000 0.0000 0.2026 -0.6235 + 4 0.0000 0.0000 0.0000 0.0000 -0.6235 -0.2026 + 5 0.0000 0.0000 0.5920 0.0000 0.0000 0.0000 + 6 -0.4113 -0.4113 1.7155 0.0000 0.0000 0.0000 + 7 0.0000 0.0000 0.0000 0.0000 -0.5154 1.1348 + 8 0.0000 0.0000 0.0000 0.0000 1.1348 0.5154 + 9 0.0000 0.0000 0.0893 0.0000 0.0000 0.0000 + 10 0.5677 0.5677 -0.0058 0.0000 0.0000 0.0000 + <0|del|b> * + <0|del|b> * + Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss) + state XX YY ZZ R(velocity) E-M Angle + 1 0.0000 0.0000 0.0000 0.0000 90.00 + 2 0.0000 0.0000 0.0000 0.0000 90.00 + 3 0.0000 0.0000 0.0000 0.0000 90.00 + 4 0.0000 0.0000 0.0000 0.0000 90.00 + 5 0.0000 0.0000 0.0000 0.0000 90.00 + 6 0.0000 0.0000 0.0000 0.0000 90.00 + 7 0.0000 0.0000 0.0000 0.0000 90.00 + 8 0.0000 0.0000 0.0000 0.0000 90.00 + 9 0.0000 0.0000 0.0000 0.0000 90.00 + 10 0.0000 0.0000 0.0000 0.0000 90.00 + 1/2[<0|r|b>* + (<0|rxdel|b>*)*] + Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss) + state XX YY ZZ R(length) + 1 0.0000 0.0000 0.0000 0.0000 + 2 0.0000 0.0000 0.0000 0.0000 + 3 177.1719 -177.1838 0.0000 -0.0040 + 4 -177.1838 177.1719 0.0000 -0.0040 + 5 0.0000 0.0000 0.0000 0.0000 + 6 0.0000 0.0000 0.0000 0.0000 + 7 0.0000 0.0000 0.0000 0.0000 + 8 0.0000 0.0000 0.0000 0.0000 + 9 0.0000 0.0000 0.0000 0.0000 + 10 0.0000 0.0000 0.0000 0.0000 + 1/2[<0|del|b>* + (<0|r|b>*)*] (Au) + state X Y Z Dip. S. Osc.(frdel) + 1 0.0000 0.0000 -0.7724 0.7724 0.5149 + 2 0.0000 0.0000 0.0000 0.0000 0.0000 + 3 -0.0862 -0.8161 0.0000 0.9023 0.6015 + 4 -0.8161 -0.0862 0.0000 0.9023 0.6015 + 5 0.0000 0.0000 -0.2025 0.2025 0.1350 + 6 0.0000 0.0000 0.0000 0.0000 0.0000 + 7 0.0000 0.0000 0.0000 0.0000 0.0000 + 8 0.0000 0.0000 0.0000 0.0000 0.0000 + 9 0.0000 0.0000 -0.0005 0.0005 0.0003 + 10 0.0000 0.0000 0.0000 0.0000 0.0000 + + Excitation energies and oscillator strengths: + + Excited state symmetry could not be determined. + Excited State 1: Singlet-?Sym 11.1632 eV 111.07 nm f=0.6584 =0.000 + 1 -> 2 0.70628 + + Excited state symmetry could not be determined. + Excited State 2: Singlet-?Sym 14.3894 eV 86.16 nm f=0.0000 =0.000 + 1 -> 3 0.70687 + + Excited state symmetry could not be determined. + Excited State 3: Singlet-?Sym 18.1977 eV 68.13 nm f=0.7540 =0.000 + 1 -> 5 0.26325 + 1 -> 6 0.65619 + + Excited state symmetry could not be determined. + Excited State 4: Singlet-?Sym 18.1977 eV 68.13 nm f=0.7540 =0.000 + 1 -> 5 0.65619 + 1 -> 6 -0.26325 + + Excited state symmetry could not be determined. + Excited State 5: Singlet-?Sym 19.0181 eV 65.19 nm f=0.1947 =0.000 + 1 -> 4 0.70605 + + Excited state symmetry could not be determined. + Excited State 6: Singlet-?Sym 24.7121 eV 50.17 nm f=0.0000 =0.000 + 1 -> 7 0.70500 + + Excited state symmetry could not be determined. + Excited State 7: Singlet-?Sym 25.1693 eV 49.26 nm f=0.0000 =0.000 + 1 -> 8 0.57162 + 1 -> 9 -0.41556 + + Excited state symmetry could not be determined. + Excited State 8: Singlet-?Sym 25.1693 eV 49.26 nm f=0.0000 =0.000 + 1 -> 8 0.41556 + 1 -> 9 0.57162 + + Excited state symmetry could not be determined. + Excited State 9: Singlet-?Sym 33.8763 eV 36.60 nm f=0.0001 =0.000 + 1 -> 10 0.70603 + + Excited state symmetry could not be determined. + Excited State 10: Singlet-?Sym 35.3130 eV 35.11 nm f=0.0000 =0.000 + 1 -> 11 0.70501 + This state for optimization and/or second-order correction. + Total Energy, E(CIS) = 0.195260010588 + Copying the excited state density for this state as the 1-particle RhoCI density. + SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 10 LETran= 190. + Leave Link 914 at Fri Dec 4 12:22:46 2020, MaxMem= 33554432 cpu: 0.6 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) + Windowed orbitals will be sorted by symmetry type. + Range of M.O.s used for correlation: 1 70 + NBasis= 70 NAE= 1 NBE= 1 NFC= 0 NFV= 0 + NROrb= 70 NOA= 1 NOB= 1 NVA= 69 NVB= 69 + + **** Warning!!: The largest alpha MO coefficient is 0.32531651D+02 + + Leave Link 801 at Fri Dec 4 12:22:46 2020, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe) + Closed-shell transformation, MDV= 33554432 ITran=4 ISComp=1. + Semi-Direct transformation. + ModeAB= 2 MOrb= 1 LenV= 33275795 + LASXX= 166635 LTotXX= 166635 LenRXX= 166635 + LTotAB= 173881 MaxLAS= 173950 LenRXY= 173950 + NonZer= 333270 LenScr= 917504 LnRSAI= 0 + LnScr1= 0 LExtra= 0 Total= 1258089 + MaxDsk= -1 SrtSym= F ITran= 4 + DoSDTr: NPSUse= 1 + JobTyp=0 Pass 1: I= 1 to 1. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Complete sort for second half transformation. + Second half transformation complete. + Spin components of T(2) and E(2): + alpha-alpha T2 = 0.0000000000D+00 E2= 0.0000000000D+00 + alpha-beta T2 = 0.1418817524D-01 E2= -0.3467018682D-01 + beta-beta T2 = 0.0000000000D+00 E2= 0.0000000000D+00 + ANorm= 0.1007069102D+01 + E2 = -0.3467018682D-01 EUMP2 = -0.11371397203248D+01 + Leave Link 804 at Fri Dec 4 12:22:47 2020, MaxMem= 33554432 cpu: 0.3 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe) + CIDS: MDV= 33554432. + IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0 + Using DD3R+UMP44R for 1st iteration, S=T. + Using DD4RQ for 2nd and later iterations. + Keep R2 and R3 ints in memory in canonical form, NReq=8119048. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 2485 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Coupled Cluster theory with single and double substitutions + =========================================================== + Iterations= 50 Convergence= 0.100D-07 + Iteration Nr. 1 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + MP4(R+Q)= 0.49190669D-03 + Maximum subspace dimension= 5 + Norm of the A-vectors is 3.6315532D-02 conv= 1.00D-06. + RLE energy= -0.0416652680 + E3= -0.63178190D-02 EUMP3= -0.11434575393D+01 + E4(DQ)= -0.21310647D-02 UMP4(DQ)= -0.11455886040D+01 + E4(SDQ)= -0.23196528D-02 UMP4(SDQ)= -0.11457771921D+01 + VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: + DE(Corr)= -0.40490882E-01 E(Corr)= -1.1429604152 + NORM(A)= 0.10121507D+01 + Iteration Nr. 2 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Norm of the A-vectors is 1.2213381D-02 conv= 1.00D-06. + RLE energy= -0.0445596532 + DE(Corr)= -0.43445218E-01 E(CORR)= -1.1459147518 Delta=-2.95D-03 + NORM(A)= 0.10147861D+01 + Iteration Nr. 3 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Norm of the A-vectors is 2.4154669D-03 conv= 1.00D-06. + RLE energy= -0.0446556389 + DE(Corr)= -0.44535872E-01 E(CORR)= -1.1470054051 Delta=-1.09D-03 + NORM(A)= 0.10151072D+01 + Iteration Nr. 4 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Norm of the A-vectors is 3.8630129D-04 conv= 1.00D-06. + RLE energy= -0.0446841780 + DE(Corr)= -0.44669303E-01 E(CORR)= -1.1471388360 Delta=-1.33D-04 + NORM(A)= 0.10151548D+01 + Iteration Nr. 5 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Norm of the A-vectors is 4.1964751D-05 conv= 1.00D-06. + RLE energy= -0.0446812233 + DE(Corr)= -0.44682075E-01 E(CORR)= -1.1471516083 Delta=-1.28D-05 + NORM(A)= 0.10151531D+01 + Iteration Nr. 6 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Norm of the A-vectors is 5.4691836D-06 conv= 1.00D-06. + RLE energy= -0.0446813050 + DE(Corr)= -0.44681269E-01 E(CORR)= -1.1471508021 Delta= 8.06D-07 + NORM(A)= 0.10151531D+01 + Iteration Nr. 7 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Norm of the A-vectors is 8.1844370D-07 conv= 1.00D-06. + RLE energy= -0.0446812852 + DE(Corr)= -0.44681278E-01 E(CORR)= -1.1471508115 Delta=-9.43D-09 + NORM(A)= 0.10151531D+01 + CI/CC converged in 7 iterations to DelEn=-9.43D-09 Conv= 1.00D-08 ErrA1= 8.18D-07 Conv= 1.00D-06 + Largest amplitude= 7.19D-02 + + Z-AMPLITUDE ITERATIONS + + + ====================================== + + EOM-CCSD + + ====================================== + + Processing Closed Shell Singlets + + ***************************************************** + Starting Irrep 1 + Dimension of the space: + Singles AA= 69, Singles BB= 69, Doubles AA= 0, + Doubles AB= 4761, Doubles BB= 0, Total= 4830 + EnOnly = T DoTwo = F, DoSame = F, DoRgt = T, DoLft = F, DoTrip = F, + MSek = 10, InMSek = 10, MConv = 10, MaxMI = 200, Conv = 1.00D-05 + + Right Eigenvector. + + Vector Nr. 1 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 2 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 3 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 4 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 5 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 6 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 7 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 8 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 9 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 10 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 10, NOld= 0, NNew= 10 + Right eigenvalues (eV) at iteration 1 + Root 1 = 12.357360879288 + Root 2 = 15.543848480279 + Root 3 = 19.365092439560 + Root 4 = 19.365092439560 + Root 5 = 20.242642878061 + Root 6 = 25.904848570934 + Root 7 = 26.349739391035 + Root 8 = 26.349739391035 + Root 9 = 35.063431515595 + Root 10 = 36.501650735810 + Right complex eigenvalues found among the MSek states: 4 + Norms of the Right Residuals + Root I= 1 Norm= 3.86D-01 Max= 1.02D-01 + Root I= 2 Norm= 3.46D-01 Max= 1.54D-01 + Root I= 3 Norm= 3.83D-01 Max= 1.08D-01 + Root I= 4 Norm= 3.83D-01 Max= 1.08D-01 + Root I= 5 Norm= 4.83D-01 Max= 9.92D-02 + Root I= 6 Norm= 3.82D-01 Max= 1.19D-01 + Root I= 7 Norm= 3.56D-01 Max= 8.20D-02 + Root I= 8 Norm= 3.56D-01 Max= 8.53D-02 + Root I= 9 Norm= 3.50D-01 Max= 7.29D-02 + Root I= 10 Norm= 4.66D-01 Max= 9.11D-02 + Root I= 11 Norm= 8.08D-01 Max= 6.84D-01 + Root I= 12 Norm= 8.08D-01 Max= 6.83D-01 + Root I= 13 Norm= 1.03D+00 Max= 9.33D-01 + Root I= 14 Norm= 1.03D+00 Max= 8.97D-01 + New vectors created: 14 + + Right Eigenvector. + + Vector Nr. 11 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 12 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 13 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 14 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 15 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 16 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 17 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 18 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 19 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 20 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 21 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 22 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 23 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 24 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 24, NOld= 10, NNew= 14 + Right eigenvalues (eV) at iteration 2 + Root 1 = 11.274911063957 + Root 2 = 14.506481511278 + Root 3 = 18.253581726222 + Root 4 = 18.253581726222 + Root 5 = 19.083455467054 + Root 6 = 23.471816176205 + Root 7 = 24.474743350094 + Root 8 = 24.474743350094 + Root 9 = 32.459423706963 + Root 10 = 33.146789353949 + Right complex eigenvalues found among the MSek states: 4 + Norms of the Right Residuals + Root I= 1 Norm= 1.04D-01 Max= 2.28D-02 + Root I= 2 Norm= 1.23D-01 Max= 2.75D-02 + Root I= 3 Norm= 9.32D-02 Max= 2.25D-02 + Root I= 4 Norm= 9.32D-02 Max= 2.60D-02 + Root I= 5 Norm= 1.41D-01 Max= 2.02D-02 + Root I= 6 Norm= 3.37D-01 Max= 7.96D-02 + Root I= 7 Norm= 1.84D-01 Max= 9.38D-02 + Root I= 8 Norm= 1.84D-01 Max= 8.18D-02 + Root I= 9 Norm= 4.00D-01 Max= 1.01D-01 + Root I= 10 Norm= 3.10D-01 Max= 7.67D-02 + Root I= 11 Norm= 7.28D-01 Max= 6.92D-01 + Root I= 12 Norm= 7.28D-01 Max= 5.54D-01 + Root I= 13 Norm= 1.08D+00 Max= 9.23D-01 + Root I= 14 Norm= 1.08D+00 Max= 7.85D-01 + New vectors created: 14 + + Right Eigenvector. + + Vector Nr. 25 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 26 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 27 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 28 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 29 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 30 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 31 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 32 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 33 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 34 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 35 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 36 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 37 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 38 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 38, NOld= 24, NNew= 14 + Right eigenvalues (eV) at iteration 3 + Root 1 = 11.225130505826 + Root 2 = 14.439058476895 + Root 3 = 18.205192427513 + Root 4 = 18.205192427513 + Root 5 = 18.989116289779 + Root 6 = 20.998329705004 + Root 7 = 24.050392367817 + Root 8 = 24.050392367817 + Root 9 = 26.230261917237 + Root 10 = 27.092727859854 + Right complex eigenvalues found among the MSek states: 4 + Norms of the Right Residuals + Root I= 1 Norm= 1.72D-02 Max= 3.42D-03 + Root I= 2 Norm= 2.99D-02 Max= 5.25D-03 + Root I= 3 Norm= 1.69D-02 Max= 3.59D-03 + Root I= 4 Norm= 1.69D-02 Max= 4.95D-03 + Root I= 5 Norm= 4.57D-02 Max= 7.44D-03 + Root I= 6 Norm= 2.25D-01 Max= 4.81D-02 + Root I= 7 Norm= 6.36D-02 Max= 1.96D-02 + Root I= 8 Norm= 6.36D-02 Max= 2.15D-02 + Root I= 9 Norm= 2.75D-01 Max= 6.18D-02 + Root I= 10 Norm= 2.78D-01 Max= 4.23D-02 + Root I= 11 Norm= 7.33D-01 Max= 5.83D-01 + Root I= 12 Norm= 7.33D-01 Max= 7.05D-01 + Root I= 13 Norm= 1.00D+00 Max= 7.46D-01 + Root I= 14 Norm= 1.00D+00 Max= 6.28D-01 + New vectors created: 14 + + Right Eigenvector. + + Vector Nr. 39 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 40 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 41 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 42 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 43 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 44 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 45 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 46 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 47 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 48 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 49 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 50 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 51 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 52 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 52, NOld= 38, NNew= 14 + Right eigenvalues (eV) at iteration 4 + Root 1 = 11.223952984253 + Root 2 = 14.436651571446 + Root 3 = 18.204682168663 + Root 4 = 18.204682168663 + Root 5 = 18.983640281671 + Root 6 = 20.608034214036 + Root 7 = 24.028928805906 + Root 8 = 24.028928805906 + Root 9 = 25.717922245877 + Root 10 = 26.340205411919 + Right complex eigenvalues found among the MSek states: 4 + Norms of the Right Residuals + Root I= 1 Norm= 2.83D-03 Max= 4.82D-04 + Root I= 2 Norm= 5.92D-03 Max= 1.07D-03 + Root I= 3 Norm= 2.61D-03 Max= 3.57D-04 + Root I= 4 Norm= 2.61D-03 Max= 3.48D-04 + Root I= 5 Norm= 9.31D-03 Max= 1.53D-03 + Root I= 6 Norm= 4.91D-02 Max= 8.10D-03 + Root I= 7 Norm= 1.29D-02 Max= 4.00D-03 + Root I= 8 Norm= 1.29D-02 Max= 3.50D-03 + Root I= 9 Norm= 6.15D-02 Max= 1.33D-02 + Root I= 10 Norm= 6.93D-02 Max= 1.18D-02 + Root I= 11 Norm= 7.10D-01 Max= 6.58D-01 + Root I= 12 Norm= 7.10D-01 Max= 6.72D-01 + Root I= 13 Norm= 9.53D-01 Max= 5.39D-01 + Root I= 14 Norm= 9.53D-01 Max= 7.08D-01 + New vectors created: 14 + + Right Eigenvector. + + Vector Nr. 53 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 54 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 55 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 56 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 57 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 58 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 59 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 60 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 61 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 62 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 63 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 64 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 65 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 66 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 66, NOld= 52, NNew= 14 + Right eigenvalues (eV) at iteration 5 + Root 1 = 11.223899729392 + Root 2 = 14.436532019277 + Root 3 = 18.204655000024 + Root 4 = 18.204655000024 + Root 5 = 18.983108624332 + Root 6 = 20.591090428685 + Root 7 = 24.026642108331 + Root 8 = 24.026642108331 + Root 9 = 25.699365289117 + Root 10 = 26.283043106941 + Right complex eigenvalues found among the MSek states: 4 + Norms of the Right Residuals + Root I= 1 Norm= 3.97D-04 Max= 5.86D-05 + Root I= 2 Norm= 8.65D-04 Max= 1.38D-04 + Root I= 3 Norm= 2.84D-04 Max= 4.37D-05 + Root I= 4 Norm= 2.84D-04 Max= 4.81D-05 + Root I= 5 Norm= 1.58D-03 Max= 3.52D-04 + Root I= 6 Norm= 8.28D-03 Max= 1.12D-03 + Root I= 7 Norm= 2.84D-03 Max= 8.44D-04 + Root I= 8 Norm= 2.84D-03 Max= 8.59D-04 + Root I= 9 Norm= 1.06D-02 Max= 1.74D-03 + Root I= 10 Norm= 1.44D-02 Max= 3.03D-03 + Root I= 11 Norm= 6.87D-01 Max= 5.80D-01 + Root I= 12 Norm= 6.87D-01 Max= 6.48D-01 + Root I= 13 Norm= 9.10D-01 Max= 5.92D-01 + Root I= 14 Norm= 9.10D-01 Max= 5.12D-01 + New vectors created: 14 + + Right Eigenvector. + + Vector Nr. 67 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 68 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 69 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 70 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 71 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 72 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 73 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 74 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 75 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 76 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 77 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 78 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 79 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 80 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 80, NOld= 66, NNew= 14 + Right eigenvalues (eV) at iteration 6 + Root 1 = 11.223900555738 + Root 2 = 14.436575637108 + Root 3 = 18.204660558319 + Root 4 = 18.204660558319 + Root 5 = 18.983159351434 + Root 6 = 20.591251016145 + Root 7 = 24.026375500102 + Root 8 = 24.026375500102 + Root 9 = 25.698491388508 + Root 10 = 26.280660433683 + Right complex eigenvalues found among the MSek states: 2 + Norms of the Right Residuals + Root I= 1 Norm= 4.75D-05 Max= 8.76D-06 + Root I= 2 Norm= 1.40D-04 Max= 1.93D-05 + Root I= 3 Norm= 3.96D-05 Max= 1.22D-05 + Root I= 4 Norm= 3.96D-05 Max= 1.26D-05 + Root I= 5 Norm= 2.59D-04 Max= 4.20D-05 + Root I= 6 Norm= 1.60D-03 Max= 2.80D-04 + Root I= 7 Norm= 5.95D-04 Max= 7.27D-05 + Root I= 8 Norm= 5.95D-04 Max= 8.37D-05 + Root I= 9 Norm= 2.01D-03 Max= 3.85D-04 + Root I= 10 Norm= 2.70D-03 Max= 4.19D-04 + Root I= 11 Norm= 9.66D-01 Max= 7.42D-01 + Root I= 12 Norm= 9.66D-01 Max= 5.93D-01 + New vectors created: 12 + + Right Eigenvector. + + Vector Nr. 81 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 82 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 83 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 84 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 85 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 86 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 87 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 88 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 89 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 90 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 91 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 92 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 92, NOld= 80, NNew= 12 + Right eigenvalues (eV) at iteration 7 + Root 1 = 11.223900343111 + Root 2 = 14.436578312521 + Root 3 = 18.204660256485 + Root 4 = 18.204660256485 + Root 5 = 18.983157264764 + Root 6 = 20.591293118567 + Root 7 = 24.026390583109 + Root 8 = 24.026390583109 + Root 9 = 25.698431567086 + Root 10 = 26.279736708233 + Right complex eigenvalues found among the MSek states: 2 + Norms of the Right Residuals + Root I= 1 Norm= 5.77D-06 Max= 9.27D-07 + Root I= 2 Norm= 1.66D-05 Max= 2.49D-06 + Root I= 3 Norm= 7.61D-06 Max= 1.41D-06 + Root I= 4 Norm= 7.58D-06 Max= 1.40D-06 + Root I= 5 Norm= 2.85D-05 Max= 4.47D-06 + Root I= 6 Norm= 2.83D-04 Max= 5.83D-05 + Root I= 7 Norm= 6.14D-05 Max= 1.48D-05 + Root I= 8 Norm= 6.14D-05 Max= 1.12D-05 + Root I= 9 Norm= 4.63D-04 Max= 8.16D-05 + Root I= 10 Norm= 4.73D-04 Max= 7.55D-05 + Root I= 11 Norm= 9.72D-01 Max= 6.90D-01 + Root I= 12 Norm= 9.72D-01 Max= 7.50D-01 + New vectors created: 11 + + Right Eigenvector. + + Vector Nr. 93 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 94 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 95 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 96 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 97 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 98 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 99 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 100 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 101 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 102 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 103 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 103, NOld= 92, NNew= 11 + Right eigenvalues (eV) at iteration 8 + Root 1 = 11.223900304895 + Root 2 = 14.436578410780 + Root 3 = 18.204660167735 + Root 4 = 18.204660167795 + Root 5 = 18.983156909651 + Root 6 = 20.591303025237 + Root 7 = 24.026389765447 + Root 8 = 24.026389765447 + Root 9 = 25.698433919174 + Root 10 = 26.279593624118 + Norms of the Right Residuals + Root I= 1 Norm= 3.67D-06 Max= 5.22D-07 + Root I= 2 Norm= 2.36D-06 Max= 3.68D-07 + Root I= 3 Norm= 2.03D-06 Max= 2.57D-07 + Root I= 4 Norm= 2.04D-06 Max= 2.82D-07 + Root I= 5 Norm= 3.51D-06 Max= 5.65D-07 + Root I= 6 Norm= 5.24D-05 Max= 8.55D-06 + Root I= 7 Norm= 6.82D-06 Max= 1.11D-06 + Root I= 8 Norm= 6.83D-06 Max= 1.11D-06 + Root I= 9 Norm= 1.07D-04 Max= 1.78D-05 + Root I= 10 Norm= 7.33D-05 Max= 1.17D-05 + New vectors created: 7 + + Right Eigenvector. + + Vector Nr. 104 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 105 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 106 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 107 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 108 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 109 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 110 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 110, NOld= 103, NNew= 7 + Right eigenvalues (eV) at iteration 9 + Root 1 = 11.223900307418 + Root 2 = 14.436578384953 + Root 3 = 18.204660138196 + Root 4 = 18.204660138379 + Root 5 = 18.983156666166 + Root 6 = 20.591300303448 + Root 7 = 24.026389799367 + Root 8 = 24.026389799367 + Root 9 = 25.698434867347 + Root 10 = 26.279563981007 + Norms of the Right Residuals + Root I= 1 Norm= 3.66D-06 Max= 5.17D-07 + Root I= 2 Norm= 1.02D-06 Max= 1.76D-07 + Root I= 3 Norm= 2.31D-07 Max= 3.09D-08 + Root I= 4 Norm= 3.25D-07 Max= 4.22D-08 + Root I= 5 Norm= 1.88D-06 Max= 3.26D-07 + Root I= 6 Norm= 7.94D-06 Max= 1.44D-06 + Root I= 7 Norm= 1.14D-06 Max= 1.62D-07 + Root I= 8 Norm= 1.14D-06 Max= 1.49D-07 + Root I= 9 Norm= 1.98D-05 Max= 3.78D-06 + Root I= 10 Norm= 1.45D-05 Max= 2.82D-06 + New vectors created: 7 + + Right Eigenvector. + + Vector Nr. 111 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 112 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 113 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 114 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 115 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 116 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 117 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 117, NOld= 110, NNew= 7 + Right eigenvalues (eV) at iteration 10 + Root 1 = 11.223900289992 + Root 2 = 14.436578371573 + Root 3 = 18.204660137831 + Root 4 = 18.204660137850 + Root 5 = 18.983156636219 + Root 6 = 20.591299661923 + Root 7 = 24.026389858874 + Root 8 = 24.026389858874 + Root 9 = 25.698435372824 + Root 10 = 26.279562160931 + Norms of the Right Residuals + Root I= 1 Norm= 3.61D-06 Max= 5.35D-07 + Root I= 2 Norm= 9.30D-07 Max= 1.31D-07 + Root I= 3 Norm= 1.85D-07 Max= 2.41D-08 + Root I= 4 Norm= 2.03D-07 Max= 3.46D-08 + Root I= 5 Norm= 1.78D-06 Max= 3.22D-07 + Root I= 6 Norm= 1.26D-06 Max= 2.21D-07 + Root I= 7 Norm= 3.48D-07 Max= 3.79D-08 + Root I= 8 Norm= 3.57D-07 Max= 3.83D-08 + Root I= 9 Norm= 3.57D-06 Max= 5.89D-07 + Root I= 10 Norm= 1.62D-06 Max= 2.34D-07 + New vectors created: 4 + + Right Eigenvector. + + Vector Nr. 118 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 119 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 120 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 121 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 121, NOld= 117, NNew= 4 + Right eigenvalues (eV) at iteration 11 + Root 1 = 11.223900289992 + Root 2 = 14.436578371573 + Root 3 = 18.204660137756 + Root 4 = 18.204660137894 + Root 5 = 18.983156636219 + Root 6 = 20.591299661922 + Root 7 = 24.026389862596 + Root 8 = 24.026389863786 + Root 9 = 25.698435372824 + Root 10 = 26.279562160930 + Norms of the Right Residuals + Root I= 1 Norm= 3.61D-06 Max= 5.35D-07 + Root I= 2 Norm= 9.30D-07 Max= 1.31D-07 + Root I= 3 Norm= 1.41D-07 Max= 1.78D-08 + Root I= 4 Norm= 1.47D-07 Max= 2.64D-08 + Root I= 5 Norm= 1.78D-06 Max= 3.22D-07 + Root I= 6 Norm= 1.26D-06 Max= 2.21D-07 + Root I= 7 Norm= 2.19D-07 Max= 2.93D-08 + Root I= 8 Norm= 1.34D-07 Max= 1.96D-08 + Root I= 9 Norm= 3.57D-06 Max= 5.89D-07 + Root I= 10 Norm= 1.62D-06 Max= 2.34D-07 + New vectors created: 2 + + Right Eigenvector. + + Vector Nr. 122 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 123 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 123, NOld= 121, NNew= 2 + Right eigenvalues (eV) at iteration 12 + Root 1 = 11.223900289992 + Root 2 = 14.436578371573 + Root 3 = 18.204660137853 + Root 4 = 18.204660137915 + Root 5 = 18.983156636218 + Root 6 = 20.591299661923 + Root 7 = 24.026389863070 + Root 8 = 24.026389863764 + Root 9 = 25.698435372824 + Root 10 = 26.279562160931 + Norms of the Right Residuals + Root I= 1 Norm= 3.61D-06 Max= 5.35D-07 + Root I= 2 Norm= 9.30D-07 Max= 1.31D-07 + Root I= 3 Norm= 1.49D-07 Max= 1.88D-08 + Root I= 4 Norm= 1.59D-07 Max= 2.95D-08 + Root I= 5 Norm= 1.78D-06 Max= 3.22D-07 + Root I= 6 Norm= 1.26D-06 Max= 2.21D-07 + Root I= 7 Norm= 2.02D-07 Max= 2.87D-08 + Root I= 8 Norm= 1.40D-07 Max= 1.99D-08 + Root I= 9 Norm= 3.57D-06 Max= 5.89D-07 + Root I= 10 Norm= 1.62D-06 Max= 2.34D-07 + New vectors created: 3 + + Right Eigenvector. + + Vector Nr. 124 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 125 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 126 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 126, NOld= 123, NNew= 3 + Right eigenvalues (eV) at iteration 13 + Root 1 = 11.223900289992 + Root 2 = 14.436578371573 + Root 3 = 18.204660137872 + Root 4 = 18.204660137885 + Root 5 = 18.983156636218 + Root 6 = 20.591299661922 + Root 7 = 24.026389863739 + Root 8 = 24.026389863764 + Root 9 = 25.698435372824 + Root 10 = 26.279562160930 + Norms of the Right Residuals + Root I= 1 Norm= 3.61D-06 Max= 5.35D-07 + Root I= 2 Norm= 9.30D-07 Max= 1.31D-07 + Root I= 3 Norm= 2.60D-07 Max= 3.05D-08 + Root I= 4 Norm= 2.55D-07 Max= 3.88D-08 + Root I= 5 Norm= 1.78D-06 Max= 3.22D-07 + Root I= 6 Norm= 1.26D-06 Max= 2.21D-07 + Root I= 7 Norm= 5.58D-07 Max= 8.27D-08 + Root I= 8 Norm= 5.42D-07 Max= 8.24D-08 + Root I= 9 Norm= 3.57D-06 Max= 5.89D-07 + Root I= 10 Norm= 1.62D-06 Max= 2.34D-07 + New vectors created: 4 + + Right Eigenvector. + + Vector Nr. 127 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 128 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 129 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 130 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 130, NOld= 126, NNew= 4 + Right eigenvalues (eV) at iteration 14 + Root 1 = 11.223900289992 + Root 2 = 14.436578371573 + Root 3 = 18.204660137797 + Root 4 = 18.204660137876 + Root 5 = 18.983156636218 + Root 6 = 20.591299661923 + Root 7 = 24.026389863812 + Root 8 = 24.026389864471 + Root 9 = 25.698435372824 + Root 10 = 26.279562160931 + Norms of the Right Residuals + Root I= 1 Norm= 3.61D-06 Max= 5.35D-07 + Root I= 2 Norm= 9.30D-07 Max= 1.31D-07 + Root I= 3 Norm= 1.06D-07 Max= 1.43D-08 + Root I= 4 Norm= 1.30D-07 Max= 1.64D-08 + Root I= 5 Norm= 1.78D-06 Max= 3.22D-07 + Root I= 6 Norm= 1.26D-06 Max= 2.21D-07 + Root I= 7 Norm= 1.27D-07 Max= 2.17D-08 + Root I= 8 Norm= 4.96D-08 Max= 1.08D-08 + Root I= 9 Norm= 3.57D-06 Max= 5.89D-07 + Root I= 10 Norm= 1.62D-06 Max= 2.34D-07 + New vectors created: 0 + Final Eigenvalues for Irrep 1: + Root Hartree eV nm + 1 0.412470763984 11.223900289992 110.464441360508 + 2 0.530534516201 14.436578371573 85.881975874654 + 3 0.669008979151 18.204660137797 68.105741389032 + 4 0.669008979154 18.204660137876 68.105741388734 + 5 0.697618200292 18.983156636218 65.312734819586 + 6 0.756716371629 20.591299661923 60.211929104830 + 7 0.882953619228 24.026389863812 51.603336266820 + 8 0.882953619252 24.026389864471 51.603336265404 + 9 0.944400163718 25.698435372824 48.245811755961 + 10 0.965756181151 26.279562160931 47.178939581545 + + ============================================== + + EOM-CCSD transition properties + + ============================================== + + Excitation energies and oscillator strengths: + + ---------------------------------------------- + Excited State 1: Singlet-A 11.2239 eV 110.46 nm f=? + Right Eigenvector + Alpha Singles Amplitudes + I SymI A SymA Value + 1 1 2 1 0.692191 + Beta Singles Amplitudes + I SymI A SymA Value + 1 1 2 1 0.692191 + + ---------------------------------------------- + Excited State 2: Singlet-A 14.4366 eV 85.88 nm f=? + Right Eigenvector + Alpha Singles Amplitudes + I SymI A SymA Value + 1 1 3 1 0.690170 + Beta Singles Amplitudes + I SymI A SymA Value + 1 1 3 1 0.690170 + Alpha-Beta Doubles Amplitudes + I SymI J SymJ A SymA B SymB Value + 1 1 1 1 3 1 3 1 0.166208 + + ---------------------------------------------- + Excited State 3: Singlet-A 18.2047 eV 68.11 nm f=? + Right Eigenvector + Alpha Singles Amplitudes + I SymI A SymA Value + 1 1 5 1 -0.693568 + Beta Singles Amplitudes + I SymI A SymA Value + 1 1 5 1 -0.693568 + + ---------------------------------------------- + Excited State 4: Singlet-A 18.2047 eV 68.11 nm f=? + Right Eigenvector + Alpha Singles Amplitudes + I SymI A SymA Value + 1 1 5 1 0.281388 + 1 1 6 1 -0.634161 + Beta Singles Amplitudes + I SymI A SymA Value + 1 1 5 1 0.281388 + 1 1 6 1 -0.634161 + + ---------------------------------------------- + Excited State 5: Singlet-A 18.9832 eV 65.31 nm f=? + Right Eigenvector + Alpha Singles Amplitudes + I SymI A SymA Value + 1 1 4 1 -0.684880 + Beta Singles Amplitudes + I SymI A SymA Value + 1 1 4 1 -0.684880 + Alpha-Beta Doubles Amplitudes + I SymI J SymJ A SymA B SymB Value + 1 1 1 1 2 1 3 1 -0.131221 + 1 1 1 1 3 1 2 1 -0.131221 + + ---------------------------------------------- + Excited State 6: Singlet-A 20.5913 eV 60.21 nm f=? + Right Eigenvector + Alpha Singles Amplitudes + I SymI A SymA Value + 1 1 7 1 -0.305931 + Beta Singles Amplitudes + I SymI A SymA Value + 1 1 7 1 -0.305931 + Alpha-Beta Doubles Amplitudes + I SymI J SymJ A SymA B SymB Value + 1 1 1 1 2 1 2 1 0.728034 + 1 1 1 1 2 1 4 1 -0.345666 + 1 1 1 1 4 1 2 1 -0.345666 + 1 1 1 1 4 1 4 1 0.100579 + + ---------------------------------------------- + Excited State 7: Singlet-A 24.0264 eV 51.60 nm f=? + Right Eigenvector + Alpha Singles Amplitudes + I SymI A SymA Value + 1 1 8 1 -0.322483 + 1 1 9 1 0.521167 + Beta Singles Amplitudes + I SymI A SymA Value + 1 1 8 1 -0.322483 + 1 1 9 1 0.521167 + Alpha-Beta Doubles Amplitudes + I SymI J SymJ A SymA B SymB Value + 1 1 1 1 2 1 6 1 0.285758 + 1 1 1 1 4 1 6 1 -0.173013 + 1 1 1 1 6 1 2 1 0.285758 + 1 1 1 1 6 1 4 1 -0.173013 + + ---------------------------------------------- + Excited State 8: Singlet-A 24.0264 eV 51.60 nm f=? + Right Eigenvector + Alpha Singles Amplitudes + I SymI A SymA Value + 1 1 8 1 -0.526033 + 1 1 9 1 -0.314483 + Beta Singles Amplitudes + I SymI A SymA Value + 1 1 8 1 -0.526033 + 1 1 9 1 -0.314483 + Alpha-Beta Doubles Amplitudes + I SymI J SymJ A SymA B SymB Value + 1 1 1 1 2 1 5 1 0.285203 + 1 1 1 1 4 1 5 1 -0.172678 + 1 1 1 1 5 1 2 1 0.285203 + 1 1 1 1 5 1 4 1 -0.172678 + + ---------------------------------------------- + Excited State 9: Singlet-A 25.6984 eV 48.25 nm f=? + Right Eigenvector + Alpha Singles Amplitudes + I SymI A SymA Value + 1 1 7 1 -0.606746 + Beta Singles Amplitudes + I SymI A SymA Value + 1 1 7 1 -0.606746 + Alpha-Beta Doubles Amplitudes + I SymI J SymJ A SymA B SymB Value + 1 1 1 1 2 1 2 1 -0.431789 + + ---------------------------------------------- + Excited State 10: Singlet-A 26.2796 eV 47.18 nm f=? + Right Eigenvector + Alpha Singles Amplitudes + I SymI A SymA Value + 1 1 4 1 0.117630 + Beta Singles Amplitudes + I SymI A SymA Value + 1 1 4 1 0.117630 + Alpha-Beta Doubles Amplitudes + I SymI J SymJ A SymA B SymB Value + 1 1 1 1 2 1 3 1 -0.540224 + 1 1 1 1 3 1 2 1 -0.540224 + 1 1 1 1 3 1 4 1 0.389122 + 1 1 1 1 4 1 3 1 0.389122 + Total Energy, E(EOM-CCSD) = -0.181394630365 + SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=2 NState= 10 LETran= 350. + Discarding MO integrals. + Leave Link 913 at Fri Dec 4 12:24:18 2020, MaxMem= 33554432 cpu: 8.8 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l108.exe) + Variable Step Value + -------- ---- ----------- + 1 11 1.984212 + Leave Link 108 at Fri Dec 4 12:24:18 2020, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe) + --------------------------------------------------------------------------------------------------- + Z-MATRIX (ANGSTROMS AND DEGREES) + CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J + --------------------------------------------------------------------------------------------------- + 1 1 H + 2 2 H 1 1.050000( 1) + --------------------------------------------------------------------------------------------------- + Z-Matrix orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 0.000000 0.000000 1.050000 + --------------------------------------------------------------------- + Symmetry turned off by external request. + Stoichiometry H2 + Framework group D*H[C*(H.H)] + Deg. of freedom 1 + Full point group D*H NOp 8 + Rotational constants (GHZ): 0.0000000 909.6691162 909.6691162 + Leave Link 202 at Fri Dec 4 12:24:18 2020, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) + Standard basis: CC-pVQZ (6D, 10F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + 70 basis functions, 74 primitive gaussians, 70 cartesian basis functions + 1 alpha electrons 1 beta electrons + nuclear repulsion energy 0.5039782939 Hartrees. + IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 + IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 + NAtoms= 2 NActive= 2 NUniq= 2 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 1 integral format. + Two-electron integral symmetry is turned off. + Leave Link 301 at Fri Dec 4 12:24:18 2020, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + NBasis= 70 RedAO= T EigKep= 2.24D-04 NBF= 70 + NBsUse= 70 1.00D-06 EigRej= -1.00D+00 NBFU= 70 + Leave Link 302 at Fri Dec 4 12:24:18 2020, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l308.exe) + Leave Link 308 at Fri Dec 4 12:24:18 2020, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Fri Dec 4 12:24:18 2020, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) + Initial guess from the checkpoint file: "./Gau-33080.chk" + B after Tr= 0.000000 0.000000 0.047243 + Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. + Guess basis will be translated and rotated to current coordinates. + JPrj=2 DoOrth=T DoCkMO=T. + Generating alternative initial guess. + ExpMin= 8.99D-02 ExpMax= 8.26D+01 ExpMxC= 8.26D+01 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 + Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Harris En= -1.14838119494084 + Leave Link 401 at Fri Dec 4 12:24:19 2020, MaxMem= 33554432 cpu: 0.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe) + Closed shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + Two-electron integral symmetry not used. + Keep R1 ints in memory in canonical form, NReq=5071919. + IVT= 34094 IEndB= 34094 NGot= 33554432 MDV= 30431484 + LenX= 30431484 LenY= 30426143 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 2485 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + + Cycle 1 Pass 1 IDiag 1: + E= -1.09288205141408 + DIIS: error= 4.73D-03 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -1.09288205141408 IErMin= 1 ErrMin= 4.73D-03 + ErrMax= 4.73D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.04D-04 BMatP= 2.04D-04 + IDIUse=3 WtCom= 9.53D-01 WtEn= 4.73D-02 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 2.243 Goal= None Shift= 0.000 + GapD= 2.243 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. + RMSDP=9.39D-05 MaxDP=1.29D-03 OVMax= 8.48D-03 + + Cycle 2 Pass 1 IDiag 1: + E= -1.09308903282124 Delta-E= -0.000206981407 Rises=F Damp=F + DIIS: error= 7.09D-04 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -1.09308903282124 IErMin= 2 ErrMin= 7.09D-04 + ErrMax= 7.09D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.01D-06 BMatP= 2.04D-04 + IDIUse=3 WtCom= 9.93D-01 WtEn= 7.09D-03 + Coeff-Com: -0.111D+00 0.111D+01 + Coeff-En: 0.000D+00 0.100D+01 + Coeff: -0.111D+00 0.111D+01 + Gap= 0.617 Goal= None Shift= 0.000 + RMSDP=2.58D-05 MaxDP=4.05D-04 DE=-2.07D-04 OVMax= 1.80D-03 + + Cycle 3 Pass 1 IDiag 1: + E= -1.09309516511630 Delta-E= -0.000006132295 Rises=F Damp=F + DIIS: error= 5.19D-05 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -1.09309516511630 IErMin= 3 ErrMin= 5.19D-05 + ErrMax= 5.19D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.93D-08 BMatP= 3.01D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.200D-01-0.226D+00 0.121D+01 + Coeff: 0.200D-01-0.226D+00 0.121D+01 + Gap= 0.618 Goal= None Shift= 0.000 + RMSDP=5.92D-06 MaxDP=1.49D-04 DE=-6.13D-06 OVMax= 2.78D-04 + + Cycle 4 Pass 1 IDiag 1: + E= -1.09309527600186 Delta-E= -0.000000110886 Rises=F Damp=F + DIIS: error= 4.57D-06 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -1.09309527600186 IErMin= 4 ErrMin= 4.57D-06 + ErrMax= 4.57D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.80D-10 BMatP= 3.93D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.270D-02 0.337D-01-0.233D+00 0.120D+01 + Coeff: -0.270D-02 0.337D-01-0.233D+00 0.120D+01 + Gap= 0.618 Goal= None Shift= 0.000 + RMSDP=9.39D-07 MaxDP=2.72D-05 DE=-1.11D-07 OVMax= 2.66D-05 + + Cycle 5 Pass 1 IDiag 1: + E= -1.09309527698166 Delta-E= -0.000000000980 Rises=F Damp=F + DIIS: error= 2.66D-07 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -1.09309527698166 IErMin= 5 ErrMin= 2.66D-07 + ErrMax= 2.66D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.39D-13 BMatP= 3.80D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.216D-03-0.284D-02 0.215D-01-0.145D+00 0.113D+01 + Coeff: 0.216D-03-0.284D-02 0.215D-01-0.145D+00 0.113D+01 + Gap= 0.618 Goal= None Shift= 0.000 + RMSDP=6.17D-08 MaxDP=1.82D-06 DE=-9.80D-10 OVMax= 1.08D-06 + + Cycle 6 Pass 1 IDiag 1: + E= -1.09309527698351 Delta-E= -0.000000000002 Rises=F Damp=F + DIIS: error= 1.00D-08 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -1.09309527698351 IErMin= 6 ErrMin= 1.00D-08 + ErrMax= 1.00D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.15D-15 BMatP= 8.39D-13 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.121D-04 0.161D-03-0.126D-02 0.912D-02-0.963D-01 0.109D+01 + Coeff: -0.121D-04 0.161D-03-0.126D-02 0.912D-02-0.963D-01 0.109D+01 + Gap= 0.618 Goal= None Shift= 0.000 + RMSDP=1.85D-09 MaxDP=4.60D-08 DE=-1.86D-12 OVMax= 2.86D-08 + + SCF Done: E(RHF) = -1.09309527698 A.U. after 6 cycles + NFock= 6 Conv=0.18D-08 -V/T= 2.2261 + KE= 8.915150012439D-01 PE=-3.054583812380D+00 EE= 5.659952402570D-01 + Leave Link 502 at Fri Dec 4 12:24:20 2020, MaxMem= 33554432 cpu: 0.3 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) + Range of M.O.s used for correlation: 1 70 + NBasis= 70 NAE= 1 NBE= 1 NFC= 0 NFV= 0 + NROrb= 70 NOA= 1 NOB= 1 NVA= 69 NVB= 69 + + **** Warning!!: The largest alpha MO coefficient is 0.27246337D+02 + + Leave Link 801 at Fri Dec 4 12:24:20 2020, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l914.exe) + RHF ground state + Change in basis so generating new CIS guesses. + MDV= 33554432 DFT=F DoStab=F Mixed=F DoRPA=F DoScal=F NonHer=F + Keep R1, R2, and R3 ints in memory in canonical form, NReq=11207707. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 2485 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Making orbital integer symmetry assigments: + 40 initial guesses have been made. + Convergence on wavefunction: 0.001000000000000 + Davidson Disk Diagonalization: ConvIn= 1.00D-03 SkipCon=T Conv= 1.00D-03. + Max sub-space: 200 roots to seek: 40 dimension of matrix: 138 + Iteration 1 Dimension 40 NMult 0 NNew 40 + CISAX will form 40 AO SS matrices at one time. + NMat= 40 NSing= 40 JSym2X= 0. + New state 3 was old state 4 + New state 4 was old state 3 + New state 7 was old state 8 + New state 8 was old state 7 + Excitation Energies [eV] at current iteration: + Root 1 : 10.799991452705410 + Root 2 : 14.200080632707350 + Root 3 : 17.942555944519490 + Root 4 : 17.942575893676320 + Root 5 : 18.518044412752570 + Root 6 : 24.213774877357600 + Root 7 : 24.738001610468680 + Root 8 : 24.738001610468700 + Root 9 : 33.403302833092280 + Root 10 : 35.301753754025330 + Root 11 : 39.399022003083200 + Root 12 : 49.977830575925750 + Root 13 : 49.978317253881940 + Root 14 : 54.479829715811520 + Root 15 : 54.479829715811640 + Root 16 : 54.733714377329420 + Root 17 : 60.072687691648340 + Root 18 : 60.072687691648890 + Root 19 : 63.600412105164490 + Root 20 : 63.601227635763460 + Root 21 : 67.824639029098220 + Root 22 : 67.824639029098290 + Root 23 : 70.266224226607480 + Root 24 : 82.446204506784510 + Root 25 : 86.756226205389570 + Root 26 : 86.756226205389620 + Root 27 : 89.043585541726740 + Root 28 : 90.348281526424770 + Root 29 : 118.604922162704600 + Root 30 : 120.675512014634900 + Root 31 : 120.675977643087600 + Root 32 : 124.136472624593700 + Root 33 : 127.750708991287000 + Root 34 : 127.750708991287400 + Root 35 : 153.704305303585700 + Root 36 : 153.704305303586200 + Root 37 : 159.133080450461200 + Root 38 : 159.133080450461200 + Root 39 : 160.088901049720300 + Root 40 : 170.992819548939500 + Iteration 2 Dimension 65 NMult 40 NNew 25 + CISAX will form 25 AO SS matrices at one time. + NMat= 25 NSing= 25 JSym2X= 0. + Root 1 has converged. + Root 2 has converged. + Root 3 not converged, maximum delta is 0.302827334837559 + Root 4 not converged, maximum delta is 0.302827479004823 + Root 5 has converged. + Root 6 has converged. + Root 7 not converged, maximum delta is 0.373268607998440 + Root 8 not converged, maximum delta is 0.373268607998440 + Root 9 has converged. + Root 10 has converged. + Excitation Energies [eV] at current iteration: + Root 1 : 10.799952860449690 Change is -0.000038592255720 + Root 2 : 14.200010920340260 Change is -0.000069712367090 + Root 3 : 17.942524356874290 Change is -0.000031587645196 + Root 4 : 17.942524356874360 Change is -0.000051536801965 + Root 5 : 18.517929592744060 Change is -0.000114820008517 + Root 6 : 24.213752915253670 Change is -0.000021962103936 + Root 7 : 24.737988478979990 Change is -0.000013131488687 + Root 8 : 24.737988478980240 Change is -0.000013131488461 + Root 9 : 33.403274476627680 Change is -0.000028356464605 + Root 10 : 35.301498694570260 Change is -0.000255059455065 + Root 11 : 39.398801226679520 Change is -0.000220776403688 + Root 12 : 49.977583406089640 Change is -0.000247169836119 + Root 13 : 49.977583406089740 Change is -0.000733847792207 + Root 14 : 54.479482080468140 Change is -0.000347635343502 + Root 15 : 54.479482080468160 Change is -0.000347635343357 + Root 16 : 54.733397809742610 Change is -0.000316567586819 + Root 17 : 60.072533055100920 Change is -0.000154636547422 + Root 18 : 60.072533055101040 Change is -0.000154636547845 + Root 19 : 63.600230167231840 Change is -0.000181937932650 + Root 20 : 63.600230167231980 Change is -0.000997468531484 + Root 21 : 67.824251701003420 Change is -0.000387328094865 + Root 22 : 67.824251701003460 Change is -0.000387328094756 + Root 23 : 70.266057157732190 Change is -0.000167068875286 + Root 24 : 82.445054761561310 Change is -0.001149745223203 + Root 25 : 86.755884324632600 Change is -0.000341880756967 + Root 26 : 86.755884324632600 Change is -0.000341880757027 + Root 27 : 89.042330491505240 Change is -0.001255050221505 + Root 28 : 90.346680261134150 Change is -0.001601265290623 + Root 29 : 118.602844557403300 Change is -0.002077605301226 + Root 30 : 120.674371440120000 Change is -0.001140574514893 + Root 31 : 120.674371440121600 Change is -0.001606202965994 + Root 32 : 124.135061141214000 Change is -0.001411483379632 + Root 33 : 127.749437638088700 Change is -0.001271353198268 + Root 34 : 127.749437638089300 Change is -0.001271353198074 + Root 35 : 153.704158109411100 Change is -0.000147194174615 + Root 36 : 153.704158109411200 Change is -0.000147194175026 + Root 37 : 159.133080450461100 Change is -0.000000000000169 + Root 38 : 159.133080450461400 Change is 0.000000000000290 + Root 39 : 160.088174064306800 Change is -0.000726985413569 + Root 40 : 170.992323034327100 Change is -0.000496514612301 + Convergence achieved on expansion vectors. + *********************************************************************** + Excited states from singles matrix: + *********************************************************************** + + 1PDM for each excited state written to RWF 633 + Ground to excited state transition densities written to RWF 633 + Ground to excited state transition electric dipole moments (Au): + state X Y Z Dip. S. Osc. + 1 0.0000 0.0000 1.6152 2.6088 0.6903 + 2 0.0000 0.0000 0.0000 0.0000 0.0000 + 3 0.2469 1.2943 0.0000 1.7362 0.7632 + 4 1.2943 -0.2469 0.0000 1.7362 0.7632 + 5 0.0000 0.0000 -0.6256 0.3913 0.1775 + 6 0.0000 0.0000 0.0000 0.0000 0.0000 + 7 0.0000 0.0000 0.0000 0.0000 0.0000 + 8 0.0000 0.0000 0.0000 0.0000 0.0000 + 9 0.0000 0.0000 -0.0231 0.0005 0.0004 + 10 0.0000 0.0000 0.0000 0.0000 0.0000 + Ground to excited state transition velocity dipole moments (Au): + state X Y Z Dip. S. Osc. + 1 0.0000 0.0000 -0.4929 0.2429 0.4081 + 2 0.0000 0.0000 0.0000 0.0000 0.0000 + 3 -0.1290 -0.6762 0.0000 0.4739 0.4791 + 4 -0.6762 0.1290 0.0000 0.4739 0.4791 + 5 0.0000 0.0000 0.2841 0.0807 0.0791 + 6 0.0000 0.0000 0.0000 0.0000 0.0000 + 7 0.0000 0.0000 0.0000 0.0000 0.0000 + 8 0.0000 0.0000 0.0000 0.0000 0.0000 + 9 0.0000 0.0000 0.0645 0.0042 0.0023 + 10 0.0000 0.0000 0.0000 0.0000 0.0000 + Ground to excited state transition magnetic dipole moments (Au): + state X Y Z + 1 0.0000 0.0000 0.0000 + 2 0.0000 0.0000 0.0000 + 3 0.6709 -0.1280 0.0000 + 4 -0.1280 -0.6709 0.0000 + 5 0.0000 0.0000 0.0000 + 6 0.0000 0.0000 0.0000 + 7 -0.2861 -0.0819 0.0000 + 8 -0.0819 0.2861 0.0000 + 9 0.0000 0.0000 0.0000 + 10 0.0000 0.0000 0.0000 + Ground to excited state transition velocity quadrupole moments (Au): + state XX YY ZZ XY XZ YZ + 1 0.0000 0.0000 -0.9780 0.0000 0.0000 0.0000 + 2 -0.7717 -0.7717 -0.6670 0.0000 0.0000 0.0000 + 3 0.0000 0.0000 0.0000 0.0000 -0.1280 -0.6709 + 4 0.0000 0.0000 0.0000 0.0000 -0.6709 0.1280 + 5 0.0000 0.0000 0.5637 0.0000 0.0000 0.0000 + 6 -0.4056 -0.4056 1.7444 0.0000 0.0000 0.0000 + 7 0.0000 0.0000 0.0000 0.0000 -0.3463 1.2095 + 8 0.0000 0.0000 0.0000 0.0000 1.2095 0.3463 + 9 0.0000 0.0000 0.1280 0.0000 0.0000 0.0000 + 10 0.5526 0.5526 -0.0074 0.0000 0.0000 0.0000 + <0|del|b> * + <0|del|b> * + Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss) + state XX YY ZZ R(velocity) E-M Angle + 1 0.0000 0.0000 0.0000 0.0000 90.00 + 2 0.0000 0.0000 0.0000 0.0000 90.00 + 3 0.0000 0.0000 0.0000 0.0000 90.00 + 4 0.0000 0.0000 0.0000 0.0000 90.00 + 5 0.0000 0.0000 0.0000 0.0000 90.00 + 6 0.0000 0.0000 0.0000 0.0000 90.00 + 7 0.0000 0.0000 0.0000 0.0000 90.00 + 8 0.0000 0.0000 0.0000 0.0000 90.00 + 9 0.0000 0.0000 0.0000 0.0000 90.00 + 10 0.0000 0.0000 0.0000 0.0000 90.00 + 1/2[<0|r|b>* + (<0|rxdel|b>*)*] + Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss) + state XX YY ZZ R(length) + 1 0.0000 0.0000 0.0000 0.0000 + 2 0.0000 0.0000 0.0000 0.0000 + 3 -117.1166 117.1135 0.0000 -0.0010 + 4 117.1135 -117.1166 0.0000 -0.0010 + 5 0.0000 0.0000 0.0000 0.0000 + 6 0.0000 0.0000 0.0000 0.0000 + 7 0.0000 0.0000 0.0000 0.0000 + 8 0.0000 0.0000 0.0000 0.0000 + 9 0.0000 0.0000 0.0000 0.0000 + 10 0.0000 0.0000 0.0000 0.0000 + 1/2[<0|del|b>* + (<0|r|b>*)*] (Au) + state X Y Z Dip. S. Osc.(frdel) + 1 0.0000 0.0000 -0.7961 0.7961 0.5307 + 2 0.0000 0.0000 0.0000 0.0000 0.0000 + 3 -0.0318 -0.8753 0.0000 0.9071 0.6047 + 4 -0.8753 -0.0318 0.0000 0.9071 0.6047 + 5 0.0000 0.0000 -0.1777 0.1777 0.1185 + 6 0.0000 0.0000 0.0000 0.0000 0.0000 + 7 0.0000 0.0000 0.0000 0.0000 0.0000 + 8 0.0000 0.0000 0.0000 0.0000 0.0000 + 9 0.0000 0.0000 -0.0015 0.0015 0.0010 + 10 0.0000 0.0000 0.0000 0.0000 0.0000 + + Excitation energies and oscillator strengths: + + Excited state symmetry could not be determined. + Excited State 1: Singlet-?Sym 10.8000 eV 114.80 nm f=0.6903 =0.000 + 1 -> 2 0.70657 + + Excited state symmetry could not be determined. + Excited State 2: Singlet-?Sym 14.2000 eV 87.31 nm f=0.0000 =0.000 + 1 -> 3 0.70688 + + Excited state symmetry could not be determined. + Excited State 3: Singlet-?Sym 17.9425 eV 69.10 nm f=0.7632 =0.000 + 1 -> 5 0.65405 + 1 -> 6 -0.26853 + + Excited state symmetry could not be determined. + Excited State 4: Singlet-?Sym 17.9425 eV 69.10 nm f=0.7632 =0.000 + 1 -> 5 0.26853 + 1 -> 6 0.65405 + + Excited state symmetry could not be determined. + Excited State 5: Singlet-?Sym 18.5179 eV 66.95 nm f=0.1775 =0.000 + 1 -> 4 0.70636 + + Excited state symmetry could not be determined. + Excited State 6: Singlet-?Sym 24.2138 eV 51.20 nm f=0.0000 =0.000 + 1 -> 7 0.70515 + + Excited state symmetry could not be determined. + Excited State 7: Singlet-?Sym 24.7380 eV 50.12 nm f=0.0000 =0.000 + 1 -> 8 0.68837 + 1 -> 9 0.16005 + + Excited state symmetry could not be determined. + Excited State 8: Singlet-?Sym 24.7380 eV 50.12 nm f=0.0000 =0.000 + 1 -> 8 -0.16005 + 1 -> 9 0.68837 + + Excited state symmetry could not be determined. + Excited State 9: Singlet-?Sym 33.4033 eV 37.12 nm f=0.0004 =0.000 + 1 -> 10 0.70595 + + Excited state symmetry could not be determined. + Excited State 10: Singlet-?Sym 35.3015 eV 35.12 nm f=0.0000 =0.000 + 1 -> 11 0.70515 + This state for optimization and/or second-order correction. + Total Energy, E(CIS) = 0.204210985556 + Copying the excited state density for this state as the 1-particle RhoCI density. + SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 10 LETran= 190. + Leave Link 914 at Fri Dec 4 12:24:21 2020, MaxMem= 33554432 cpu: 0.7 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) + Windowed orbitals will be sorted by symmetry type. + Range of M.O.s used for correlation: 1 70 + NBasis= 70 NAE= 1 NBE= 1 NFC= 0 NFV= 0 + NROrb= 70 NOA= 1 NOB= 1 NVA= 69 NVB= 69 + + **** Warning!!: The largest alpha MO coefficient is 0.27246337D+02 + + Leave Link 801 at Fri Dec 4 12:24:21 2020, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe) + Closed-shell transformation, MDV= 33554432 ITran=4 ISComp=1. + Semi-Direct transformation. + ModeAB= 2 MOrb= 1 LenV= 33275795 + LASXX= 166635 LTotXX= 166635 LenRXX= 166635 + LTotAB= 173881 MaxLAS= 173950 LenRXY= 173950 + NonZer= 333270 LenScr= 917504 LnRSAI= 0 + LnScr1= 0 LExtra= 0 Total= 1258089 + MaxDsk= -1 SrtSym= F ITran= 4 + DoSDTr: NPSUse= 1 + JobTyp=0 Pass 1: I= 1 to 1. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Complete sort for second half transformation. + Second half transformation complete. + Spin components of T(2) and E(2): + alpha-alpha T2 = 0.0000000000D+00 E2= 0.0000000000D+00 + alpha-beta T2 = 0.1512173059D-01 E2= -0.3509896571D-01 + beta-beta T2 = 0.0000000000D+00 E2= 0.0000000000D+00 + ANorm= 0.1007532496D+01 + E2 = -0.3509896571D-01 EUMP2 = -0.11281942426895D+01 + Leave Link 804 at Fri Dec 4 12:24:21 2020, MaxMem= 33554432 cpu: 0.3 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe) + CIDS: MDV= 33554432. + IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0 + Using DD3R+UMP44R for 1st iteration, S=T. + Using DD4RQ for 2nd and later iterations. + Keep R2 and R3 ints in memory in canonical form, NReq=8119048. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 2485 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Coupled Cluster theory with single and double substitutions + =========================================================== + Iterations= 50 Convergence= 0.100D-07 + Iteration Nr. 1 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + MP4(R+Q)= 0.53075710D-03 + Maximum subspace dimension= 5 + Norm of the A-vectors is 3.8897661D-02 conv= 1.00D-06. + RLE energy= -0.0424669525 + E3= -0.66264214D-02 EUMP3= -0.11348206640D+01 + E4(DQ)= -0.23185071D-02 UMP4(DQ)= -0.11371391711D+01 + E4(SDQ)= -0.25389250D-02 UMP4(SDQ)= -0.11373595891D+01 + VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: + DE(Corr)= -0.41188613E-01 E(Corr)= -1.1342838902 + NORM(A)= 0.10132382D+01 + Iteration Nr. 2 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Norm of the A-vectors is 1.3638748D-02 conv= 1.00D-06. + RLE energy= -0.0457174155 + DE(Corr)= -0.44422979E-01 E(CORR)= -1.1375182556 Delta=-3.23D-03 + NORM(A)= 0.10164226D+01 + Iteration Nr. 3 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Norm of the A-vectors is 2.7016822D-03 conv= 1.00D-06. + RLE energy= -0.0458301194 + DE(Corr)= -0.45687343E-01 E(CORR)= -1.1387826198 Delta=-1.26D-03 + NORM(A)= 0.10168251D+01 + Iteration Nr. 4 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Norm of the A-vectors is 4.3295172D-04 conv= 1.00D-06. + RLE energy= -0.0458658320 + DE(Corr)= -0.45847069E-01 E(CORR)= -1.1389423460 Delta=-1.60D-04 + NORM(A)= 0.10168871D+01 + Iteration Nr. 5 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Norm of the A-vectors is 4.7506426D-05 conv= 1.00D-06. + RLE energy= -0.0458621832 + DE(Corr)= -0.45863284E-01 E(CORR)= -1.1389585607 Delta=-1.62D-05 + NORM(A)= 0.10168850D+01 + Iteration Nr. 6 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Norm of the A-vectors is 6.0935865D-06 conv= 1.00D-06. + RLE energy= -0.0458622671 + DE(Corr)= -0.45862236E-01 E(CORR)= -1.1389575130 Delta= 1.05D-06 + NORM(A)= 0.10168850D+01 + Iteration Nr. 7 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Norm of the A-vectors is 8.0798221D-07 conv= 1.00D-06. + RLE energy= -0.0458622550 + DE(Corr)= -0.45862244E-01 E(CORR)= -1.1389575212 Delta=-8.25D-09 + NORM(A)= 0.10168850D+01 + CI/CC converged in 7 iterations to DelEn=-8.25D-09 Conv= 1.00D-08 ErrA1= 8.08D-07 Conv= 1.00D-06 + Largest amplitude= 8.34D-02 + + Z-AMPLITUDE ITERATIONS + + + ====================================== + + EOM-CCSD + + ====================================== + + Processing Closed Shell Singlets + + ***************************************************** + Starting Irrep 1 + Dimension of the space: + Singles AA= 69, Singles BB= 69, Doubles AA= 0, + Doubles AB= 4761, Doubles BB= 0, Total= 4830 + EnOnly = T DoTwo = F, DoSame = F, DoRgt = T, DoLft = F, DoTrip = F, + MSek = 10, InMSek = 10, MConv = 10, MaxMI = 200, Conv = 1.00D-05 + + Right Eigenvector. + + Vector Nr. 1 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 2 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 3 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 4 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 5 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 6 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 7 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 8 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 9 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 10 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 10, NOld= 0, NNew= 10 + Right eigenvalues (eV) at iteration 1 + Root 1 = 12.028236449719 + Root 2 = 15.381879548968 + Root 3 = 19.138628498937 + Root 4 = 19.138628498937 + Root 5 = 19.778156987405 + Root 6 = 25.438538910082 + Root 7 = 25.949012197591 + Root 8 = 25.949012197591 + Root 9 = 34.622535854569 + Root 10 = 36.521612411698 + Right complex eigenvalues found among the MSek states: 4 + Norms of the Right Residuals + Root I= 1 Norm= 3.90D-01 Max= 1.04D-01 + Root I= 2 Norm= 3.43D-01 Max= 1.49D-01 + Root I= 3 Norm= 3.78D-01 Max= 8.20D-02 + Root I= 4 Norm= 3.78D-01 Max= 8.82D-02 + Root I= 5 Norm= 4.82D-01 Max= 9.67D-02 + Root I= 6 Norm= 3.82D-01 Max= 1.18D-01 + Root I= 7 Norm= 3.57D-01 Max= 8.61D-02 + Root I= 8 Norm= 3.57D-01 Max= 9.16D-02 + Root I= 9 Norm= 3.54D-01 Max= 7.69D-02 + Root I= 10 Norm= 4.64D-01 Max= 8.50D-02 + Root I= 11 Norm= 8.00D-01 Max= 5.34D-01 + Root I= 12 Norm= 8.00D-01 Max= 5.75D-01 + Root I= 13 Norm= 1.03D+00 Max= 9.59D-01 + Root I= 14 Norm= 1.03D+00 Max= 9.19D-01 + New vectors created: 14 + + Right Eigenvector. + + Vector Nr. 11 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 12 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 13 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 14 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 15 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 16 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 17 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 18 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 19 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 20 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 21 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 22 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 23 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 24 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 24, NOld= 10, NNew= 14 + Right eigenvalues (eV) at iteration 2 + Root 1 = 10.946285260444 + Root 2 = 14.349756561620 + Root 3 = 18.038032208741 + Root 4 = 18.038032208741 + Root 5 = 18.589913903090 + Root 6 = 22.708105395645 + Root 7 = 23.960363619978 + Root 8 = 23.960363619978 + Root 9 = 31.384530715186 + Root 10 = 32.704394532388 + Right complex eigenvalues found among the MSek states: 4 + Norms of the Right Residuals + Root I= 1 Norm= 1.06D-01 Max= 2.33D-02 + Root I= 2 Norm= 1.30D-01 Max= 2.68D-02 + Root I= 3 Norm= 9.54D-02 Max= 2.60D-02 + Root I= 4 Norm= 9.54D-02 Max= 2.72D-02 + Root I= 5 Norm= 1.49D-01 Max= 2.20D-02 + Root I= 6 Norm= 3.81D-01 Max= 9.05D-02 + Root I= 7 Norm= 1.83D-01 Max= 7.76D-02 + Root I= 8 Norm= 1.83D-01 Max= 9.87D-02 + Root I= 9 Norm= 4.49D-01 Max= 1.12D-01 + Root I= 10 Norm= 2.99D-01 Max= 7.51D-02 + Root I= 11 Norm= 7.44D-01 Max= 7.10D-01 + Root I= 12 Norm= 7.44D-01 Max= 5.33D-01 + Root I= 13 Norm= 1.02D+00 Max= 8.23D-01 + Root I= 14 Norm= 1.02D+00 Max= 6.95D-01 + New vectors created: 14 + + Right Eigenvector. + + Vector Nr. 25 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 26 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 27 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 28 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 29 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 30 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 31 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 32 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 33 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 34 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 35 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 36 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 37 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 38 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 38, NOld= 24, NNew= 14 + Right eigenvalues (eV) at iteration 3 + Root 1 = 10.896986507235 + Root 2 = 14.273298941496 + Root 3 = 17.988550052648 + Root 4 = 17.988550052648 + Root 5 = 18.475273046008 + Root 6 = 19.878751681699 + Root 7 = 23.485338569906 + Root 8 = 23.485338569906 + Root 9 = 25.610731782561 + Root 10 = 26.066797149599 + Right complex eigenvalues found among the MSek states: 4 + Norms of the Right Residuals + Root I= 1 Norm= 1.75D-02 Max= 3.33D-03 + Root I= 2 Norm= 3.40D-02 Max= 6.17D-03 + Root I= 3 Norm= 1.63D-02 Max= 4.50D-03 + Root I= 4 Norm= 1.63D-02 Max= 3.57D-03 + Root I= 5 Norm= 5.14D-02 Max= 7.76D-03 + Root I= 6 Norm= 2.14D-01 Max= 4.56D-02 + Root I= 7 Norm= 5.92D-02 Max= 1.57D-02 + Root I= 8 Norm= 5.92D-02 Max= 1.70D-02 + Root I= 9 Norm= 2.66D-01 Max= 6.28D-02 + Root I= 10 Norm= 2.59D-01 Max= 3.54D-02 + Root I= 11 Norm= 6.84D-01 Max= 6.44D-01 + Root I= 12 Norm= 6.84D-01 Max= 6.53D-01 + Root I= 13 Norm= 8.88D-01 Max= 5.17D-01 + Root I= 14 Norm= 8.88D-01 Max= 4.75D-01 + New vectors created: 14 + + Right Eigenvector. + + Vector Nr. 39 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 40 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 41 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 42 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 43 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 44 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 45 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 46 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 47 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 48 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 49 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 50 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 51 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 52 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 52, NOld= 38, NNew= 14 + Right eigenvalues (eV) at iteration 4 + Root 1 = 10.895935485377 + Root 2 = 14.270358005716 + Root 3 = 17.988048026377 + Root 4 = 17.988048026377 + Root 5 = 18.468173060056 + Root 6 = 19.531306095337 + Root 7 = 23.462047541601 + Root 8 = 23.462047541601 + Root 9 = 25.148679624632 + Root 10 = 25.438695178021 + Right complex eigenvalues found among the MSek states: 4 + Norms of the Right Residuals + Root I= 1 Norm= 2.83D-03 Max= 4.54D-04 + Root I= 2 Norm= 6.57D-03 Max= 1.21D-03 + Root I= 3 Norm= 2.68D-03 Max= 3.37D-04 + Root I= 4 Norm= 2.68D-03 Max= 3.60D-04 + Root I= 5 Norm= 1.04D-02 Max= 1.73D-03 + Root I= 6 Norm= 4.55D-02 Max= 7.16D-03 + Root I= 7 Norm= 1.44D-02 Max= 4.02D-03 + Root I= 8 Norm= 1.44D-02 Max= 4.30D-03 + Root I= 9 Norm= 6.12D-02 Max= 1.29D-02 + Root I= 10 Norm= 6.34D-02 Max= 1.05D-02 + Root I= 11 Norm= 6.92D-01 Max= 4.84D-01 + Root I= 12 Norm= 6.92D-01 Max= 6.10D-01 + Root I= 13 Norm= 1.01D+00 Max= 7.13D-01 + Root I= 14 Norm= 1.01D+00 Max= 6.49D-01 + New vectors created: 14 + + Right Eigenvector. + + Vector Nr. 53 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 54 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 55 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 56 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 57 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 58 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 59 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 60 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 61 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 62 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 63 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 64 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 65 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 66 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 66, NOld= 52, NNew= 14 + Right eigenvalues (eV) at iteration 5 + Root 1 = 10.895882972897 + Root 2 = 14.270224400895 + Root 3 = 17.988020269398 + Root 4 = 17.988020269398 + Root 5 = 18.467480647636 + Root 6 = 19.516040249537 + Root 7 = 23.459537296984 + Root 8 = 23.459537296984 + Root 9 = 25.130869211958 + Root 10 = 25.391578924637 + Right complex eigenvalues found among the MSek states: 4 + Norms of the Right Residuals + Root I= 1 Norm= 3.97D-04 Max= 5.74D-05 + Root I= 2 Norm= 1.02D-03 Max= 1.56D-04 + Root I= 3 Norm= 3.17D-04 Max= 6.19D-05 + Root I= 4 Norm= 3.17D-04 Max= 6.44D-05 + Root I= 5 Norm= 1.74D-03 Max= 3.98D-04 + Root I= 6 Norm= 7.74D-03 Max= 1.07D-03 + Root I= 7 Norm= 3.36D-03 Max= 9.44D-04 + Root I= 8 Norm= 3.36D-03 Max= 8.07D-04 + Root I= 9 Norm= 1.11D-02 Max= 1.54D-03 + Root I= 10 Norm= 1.28D-02 Max= 2.78D-03 + Root I= 11 Norm= 7.01D-01 Max= 5.68D-01 + Root I= 12 Norm= 7.01D-01 Max= 6.71D-01 + Root I= 13 Norm= 1.01D+00 Max= 7.50D-01 + Root I= 14 Norm= 1.01D+00 Max= 5.38D-01 + New vectors created: 14 + + Right Eigenvector. + + Vector Nr. 67 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 68 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 69 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 70 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 71 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 72 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 73 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 74 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 75 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 76 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 77 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 78 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 79 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 80 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 80, NOld= 66, NNew= 14 + Right eigenvalues (eV) at iteration 6 + Root 1 = 10.895883607422 + Root 2 = 14.270280620186 + Root 3 = 17.988026604067 + Root 4 = 17.988026604067 + Root 5 = 18.467541561567 + Root 6 = 19.516225833323 + Root 7 = 23.459214780860 + Root 8 = 23.459214780860 + Root 9 = 25.129906218708 + Root 10 = 25.389581450580 + Right complex eigenvalues found among the MSek states: 2 + Norms of the Right Residuals + Root I= 1 Norm= 4.69D-05 Max= 8.11D-06 + Root I= 2 Norm= 1.76D-04 Max= 2.65D-05 + Root I= 3 Norm= 4.49D-05 Max= 1.33D-05 + Root I= 4 Norm= 4.49D-05 Max= 1.10D-05 + Root I= 5 Norm= 2.85D-04 Max= 4.51D-05 + Root I= 6 Norm= 1.54D-03 Max= 2.63D-04 + Root I= 7 Norm= 6.37D-04 Max= 9.38D-05 + Root I= 8 Norm= 6.37D-04 Max= 7.15D-05 + Root I= 9 Norm= 2.12D-03 Max= 3.90D-04 + Root I= 10 Norm= 2.42D-03 Max= 3.89D-04 + Root I= 11 Norm= 9.74D-01 Max= 6.05D-01 + Root I= 12 Norm= 9.74D-01 Max= 6.76D-01 + New vectors created: 12 + + Right Eigenvector. + + Vector Nr. 81 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 82 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 83 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 84 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 85 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 86 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 87 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 88 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 89 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 90 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 91 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 92 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 92, NOld= 80, NNew= 12 + Right eigenvalues (eV) at iteration 7 + Root 1 = 10.895883282909 + Root 2 = 14.270284683187 + Root 3 = 17.988025646131 + Root 4 = 17.988025646131 + Root 5 = 18.467539197356 + Root 6 = 19.516276847226 + Root 7 = 23.459232103440 + Root 8 = 23.459232103440 + Root 9 = 25.129834914799 + Root 10 = 25.388751579658 + Right complex eigenvalues found among the MSek states: 2 + Norms of the Right Residuals + Root I= 1 Norm= 5.78D-06 Max= 9.32D-07 + Root I= 2 Norm= 2.07D-05 Max= 2.91D-06 + Root I= 3 Norm= 8.73D-06 Max= 1.53D-06 + Root I= 4 Norm= 8.73D-06 Max= 1.72D-06 + Root I= 5 Norm= 3.14D-05 Max= 5.12D-06 + Root I= 6 Norm= 2.80D-04 Max= 5.17D-05 + Root I= 7 Norm= 5.72D-05 Max= 1.49D-05 + Root I= 8 Norm= 5.72D-05 Max= 1.50D-05 + Root I= 9 Norm= 5.18D-04 Max= 9.95D-05 + Root I= 10 Norm= 4.25D-04 Max= 6.95D-05 + Root I= 11 Norm= 8.84D-01 Max= 6.08D-01 + Root I= 12 Norm= 8.84D-01 Max= 5.86D-01 + New vectors created: 11 + + Right Eigenvector. + + Vector Nr. 93 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 94 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 95 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 96 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 97 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 98 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 99 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 100 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 101 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 102 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 103 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 103, NOld= 92, NNew= 11 + Right eigenvalues (eV) at iteration 8 + Root 1 = 10.895883248029 + Root 2 = 14.270285096535 + Root 3 = 17.988025396903 + Root 4 = 17.988025397051 + Root 5 = 18.467538899869 + Root 6 = 19.516285551876 + Root 7 = 23.459231093018 + Root 8 = 23.459231093018 + Root 9 = 25.129828562902 + Root 10 = 25.388643277974 + Right complex eigenvalues found among the MSek states: 2 + Norms of the Right Residuals + Root I= 1 Norm= 4.01D-06 Max= 5.83D-07 + Root I= 2 Norm= 2.65D-06 Max= 4.78D-07 + Root I= 3 Norm= 1.74D-06 Max= 2.26D-07 + Root I= 4 Norm= 1.75D-06 Max= 2.27D-07 + Root I= 5 Norm= 3.66D-06 Max= 6.02D-07 + Root I= 6 Norm= 4.24D-05 Max= 6.56D-06 + Root I= 7 Norm= 7.67D-06 Max= 1.20D-06 + Root I= 8 Norm= 7.67D-06 Max= 1.25D-06 + Root I= 9 Norm= 9.39D-05 Max= 1.69D-05 + Root I= 10 Norm= 6.13D-05 Max= 9.70D-06 + Root I= 11 Norm= 1.00D+00 Max= 7.29D-01 + Root I= 12 Norm= 1.00D+00 Max= 6.74D-01 + New vectors created: 9 + + Right Eigenvector. + + Vector Nr. 104 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 105 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 106 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 107 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 108 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 109 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 110 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 111 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 112 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 112, NOld= 103, NNew= 9 + Right eigenvalues (eV) at iteration 9 + Root 1 = 10.895883235617 + Root 2 = 14.270285123209 + Root 3 = 17.988025347637 + Root 4 = 17.988025347637 + Root 5 = 18.467538610082 + Root 6 = 19.516283511615 + Root 7 = 23.459231159203 + Root 8 = 23.459231159989 + Root 9 = 25.129828072403 + Root 10 = 25.388619426080 + Norms of the Right Residuals + Root I= 1 Norm= 4.01D-06 Max= 5.82D-07 + Root I= 2 Norm= 1.11D-06 Max= 1.95D-07 + Root I= 3 Norm= 3.32D-07 Max= 4.71D-08 + Root I= 4 Norm= 3.33D-07 Max= 4.69D-08 + Root I= 5 Norm= 1.94D-06 Max= 3.51D-07 + Root I= 6 Norm= 6.31D-06 Max= 1.09D-06 + Root I= 7 Norm= 1.13D-06 Max= 1.69D-07 + Root I= 8 Norm= 1.12D-06 Max= 1.51D-07 + Root I= 9 Norm= 1.64D-05 Max= 3.14D-06 + Root I= 10 Norm= 1.21D-05 Max= 2.34D-06 + New vectors created: 6 + + Right Eigenvector. + + Vector Nr. 113 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 114 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 115 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 116 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 117 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 118 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 118, NOld= 112, NNew= 6 + Right eigenvalues (eV) at iteration 10 + Root 1 = 10.895883215067 + Root 2 = 14.270285108569 + Root 3 = 17.988025345854 + Root 4 = 17.988025346383 + Root 5 = 18.467538575587 + Root 6 = 19.516282968923 + Root 7 = 23.459231216815 + Root 8 = 23.459231216815 + Root 9 = 25.129828512936 + Root 10 = 25.388617917057 + Norms of the Right Residuals + Root I= 1 Norm= 3.95D-06 Max= 5.80D-07 + Root I= 2 Norm= 9.85D-07 Max= 1.57D-07 + Root I= 3 Norm= 1.68D-07 Max= 2.61D-08 + Root I= 4 Norm= 2.17D-07 Max= 4.08D-08 + Root I= 5 Norm= 1.86D-06 Max= 3.41D-07 + Root I= 6 Norm= 1.81D-06 Max= 3.38D-07 + Root I= 7 Norm= 2.65D-07 Max= 4.89D-08 + Root I= 8 Norm= 1.76D-07 Max= 1.93D-08 + Root I= 9 Norm= 3.56D-06 Max= 6.00D-07 + Root I= 10 Norm= 1.39D-06 Max= 1.82D-07 + New vectors created: 4 + + Right Eigenvector. + + Vector Nr. 119 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 120 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 121 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 122 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 122, NOld= 118, NNew= 4 + Right eigenvalues (eV) at iteration 11 + Root 1 = 10.895883215067 + Root 2 = 14.270285108569 + Root 3 = 17.988025345777 + Root 4 = 17.988025345777 + Root 5 = 18.467538575587 + Root 6 = 19.516282968923 + Root 7 = 23.459231219305 + Root 8 = 23.459231219738 + Root 9 = 25.129828512936 + Root 10 = 25.388617917057 + Norms of the Right Residuals + Root I= 1 Norm= 3.95D-06 Max= 5.80D-07 + Root I= 2 Norm= 9.85D-07 Max= 1.57D-07 + Root I= 3 Norm= 1.94D-07 Max= 3.15D-08 + Root I= 4 Norm= 2.19D-07 Max= 4.04D-08 + Root I= 5 Norm= 1.86D-06 Max= 3.41D-07 + Root I= 6 Norm= 1.81D-06 Max= 3.38D-07 + Root I= 7 Norm= 1.68D-07 Max= 2.51D-08 + Root I= 8 Norm= 1.38D-07 Max= 1.86D-08 + Root I= 9 Norm= 3.56D-06 Max= 6.00D-07 + Root I= 10 Norm= 1.39D-06 Max= 1.82D-07 + New vectors created: 4 + + Right Eigenvector. + + Vector Nr. 123 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 124 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 125 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 126 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 126, NOld= 122, NNew= 4 + Right eigenvalues (eV) at iteration 12 + Root 1 = 10.895883215067 + Root 2 = 14.270285108569 + Root 3 = 17.988025345645 + Root 4 = 17.988025345645 + Root 5 = 18.467538575587 + Root 6 = 19.516282968923 + Root 7 = 23.459231219832 + Root 8 = 23.459231219832 + Root 9 = 25.129828512936 + Root 10 = 25.388617917057 + Norms of the Right Residuals + Root I= 1 Norm= 3.95D-06 Max= 5.80D-07 + Root I= 2 Norm= 9.85D-07 Max= 1.57D-07 + Root I= 3 Norm= 1.37D-07 Max= 2.44D-08 + Root I= 4 Norm= 1.39D-07 Max= 2.15D-08 + Root I= 5 Norm= 1.86D-06 Max= 3.41D-07 + Root I= 6 Norm= 1.81D-06 Max= 3.38D-07 + Root I= 7 Norm= 1.56D-07 Max= 2.42D-08 + Root I= 8 Norm= 1.93D-07 Max= 3.29D-08 + Root I= 9 Norm= 3.56D-06 Max= 6.00D-07 + Root I= 10 Norm= 1.39D-06 Max= 1.82D-07 + New vectors created: 2 + + Right Eigenvector. + + Vector Nr. 127 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 128 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 128, NOld= 126, NNew= 2 + Right eigenvalues (eV) at iteration 13 + Root 1 = 10.895883215067 + Root 2 = 14.270285108569 + Root 3 = 17.988025345645 + Root 4 = 17.988025345645 + Root 5 = 18.467538575587 + Root 6 = 19.516282968923 + Root 7 = 23.459231219915 + Root 8 = 23.459231219915 + Root 9 = 25.129828512936 + Root 10 = 25.388617917057 + Norms of the Right Residuals + Root I= 1 Norm= 3.95D-06 Max= 5.80D-07 + Root I= 2 Norm= 9.85D-07 Max= 1.57D-07 + Root I= 3 Norm= 1.49D-07 Max= 2.52D-08 + Root I= 4 Norm= 1.42D-07 Max= 2.31D-08 + Root I= 5 Norm= 1.86D-06 Max= 3.41D-07 + Root I= 6 Norm= 1.81D-06 Max= 3.38D-07 + Root I= 7 Norm= 1.42D-07 Max= 2.22D-08 + Root I= 8 Norm= 1.43D-07 Max= 2.15D-08 + Root I= 9 Norm= 3.56D-06 Max= 6.00D-07 + Root I= 10 Norm= 1.39D-06 Max= 1.82D-07 + New vectors created: 1 + + Right Eigenvector. + + Vector Nr. 129 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 129, NOld= 128, NNew= 1 + Right eigenvalues (eV) at iteration 14 + Root 1 = 10.895883215067 + Root 2 = 14.270285108569 + Root 3 = 17.988025345645 + Root 4 = 17.988025345645 + Root 5 = 18.467538575587 + Root 6 = 19.516282968923 + Root 7 = 23.459231219942 + Root 8 = 23.459231219942 + Root 9 = 25.129828512936 + Root 10 = 25.388617917057 + Norms of the Right Residuals + Root I= 1 Norm= 3.95D-06 Max= 5.80D-07 + Root I= 2 Norm= 9.85D-07 Max= 1.57D-07 + Root I= 3 Norm= 1.53D-07 Max= 2.67D-08 + Root I= 4 Norm= 1.43D-07 Max= 2.64D-08 + Root I= 5 Norm= 1.86D-06 Max= 3.41D-07 + Root I= 6 Norm= 1.81D-06 Max= 3.38D-07 + Root I= 7 Norm= 1.45D-07 Max= 2.23D-08 + Root I= 8 Norm= 1.46D-07 Max= 2.41D-08 + Root I= 9 Norm= 3.56D-06 Max= 6.00D-07 + Root I= 10 Norm= 1.39D-06 Max= 1.82D-07 + New vectors created: 0 + Final Eigenvalues for Irrep 1: + Root Hartree eV nm + 1 0.400416357762 10.895883215067 113.789937992865 + 2 0.524423350967 14.270285108569 86.882768353067 + 3 0.661047796682 17.988025345645 68.925957774469 + 4 0.661047796682 17.988025345645 68.925957774469 + 5 0.678669584402 18.467538575587 67.136281878897 + 6 0.717210233371 19.516282968923 63.528586739303 + 7 0.862110921672 23.459231219942 52.850916715720 + 8 0.862110921672 23.459231219942 52.850916715720 + 9 0.923504245200 25.129828512936 49.337458661199 + 10 0.933014581222 25.388617917057 48.834555684382 + + ============================================== + + EOM-CCSD transition properties + + ============================================== + + Excitation energies and oscillator strengths: + + ---------------------------------------------- + Excited State 1: Singlet-A 10.8959 eV 113.79 nm f=? + Right Eigenvector + Alpha Singles Amplitudes + I SymI A SymA Value + 1 1 2 1 0.692648 + Beta Singles Amplitudes + I SymI A SymA Value + 1 1 2 1 0.692648 + + ---------------------------------------------- + Excited State 2: Singlet-A 14.2703 eV 86.88 nm f=? + Right Eigenvector + Alpha Singles Amplitudes + I SymI A SymA Value + 1 1 3 1 -0.689092 + Beta Singles Amplitudes + I SymI A SymA Value + 1 1 3 1 -0.689092 + Alpha-Beta Doubles Amplitudes + I SymI J SymJ A SymA B SymB Value + 1 1 1 1 3 1 3 1 -0.164362 + + ---------------------------------------------- + Excited State 3: Singlet-A 17.9880 eV 68.93 nm f=? + Right Eigenvector + Alpha Singles Amplitudes + I SymI A SymA Value + 1 1 5 1 0.569601 + 1 1 6 1 0.395600 + Beta Singles Amplitudes + I SymI A SymA Value + 1 1 5 1 0.569601 + 1 1 6 1 0.395600 + + ---------------------------------------------- + Excited State 4: Singlet-A 17.9880 eV 68.93 nm f=? + Right Eigenvector + Alpha Singles Amplitudes + I SymI A SymA Value + 1 1 5 1 -0.101674 + 1 1 6 1 0.686008 + Beta Singles Amplitudes + I SymI A SymA Value + 1 1 5 1 -0.101674 + 1 1 6 1 0.686008 + + ---------------------------------------------- + Excited State 5: Singlet-A 18.4675 eV 67.14 nm f=? + Right Eigenvector + Alpha Singles Amplitudes + I SymI A SymA Value + 1 1 4 1 -0.681215 + Beta Singles Amplitudes + I SymI A SymA Value + 1 1 4 1 -0.681215 + Alpha-Beta Doubles Amplitudes + I SymI J SymJ A SymA B SymB Value + 1 1 1 1 2 1 3 1 -0.148141 + 1 1 1 1 3 1 2 1 -0.148141 + + ---------------------------------------------- + Excited State 6: Singlet-A 19.5163 eV 63.53 nm f=? + Right Eigenvector + Alpha Singles Amplitudes + I SymI A SymA Value + 1 1 7 1 0.276732 + Beta Singles Amplitudes + I SymI A SymA Value + 1 1 7 1 0.276732 + Alpha-Beta Doubles Amplitudes + I SymI J SymJ A SymA B SymB Value + 1 1 1 1 2 1 2 1 -0.760764 + 1 1 1 1 2 1 4 1 0.337410 + 1 1 1 1 4 1 2 1 0.337410 + + ---------------------------------------------- + Excited State 7: Singlet-A 23.4592 eV 52.85 nm f=? + Right Eigenvector + Alpha Singles Amplitudes + I SymI A SymA Value + 1 1 8 1 0.574050 + 1 1 9 1 0.165788 + Beta Singles Amplitudes + I SymI A SymA Value + 1 1 8 1 0.574050 + 1 1 9 1 0.165788 + Alpha-Beta Doubles Amplitudes + I SymI J SymJ A SymA B SymB Value + 1 1 1 1 2 1 5 1 -0.219201 + 1 1 1 1 2 1 6 1 0.227595 + 1 1 1 1 4 1 5 1 0.125163 + 1 1 1 1 4 1 6 1 -0.129956 + 1 1 1 1 5 1 2 1 -0.219201 + 1 1 1 1 5 1 4 1 0.125163 + 1 1 1 1 6 1 2 1 0.227595 + 1 1 1 1 6 1 4 1 -0.129956 + + ---------------------------------------------- + Excited State 8: Singlet-A 23.4592 eV 52.85 nm f=? + Right Eigenvector + Alpha Singles Amplitudes + I SymI A SymA Value + 1 1 8 1 0.368742 + 1 1 9 1 -0.470158 + Beta Singles Amplitudes + I SymI A SymA Value + 1 1 8 1 0.368742 + 1 1 9 1 -0.470158 + Alpha-Beta Doubles Amplitudes + I SymI J SymJ A SymA B SymB Value + 1 1 1 1 2 1 5 1 0.128918 + 1 1 1 1 2 1 6 1 0.288493 + 1 1 1 1 4 1 6 1 -0.164729 + 1 1 1 1 5 1 2 1 0.128918 + 1 1 1 1 6 1 2 1 0.288493 + 1 1 1 1 6 1 4 1 -0.164729 + + ---------------------------------------------- + Excited State 9: Singlet-A 25.1298 eV 49.34 nm f=? + Right Eigenvector + Alpha Singles Amplitudes + I SymI A SymA Value + 1 1 7 1 0.618627 + Beta Singles Amplitudes + I SymI A SymA Value + 1 1 7 1 0.618627 + Alpha-Beta Doubles Amplitudes + I SymI J SymJ A SymA B SymB Value + 1 1 1 1 2 1 2 1 0.406734 + 1 1 1 1 4 1 4 1 -0.100776 + + ---------------------------------------------- + Excited State 10: Singlet-A 25.3886 eV 48.83 nm f=? + Right Eigenvector + Alpha Singles Amplitudes + I SymI A SymA Value + 1 1 4 1 0.138398 + Beta Singles Amplitudes + I SymI A SymA Value + 1 1 4 1 0.138398 + Alpha-Beta Doubles Amplitudes + I SymI J SymJ A SymA B SymB Value + 1 1 1 1 2 1 3 1 -0.546452 + 1 1 1 1 3 1 2 1 -0.546452 + 1 1 1 1 3 1 4 1 0.377086 + 1 1 1 1 4 1 3 1 0.377086 + Total Energy, E(EOM-CCSD) = -0.205942940022 + SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=2 NState= 10 LETran= 350. + Discarding MO integrals. + Leave Link 913 at Fri Dec 4 12:25:00 2020, MaxMem= 33554432 cpu: 7.8 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l108.exe) + Variable Step Value + -------- ---- ----------- + 1 12 2.078699 + Leave Link 108 at Fri Dec 4 12:25:00 2020, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe) + --------------------------------------------------------------------------------------------------- + Z-MATRIX (ANGSTROMS AND DEGREES) + CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J + --------------------------------------------------------------------------------------------------- + 1 1 H + 2 2 H 1 1.100000( 1) + --------------------------------------------------------------------------------------------------- + Z-Matrix orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 0.000000 0.000000 1.100000 + --------------------------------------------------------------------- + Symmetry turned off by external request. + Stoichiometry H2 + Framework group D*H[C*(H.H)] + Deg. of freedom 1 + Full point group D*H NOp 8 + Rotational constants (GHZ): 0.0000000 828.8514054 828.8514054 + Leave Link 202 at Fri Dec 4 12:25:00 2020, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) + Standard basis: CC-pVQZ (6D, 10F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + 70 basis functions, 74 primitive gaussians, 70 cartesian basis functions + 1 alpha electrons 1 beta electrons + nuclear repulsion energy 0.4810701896 Hartrees. + IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 + IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 + NAtoms= 2 NActive= 2 NUniq= 2 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 1 integral format. + Two-electron integral symmetry is turned off. + Leave Link 301 at Fri Dec 4 12:25:00 2020, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + NBasis= 70 RedAO= T EigKep= 2.84D-04 NBF= 70 + NBsUse= 70 1.00D-06 EigRej= -1.00D+00 NBFU= 70 + Leave Link 302 at Fri Dec 4 12:25:00 2020, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l308.exe) + Leave Link 308 at Fri Dec 4 12:25:00 2020, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Fri Dec 4 12:25:00 2020, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) + Initial guess from the checkpoint file: "./Gau-33080.chk" + B after Tr= 0.000000 0.000000 0.047243 + Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. + Guess basis will be translated and rotated to current coordinates. + JPrj=2 DoOrth=T DoCkMO=T. + Generating alternative initial guess. + ExpMin= 8.99D-02 ExpMax= 8.26D+01 ExpMxC= 8.26D+01 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 + Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Harris En= -1.13970139880014 + Leave Link 401 at Fri Dec 4 12:25:01 2020, MaxMem= 33554432 cpu: 0.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe) + Closed shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + Two-electron integral symmetry not used. + Keep R1 ints in memory in canonical form, NReq=5071919. + IVT= 34094 IEndB= 34094 NGot= 33554432 MDV= 30431484 + LenX= 30431484 LenY= 30426143 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 2485 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + + Cycle 1 Pass 1 IDiag 1: + E= -1.08314922184198 + DIIS: error= 4.44D-03 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -1.08314922184198 IErMin= 1 ErrMin= 4.44D-03 + ErrMax= 4.44D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.73D-04 BMatP= 1.73D-04 + IDIUse=3 WtCom= 9.56D-01 WtEn= 4.44D-02 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 2.153 Goal= None Shift= 0.000 + GapD= 2.153 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. + RMSDP=9.04D-05 MaxDP=1.34D-03 OVMax= 8.06D-03 + + Cycle 2 Pass 1 IDiag 1: + E= -1.08333183754794 Delta-E= -0.000182615706 Rises=F Damp=F + DIIS: error= 6.75D-04 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -1.08333183754794 IErMin= 2 ErrMin= 6.75D-04 + ErrMax= 6.75D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.68D-06 BMatP= 1.73D-04 + IDIUse=3 WtCom= 9.93D-01 WtEn= 6.75D-03 + Coeff-Com: -0.114D+00 0.111D+01 + Coeff-En: 0.000D+00 0.100D+01 + Coeff: -0.114D+00 0.111D+01 + Gap= 0.599 Goal= None Shift= 0.000 + RMSDP=2.59D-05 MaxDP=4.43D-04 DE=-1.83D-04 OVMax= 1.75D-03 + + Cycle 3 Pass 1 IDiag 1: + E= -1.08333747289703 Delta-E= -0.000005635349 Rises=F Damp=F + DIIS: error= 4.92D-05 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -1.08333747289703 IErMin= 3 ErrMin= 4.92D-05 + ErrMax= 4.92D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.57D-08 BMatP= 2.68D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.205D-01-0.229D+00 0.121D+01 + Coeff: 0.205D-01-0.229D+00 0.121D+01 + Gap= 0.599 Goal= None Shift= 0.000 + RMSDP=6.02D-06 MaxDP=1.54D-04 DE=-5.64D-06 OVMax= 2.71D-04 + + Cycle 4 Pass 1 IDiag 1: + E= -1.08333757616879 Delta-E= -0.000000103272 Rises=F Damp=F + DIIS: error= 4.12D-06 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -1.08333757616879 IErMin= 4 ErrMin= 4.12D-06 + ErrMax= 4.12D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.41D-10 BMatP= 3.57D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.274D-02 0.337D-01-0.232D+00 0.120D+01 + Coeff: -0.274D-02 0.337D-01-0.232D+00 0.120D+01 + Gap= 0.599 Goal= None Shift= 0.000 + RMSDP=9.27D-07 MaxDP=2.70D-05 DE=-1.03D-07 OVMax= 2.55D-05 + + Cycle 5 Pass 1 IDiag 1: + E= -1.08333757705788 Delta-E= -0.000000000889 Rises=F Damp=F + DIIS: error= 2.55D-07 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -1.08333757705788 IErMin= 5 ErrMin= 2.55D-07 + ErrMax= 2.55D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.37D-13 BMatP= 3.41D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.218D-03-0.283D-02 0.214D-01-0.144D+00 0.113D+01 + Coeff: 0.218D-03-0.283D-02 0.214D-01-0.144D+00 0.113D+01 + Gap= 0.599 Goal= None Shift= 0.000 + RMSDP=5.85D-08 MaxDP=1.72D-06 DE=-8.89D-10 OVMax= 1.01D-06 + + Cycle 6 Pass 1 IDiag 1: + E= -1.08333757705949 Delta-E= -0.000000000002 Rises=F Damp=F + DIIS: error= 8.63D-09 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -1.08333757705949 IErMin= 6 ErrMin= 8.63D-09 + ErrMax= 8.63D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.03D-15 BMatP= 7.37D-13 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.124D-04 0.163D-03-0.127D-02 0.923D-02-0.967D-01 0.109D+01 + Coeff: -0.124D-04 0.163D-03-0.127D-02 0.923D-02-0.967D-01 0.109D+01 + Gap= 0.599 Goal= None Shift= 0.000 + RMSDP=1.68D-09 MaxDP=3.86D-08 DE=-1.62D-12 OVMax= 2.66D-08 + + SCF Done: E(RHF) = -1.08333757706 A.U. after 6 cycles + NFock= 6 Conv=0.17D-08 -V/T= 2.2513 + KE= 8.657414047572D-01 PE=-2.983986504469D+00 EE= 5.538373330255D-01 + Leave Link 502 at Fri Dec 4 12:25:01 2020, MaxMem= 33554432 cpu: 0.3 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) + Range of M.O.s used for correlation: 1 70 + NBasis= 70 NAE= 1 NBE= 1 NFC= 0 NFV= 0 + NROrb= 70 NOA= 1 NOB= 1 NVA= 69 NVB= 69 + + **** Warning!!: The largest alpha MO coefficient is 0.23760917D+02 + + Leave Link 801 at Fri Dec 4 12:25:01 2020, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l914.exe) + RHF ground state + Change in basis so generating new CIS guesses. + MDV= 33554432 DFT=F DoStab=F Mixed=F DoRPA=F DoScal=F NonHer=F + Keep R1, R2, and R3 ints in memory in canonical form, NReq=11207707. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 2485 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Making orbital integer symmetry assigments: + 40 initial guesses have been made. + Convergence on wavefunction: 0.001000000000000 + Davidson Disk Diagonalization: ConvIn= 1.00D-03 SkipCon=T Conv= 1.00D-03. + Max sub-space: 200 roots to seek: 40 dimension of matrix: 138 + Iteration 1 Dimension 40 NMult 0 NNew 40 + CISAX will form 40 AO SS matrices at one time. + NMat= 40 NSing= 40 JSym2X= 0. + New state 3 was old state 4 + New state 4 was old state 3 + Excitation Energies [eV] at current iteration: + Root 1 : 10.453718107682630 + Root 2 : 14.024801195143710 + Root 3 : 17.705248927494740 + Root 4 : 17.705266121913490 + Root 5 : 18.050631998988320 + Root 6 : 23.738781018265240 + Root 7 : 24.323489435758060 + Root 8 : 24.323489435758220 + Root 9 : 32.949095025549950 + Root 10 : 35.303012214059600 + Root 11 : 38.973642185528650 + Root 12 : 49.846396505880280 + Root 13 : 49.846868299492600 + Root 14 : 53.808072268370720 + Root 15 : 54.385615259015130 + Root 16 : 54.385615259015180 + Root 17 : 59.387195057320750 + Root 18 : 59.387195057321220 + Root 19 : 62.428802712259250 + Root 20 : 62.429551284073680 + Root 21 : 67.013462523960870 + Root 22 : 67.013462523960920 + Root 23 : 69.658879366593350 + Root 24 : 81.931265236911000 + Root 25 : 85.598245874717690 + Root 26 : 85.598245874717820 + Root 27 : 88.499278811996090 + Root 28 : 88.846645773310370 + Root 29 : 118.985798354739900 + Root 30 : 120.938815136535000 + Root 31 : 120.939123242049700 + Root 32 : 121.173754068711000 + Root 33 : 126.931823853563400 + Root 34 : 126.931823853569300 + Root 35 : 152.900808811876300 + Root 36 : 152.900808811877000 + Root 37 : 153.571302094429900 + Root 38 : 159.946173858847900 + Root 39 : 159.946173858848500 + Root 40 : 166.525593377016300 + Iteration 2 Dimension 65 NMult 40 NNew 25 + CISAX will form 25 AO SS matrices at one time. + NMat= 25 NSing= 25 JSym2X= 0. + Root 1 has converged. + Root 2 has converged. + Root 3 not converged, maximum delta is 0.396909398114888 + Root 4 not converged, maximum delta is 0.396909428228012 + Root 5 has converged. + Root 6 has converged. + New state 7 was old state 8 + Root 7 not converged, maximum delta is 0.450982019107462 + New state 8 was old state 7 + Root 8 not converged, maximum delta is 0.450982019107462 + Root 9 has converged. + Root 10 has converged. + Excitation Energies [eV] at current iteration: + Root 1 : 10.453677667802540 Change is -0.000040439880084 + Root 2 : 14.024739070153870 Change is -0.000062124989838 + Root 3 : 17.705220243399610 Change is -0.000028684095137 + Root 4 : 17.705220243399770 Change is -0.000045878513716 + Root 5 : 18.050519269503460 Change is -0.000112729484855 + Root 6 : 23.738759318191160 Change is -0.000021700074082 + Root 7 : 24.323476488739900 Change is -0.000012947018311 + Root 8 : 24.323476488739940 Change is -0.000012947018120 + Root 9 : 32.949065604855200 Change is -0.000029420694749 + Root 10 : 35.302789672374940 Change is -0.000222541684665 + Root 11 : 38.973439958688990 Change is -0.000202226839667 + Root 12 : 49.846152101790420 Change is -0.000244404089861 + Root 13 : 49.846152101791120 Change is -0.000716197701478 + Root 14 : 53.807784882620300 Change is -0.000287385750416 + Root 15 : 54.385295794983620 Change is -0.000319464031504 + Root 16 : 54.385295794983650 Change is -0.000319464031528 + Root 17 : 59.387051102224250 Change is -0.000143955096501 + Root 18 : 59.387051102224350 Change is -0.000143955096864 + Root 19 : 62.428620347042230 Change is -0.000930937031453 + Root 20 : 62.428620347042260 Change is -0.000182365216981 + Root 21 : 67.013087556744590 Change is -0.000374967216334 + Root 22 : 67.013087556744910 Change is -0.000374967215959 + Root 23 : 69.658735648348100 Change is -0.000143718245251 + Root 24 : 81.930300558664840 Change is -0.000964678246158 + Root 25 : 85.597911695036230 Change is -0.000334179681459 + Root 26 : 85.597911695036260 Change is -0.000334179681555 + Root 27 : 88.498123240799070 Change is -0.001155571197017 + Root 28 : 88.845016238067420 Change is -0.001629535242953 + Root 29 : 118.984020373237400 Change is -0.001777981502528 + Root 30 : 120.937747329246400 Change is -0.001067807288568 + Root 31 : 120.937747329246700 Change is -0.001375912803014 + Root 32 : 121.172563779697300 Change is -0.001190289013700 + Root 33 : 126.930655157184100 Change is -0.001168696379290 + Root 34 : 126.930655157190000 Change is -0.001168696379338 + Root 35 : 152.900705807661600 Change is -0.000103004214701 + Root 36 : 152.900705807662300 Change is -0.000103004214677 + Root 37 : 153.570500462534000 Change is -0.000801631895970 + Root 38 : 159.946173858848000 Change is 0.000000000000097 + Root 39 : 159.946173858848400 Change is -0.000000000000048 + Root 40 : 166.525179075279900 + Convergence achieved on expansion vectors. + *********************************************************************** + Excited states from singles matrix: + *********************************************************************** + + 1PDM for each excited state written to RWF 633 + Ground to excited state transition densities written to RWF 633 + Ground to excited state transition electric dipole moments (Au): + state X Y Z Dip. S. Osc. + 1 0.0000 0.0000 1.6786 2.8176 0.7216 + 2 0.0000 0.0000 0.0000 0.0000 0.0000 + 3 1.2507 -0.4637 0.0000 1.7792 0.7718 + 4 0.4637 1.2507 0.0000 1.7792 0.7718 + 5 0.0000 0.0000 -0.6030 0.3636 0.1608 + 6 0.0000 0.0000 0.0000 0.0000 0.0000 + 7 0.0000 0.0000 0.0000 0.0000 0.0000 + 8 0.0000 0.0000 0.0000 0.0000 0.0000 + 9 0.0000 0.0000 -0.0376 0.0014 0.0011 + 10 0.0000 0.0000 0.0000 0.0000 0.0000 + Ground to excited state transition velocity dipole moments (Au): + state X Y Z Dip. S. Osc. + 1 0.0000 0.0000 -0.4870 0.2371 0.4115 + 2 0.0000 0.0000 0.0000 0.0000 0.0000 + 3 -0.6404 0.2375 0.0000 0.4665 0.4780 + 4 -0.2375 -0.6404 0.0000 0.4665 0.4780 + 5 0.0000 0.0000 0.2556 0.0653 0.0656 + 6 0.0000 0.0000 0.0000 0.0000 0.0000 + 7 0.0000 0.0000 0.0000 0.0000 0.0000 + 8 0.0000 0.0000 0.0000 0.0000 0.0000 + 9 0.0000 0.0000 0.0822 0.0068 0.0037 + 10 0.0000 0.0000 0.0000 0.0000 0.0000 + Ground to excited state transition magnetic dipole moments (Au): + state X Y Z + 1 0.0000 0.0000 0.0000 + 2 0.0000 0.0000 0.0000 + 3 -0.2468 -0.6656 0.0000 + 4 0.6656 -0.2468 0.0000 + 5 0.0000 0.0000 0.0000 + 6 0.0000 0.0000 0.0000 + 7 -0.2903 0.1428 0.0000 + 8 0.1428 0.2903 0.0000 + 9 0.0000 0.0000 0.0000 + 10 0.0000 0.0000 0.0000 + Ground to excited state transition velocity quadrupole moments (Au): + state XX YY ZZ XY XZ YZ + 1 0.0000 0.0000 -1.0123 0.0000 0.0000 0.0000 + 2 -0.7838 -0.7838 -0.6725 0.0000 0.0000 0.0000 + 3 0.0000 0.0000 0.0000 0.0000 -0.6656 0.2468 + 4 0.0000 0.0000 0.0000 0.0000 -0.2468 -0.6656 + 5 0.0000 0.0000 0.5313 0.0000 0.0000 0.0000 + 6 -0.3987 -0.3987 1.7730 0.0000 0.0000 0.0000 + 7 0.0000 0.0000 0.0000 0.0000 0.5602 1.1390 + 8 0.0000 0.0000 0.0000 0.0000 1.1390 -0.5602 + 9 0.0000 0.0000 0.1709 0.0000 0.0000 0.0000 + 10 0.5364 0.5364 -0.0091 0.0000 0.0000 0.0000 + <0|del|b> * + <0|del|b> * + Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss) + state XX YY ZZ R(velocity) E-M Angle + 1 0.0000 0.0000 0.0000 0.0000 90.00 + 2 0.0000 0.0000 0.0000 0.0000 90.00 + 3 0.0000 0.0000 0.0000 0.0000 90.00 + 4 0.0000 0.0000 0.0000 0.0000 90.00 + 5 0.0000 0.0000 0.0000 0.0000 90.00 + 6 0.0000 0.0000 0.0000 0.0000 90.00 + 7 0.0000 0.0000 0.0000 0.0000 90.00 + 8 0.0000 0.0000 0.0000 0.0000 90.00 + 9 0.0000 0.0000 0.0000 0.0000 90.00 + 10 0.0000 0.0000 0.0000 0.0000 90.00 + 1/2[<0|r|b>* + (<0|rxdel|b>*)*] + Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss) + state XX YY ZZ R(length) + 1 0.0000 0.0000 0.0000 0.0000 + 2 0.0000 0.0000 0.0000 0.0000 + 3 218.2903 -218.2823 0.0000 0.0027 + 4 -218.2823 218.2903 0.0000 0.0027 + 5 0.0000 0.0000 0.0000 0.0000 + 6 0.0000 0.0000 0.0000 0.0000 + 7 0.0000 0.0000 0.0000 0.0000 + 8 0.0000 0.0000 0.0000 0.0000 + 9 0.0000 0.0000 0.0000 0.0000 + 10 0.0000 0.0000 0.0000 0.0000 + 1/2[<0|del|b>* + (<0|r|b>*)*] (Au) + state X Y Z Dip. S. Osc.(frdel) + 1 0.0000 0.0000 -0.8174 0.8174 0.5450 + 2 0.0000 0.0000 0.0000 0.0000 0.0000 + 3 -0.8010 -0.1101 0.0000 0.9111 0.6074 + 4 -0.1101 -0.8010 0.0000 0.9111 0.6074 + 5 0.0000 0.0000 -0.1541 0.1541 0.1027 + 6 0.0000 0.0000 0.0000 0.0000 0.0000 + 7 0.0000 0.0000 0.0000 0.0000 0.0000 + 8 0.0000 0.0000 0.0000 0.0000 0.0000 + 9 0.0000 0.0000 -0.0031 0.0031 0.0021 + 10 0.0000 0.0000 0.0000 0.0000 0.0000 + + Excitation energies and oscillator strengths: + + Excited state symmetry could not be determined. + Excited State 1: Singlet-?Sym 10.4537 eV 118.60 nm f=0.7216 =0.000 + 1 -> 2 0.70674 + + Excited state symmetry could not be determined. + Excited State 2: Singlet-?Sym 14.0247 eV 88.40 nm f=0.0000 =0.000 + 1 -> 3 0.70689 + + Excited state symmetry could not be determined. + Excited State 3: Singlet-?Sym 17.7052 eV 70.03 nm f=0.7718 =0.000 + 1 -> 5 0.65234 + 1 -> 6 -0.27267 + + Excited state symmetry could not be determined. + Excited State 4: Singlet-?Sym 17.7052 eV 70.03 nm f=0.7718 =0.000 + 1 -> 5 0.27267 + 1 -> 6 0.65234 + + Excited state symmetry could not be determined. + Excited State 5: Singlet-?Sym 18.0505 eV 68.69 nm f=0.1608 =0.000 + 1 -> 4 0.70655 + + Excited state symmetry could not be determined. + Excited State 6: Singlet-?Sym 23.7388 eV 52.23 nm f=0.0000 =0.000 + 1 -> 7 0.70529 + + Excited state symmetry could not be determined. + Excited State 7: Singlet-?Sym 24.3235 eV 50.97 nm f=0.0000 =0.000 + 1 -> 8 -0.22430 + 1 -> 9 0.67021 + + Excited state symmetry could not be determined. + Excited State 8: Singlet-?Sym 24.3235 eV 50.97 nm f=0.0000 =0.000 + 1 -> 8 0.67021 + 1 -> 9 0.22430 + + Excited state symmetry could not be determined. + Excited State 9: Singlet-?Sym 32.9491 eV 37.63 nm f=0.0011 =0.000 + 1 -> 10 0.70588 + + Excited state symmetry could not be determined. + Excited State 10: Singlet-?Sym 35.3028 eV 35.12 nm f=0.0000 =0.000 + 1 -> 11 0.70527 + This state for optimization and/or second-order correction. + Total Energy, E(CIS) = 0.214016128043 + Copying the excited state density for this state as the 1-particle RhoCI density. + SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 10 LETran= 190. + Leave Link 914 at Fri Dec 4 12:25:04 2020, MaxMem= 33554432 cpu: 0.7 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) + Windowed orbitals will be sorted by symmetry type. + Range of M.O.s used for correlation: 1 70 + NBasis= 70 NAE= 1 NBE= 1 NFC= 0 NFV= 0 + NROrb= 70 NOA= 1 NOB= 1 NVA= 69 NVB= 69 + + **** Warning!!: The largest alpha MO coefficient is 0.23760917D+02 + + Leave Link 801 at Fri Dec 4 12:25:04 2020, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe) + Closed-shell transformation, MDV= 33554432 ITran=4 ISComp=1. + Semi-Direct transformation. + ModeAB= 2 MOrb= 1 LenV= 33275795 + LASXX= 166635 LTotXX= 166635 LenRXX= 166635 + LTotAB= 173881 MaxLAS= 173950 LenRXY= 173950 + NonZer= 333270 LenScr= 917504 LnRSAI= 0 + LnScr1= 0 LExtra= 0 Total= 1258089 + MaxDsk= -1 SrtSym= F ITran= 4 + DoSDTr: NPSUse= 1 + JobTyp=0 Pass 1: I= 1 to 1. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Complete sort for second half transformation. + Second half transformation complete. + Spin components of T(2) and E(2): + alpha-alpha T2 = 0.0000000000D+00 E2= 0.0000000000D+00 + alpha-beta T2 = 0.1613126397D-01 E2= -0.3557453914D-01 + beta-beta T2 = 0.0000000000D+00 E2= 0.0000000000D+00 + ANorm= 0.1008033365D+01 + E2 = -0.3557453914D-01 EUMP2 = -0.11189121162034D+01 + Leave Link 804 at Fri Dec 4 12:25:05 2020, MaxMem= 33554432 cpu: 0.3 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe) + CIDS: MDV= 33554432. + IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0 + Using DD3R+UMP44R for 1st iteration, S=T. + Using DD4RQ for 2nd and later iterations. + Keep R2 and R3 ints in memory in canonical form, NReq=8119048. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 2485 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Coupled Cluster theory with single and double substitutions + =========================================================== + Iterations= 50 Convergence= 0.100D-07 + Iteration Nr. 1 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + MP4(R+Q)= 0.57386228D-03 + Maximum subspace dimension= 5 + Norm of the A-vectors is 4.1646913D-02 conv= 1.00D-06. + RLE energy= -0.0433484934 + E3= -0.69605973D-02 EUMP3= -0.11258727135D+01 + E4(DQ)= -0.25233859D-02 UMP4(DQ)= -0.11283960994D+01 + E4(SDQ)= -0.27797619D-02 UMP4(SDQ)= -0.11286524753D+01 + VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: + DE(Corr)= -0.41954344E-01 E(Corr)= -1.1252919207 + NORM(A)= 0.10144453D+01 + Iteration Nr. 2 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Norm of the A-vectors is 1.5179830D-02 conv= 1.00D-06. + RLE energy= -0.0469988879 + DE(Corr)= -0.45497451E-01 E(CORR)= -1.1288350277 Delta=-3.54D-03 + NORM(A)= 0.10182878D+01 + Iteration Nr. 3 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Norm of the A-vectors is 2.9961508D-03 conv= 1.00D-06. + RLE energy= -0.0471287014 + DE(Corr)= -0.46960791E-01 E(CORR)= -1.1302983684 Delta=-1.46D-03 + NORM(A)= 0.10187853D+01 + Iteration Nr. 4 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Norm of the A-vectors is 4.8321720D-04 conv= 1.00D-06. + RLE energy= -0.0471731801 + DE(Corr)= -0.47149644E-01 E(CORR)= -1.1304872210 Delta=-1.89D-04 + NORM(A)= 0.10188658D+01 + Iteration Nr. 5 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Norm of the A-vectors is 5.3684470D-05 conv= 1.00D-06. + RLE energy= -0.0471686760 + DE(Corr)= -0.47170099E-01 E(CORR)= -1.1305076757 Delta=-2.05D-05 + NORM(A)= 0.10188629D+01 + Iteration Nr. 6 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Norm of the A-vectors is 6.8904074D-06 conv= 1.00D-06. + RLE energy= -0.0471687626 + DE(Corr)= -0.47168739E-01 E(CORR)= -1.1305063157 Delta= 1.36D-06 + NORM(A)= 0.10188630D+01 + Iteration Nr. 7 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Norm of the A-vectors is 8.6034699D-07 conv= 1.00D-06. + RLE energy= -0.0471687618 + DE(Corr)= -0.47168746E-01 E(CORR)= -1.1305063227 Delta=-7.06D-09 + NORM(A)= 0.10188630D+01 + CI/CC converged in 7 iterations to DelEn=-7.06D-09 Conv= 1.00D-08 ErrA1= 8.60D-07 Conv= 1.00D-06 + Largest amplitude= 9.61D-02 + + Z-AMPLITUDE ITERATIONS + + + ====================================== + + EOM-CCSD + + ====================================== + + Processing Closed Shell Singlets + + ***************************************************** + Starting Irrep 1 + Dimension of the space: + Singles AA= 69, Singles BB= 69, Doubles AA= 0, + Doubles AB= 4761, Doubles BB= 0, Total= 4830 + EnOnly = T DoTwo = F, DoSame = F, DoRgt = T, DoLft = F, DoTrip = F, + MSek = 10, InMSek = 10, MConv = 10, MaxMI = 200, Conv = 1.00D-05 + + Right Eigenvector. + + Vector Nr. 1 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 2 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 3 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 4 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 5 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 6 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 7 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 8 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 9 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 10 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 10, NOld= 0, NNew= 10 + Right eigenvalues (eV) at iteration 1 + Root 1 = 11.720094563548 + Root 2 = 15.237250008795 + Root 3 = 18.933281458485 + Root 4 = 18.933281458485 + Root 5 = 19.350012259176 + Root 6 = 24.999177033172 + Root 7 = 25.568474197492 + Root 8 = 25.568474197492 + Root 9 = 34.203899529958 + Root 10 = 36.557947285710 + Right complex eigenvalues found among the MSek states: 4 + Norms of the Right Residuals + Root I= 1 Norm= 3.94D-01 Max= 1.06D-01 + Root I= 2 Norm= 3.40D-01 Max= 1.44D-01 + Root I= 3 Norm= 3.73D-01 Max= 9.48D-02 + Root I= 4 Norm= 3.73D-01 Max= 9.94D-02 + Root I= 5 Norm= 4.80D-01 Max= 9.39D-02 + Root I= 6 Norm= 3.82D-01 Max= 1.16D-01 + Root I= 7 Norm= 3.67D-01 Max= 9.30D-02 + Root I= 8 Norm= 3.67D-01 Max= 9.96D-02 + Root I= 9 Norm= 3.56D-01 Max= 8.09D-02 + Root I= 10 Norm= 4.62D-01 Max= 8.41D-02 + Root I= 11 Norm= 7.92D-01 Max= 6.37D-01 + Root I= 12 Norm= 7.92D-01 Max= 6.68D-01 + Root I= 13 Norm= 1.05D+00 Max= 9.10D-01 + Root I= 14 Norm= 1.05D+00 Max= 6.95D-01 + New vectors created: 14 + + Right Eigenvector. + + Vector Nr. 11 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 12 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 13 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 14 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 15 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 16 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 17 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 18 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 19 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 20 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 21 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 22 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 23 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 24 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 24, NOld= 10, NNew= 14 + Right eigenvalues (eV) at iteration 2 + Root 1 = 10.636556211286 + Root 2 = 14.206549138010 + Root 3 = 17.840619316748 + Root 4 = 17.840619316748 + Root 5 = 18.127329764874 + Root 6 = 21.894471153490 + Root 7 = 23.453110947796 + Root 8 = 23.453110947796 + Root 9 = 30.215133148449 + Root 10 = 31.891370531989 + Right complex eigenvalues found among the MSek states: 4 + Norms of the Right Residuals + Root I= 1 Norm= 1.09D-01 Max= 2.36D-02 + Root I= 2 Norm= 1.40D-01 Max= 2.60D-02 + Root I= 3 Norm= 8.60D-02 Max= 1.97D-02 + Root I= 4 Norm= 8.60D-02 Max= 2.22D-02 + Root I= 5 Norm= 1.58D-01 Max= 2.35D-02 + Root I= 6 Norm= 4.26D-01 Max= 1.02D-01 + Root I= 7 Norm= 1.80D-01 Max= 9.91D-02 + Root I= 8 Norm= 1.80D-01 Max= 9.34D-02 + Root I= 9 Norm= 4.82D-01 Max= 1.18D-01 + Root I= 10 Norm= 6.32D-01 Max= 1.22D-01 + Root I= 11 Norm= 6.68D-01 Max= 6.36D-01 + Root I= 12 Norm= 6.68D-01 Max= 6.14D-01 + Root I= 13 Norm= 9.52D-01 Max= 6.52D-01 + Root I= 14 Norm= 9.52D-01 Max= 6.92D-01 + New vectors created: 14 + + Right Eigenvector. + + Vector Nr. 25 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 26 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 27 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 28 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 29 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 30 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 31 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 32 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 33 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 34 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 35 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 36 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 37 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 38 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 38, NOld= 24, NNew= 14 + Right eigenvalues (eV) at iteration 3 + Root 1 = 10.587631065929 + Root 2 = 14.117615746187 + Root 3 = 17.789636082336 + Root 4 = 17.789636082336 + Root 5 = 17.989549932147 + Root 6 = 18.803134155578 + Root 7 = 22.931105401589 + Root 8 = 22.931105401589 + Root 9 = 25.002246189244 + Root 10 = 25.135007874784 + Right complex eigenvalues found among the MSek states: 4 + Norms of the Right Residuals + Root I= 1 Norm= 1.80D-02 Max= 3.21D-03 + Root I= 2 Norm= 3.77D-02 Max= 6.82D-03 + Root I= 3 Norm= 1.63D-02 Max= 4.47D-03 + Root I= 4 Norm= 1.63D-02 Max= 4.00D-03 + Root I= 5 Norm= 5.68D-02 Max= 8.41D-03 + Root I= 6 Norm= 1.94D-01 Max= 3.73D-02 + Root I= 7 Norm= 6.01D-02 Max= 1.67D-02 + Root I= 8 Norm= 6.01D-02 Max= 1.54D-02 + Root I= 9 Norm= 2.21D-01 Max= 4.83D-02 + Root I= 10 Norm= 2.41D-01 Max= 3.19D-02 + Root I= 11 Norm= 6.61D-01 Max= 6.12D-01 + Root I= 12 Norm= 6.61D-01 Max= 6.32D-01 + Root I= 13 Norm= 8.68D-01 Max= 6.21D-01 + Root I= 14 Norm= 8.68D-01 Max= 6.26D-01 + New vectors created: 14 + + Right Eigenvector. + + Vector Nr. 39 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 40 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 41 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 42 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 43 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 44 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 45 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 46 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 47 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 48 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 49 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 50 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 51 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 52 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 52, NOld= 38, NNew= 14 + Right eigenvalues (eV) at iteration 4 + Root 1 = 10.586698484279 + Root 2 = 14.113571956700 + Root 3 = 17.789135109935 + Root 4 = 17.789135109935 + Root 5 = 17.980886913979 + Root 6 = 18.514133759587 + Root 7 = 22.906589240206 + Root 8 = 22.906589240206 + Root 9 = 24.619022268648 + Root 10 = 24.632646937117 + Right complex eigenvalues found among the MSek states: 4 + Norms of the Right Residuals + Root I= 1 Norm= 2.86D-03 Max= 4.17D-04 + Root I= 2 Norm= 7.34D-03 Max= 1.34D-03 + Root I= 3 Norm= 2.75D-03 Max= 4.45D-04 + Root I= 4 Norm= 2.75D-03 Max= 4.13D-04 + Root I= 5 Norm= 1.14D-02 Max= 1.90D-03 + Root I= 6 Norm= 4.02D-02 Max= 6.70D-03 + Root I= 7 Norm= 1.29D-02 Max= 3.81D-03 + Root I= 8 Norm= 1.29D-02 Max= 3.24D-03 + Root I= 9 Norm= 5.76D-02 Max= 9.14D-03 + Root I= 10 Norm= 6.15D-02 Max= 1.35D-02 + Root I= 11 Norm= 6.76D-01 Max= 6.48D-01 + Root I= 12 Norm= 6.76D-01 Max= 5.94D-01 + Root I= 13 Norm= 8.78D-01 Max= 5.89D-01 + Root I= 14 Norm= 8.78D-01 Max= 6.26D-01 + New vectors created: 14 + + Right Eigenvector. + + Vector Nr. 53 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 54 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 55 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 56 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 57 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 58 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 59 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 60 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 61 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 62 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 63 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 64 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 65 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 66 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 66, NOld= 52, NNew= 14 + Right eigenvalues (eV) at iteration 5 + Root 1 = 10.586646187463 + Root 2 = 14.113453244615 + Root 3 = 17.789105862392 + Root 4 = 17.789105862392 + Root 5 = 17.980030929173 + Root 6 = 18.501111540165 + Root 7 = 22.903909003936 + Root 8 = 22.903909003936 + Root 9 = 24.581001535596 + Root 10 = 24.611765178616 + Right complex eigenvalues found among the MSek states: 4 + Norms of the Right Residuals + Root I= 1 Norm= 3.97D-04 Max= 5.78D-05 + Root I= 2 Norm= 1.17D-03 Max= 1.88D-04 + Root I= 3 Norm= 3.42D-04 Max= 6.21D-05 + Root I= 4 Norm= 3.42D-04 Max= 7.28D-05 + Root I= 5 Norm= 1.86D-03 Max= 4.36D-04 + Root I= 6 Norm= 6.93D-03 Max= 1.04D-03 + Root I= 7 Norm= 3.40D-03 Max= 9.37D-04 + Root I= 8 Norm= 3.40D-03 Max= 7.17D-04 + Root I= 9 Norm= 1.11D-02 Max= 2.51D-03 + Root I= 10 Norm= 1.09D-02 Max= 1.86D-03 + Root I= 11 Norm= 6.81D-01 Max= 4.75D-01 + Root I= 12 Norm= 6.81D-01 Max= 5.94D-01 + Root I= 13 Norm= 9.85D-01 Max= 5.67D-01 + Root I= 14 Norm= 9.85D-01 Max= 7.04D-01 + New vectors created: 14 + + Right Eigenvector. + + Vector Nr. 67 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 68 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 69 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 70 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 71 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 72 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 73 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 74 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 75 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 76 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 77 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 78 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 79 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 80 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 80, NOld= 66, NNew= 14 + Right eigenvalues (eV) at iteration 6 + Root 1 = 10.586646453237 + Root 2 = 14.113504905270 + Root 3 = 17.789112272384 + Root 4 = 17.789112272384 + Root 5 = 17.980103738740 + Root 6 = 18.501372979137 + Root 7 = 22.903535569149 + Root 8 = 22.903535569149 + Root 9 = 24.579325149069 + Root 10 = 24.611037439659 + Right complex eigenvalues found among the MSek states: 4 + Norms of the Right Residuals + Root I= 1 Norm= 4.67D-05 Max= 7.32D-06 + Root I= 2 Norm= 2.13D-04 Max= 2.82D-05 + Root I= 3 Norm= 5.18D-05 Max= 1.75D-05 + Root I= 4 Norm= 5.18D-05 Max= 1.63D-05 + Root I= 5 Norm= 3.03D-04 Max= 4.60D-05 + Root I= 6 Norm= 1.46D-03 Max= 2.07D-04 + Root I= 7 Norm= 5.82D-04 Max= 7.81D-05 + Root I= 8 Norm= 5.82D-04 Max= 7.81D-05 + Root I= 9 Norm= 2.13D-03 Max= 3.46D-04 + Root I= 10 Norm= 2.28D-03 Max= 3.63D-04 + Root I= 11 Norm= 6.65D-01 Max= 5.26D-01 + Root I= 12 Norm= 6.65D-01 Max= 5.95D-01 + Root I= 13 Norm= 8.64D-01 Max= 6.02D-01 + Root I= 14 Norm= 8.64D-01 Max= 6.02D-01 + New vectors created: 14 + + Right Eigenvector. + + Vector Nr. 81 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 82 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 83 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 84 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 85 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 86 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 87 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 88 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 89 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 90 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 91 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 92 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 93 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 94 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 94, NOld= 80, NNew= 14 + Right eigenvalues (eV) at iteration 7 + Root 1 = 10.586645947828 + Root 2 = 14.113504787122 + Root 3 = 17.789110538949 + Root 4 = 17.789110538949 + Root 5 = 17.980101086363 + Root 6 = 18.501455104103 + Root 7 = 22.903554861328 + Root 8 = 22.903554861328 + Root 9 = 24.578575054155 + Root 10 = 24.611089016717 + Right complex eigenvalues found among the MSek states: 4 + Norms of the Right Residuals + Root I= 1 Norm= 5.84D-06 Max= 9.89D-07 + Root I= 2 Norm= 3.17D-05 Max= 3.95D-06 + Root I= 3 Norm= 9.08D-06 Max= 1.55D-06 + Root I= 4 Norm= 9.07D-06 Max= 1.60D-06 + Root I= 5 Norm= 3.31D-05 Max= 5.44D-06 + Root I= 6 Norm= 2.56D-04 Max= 3.42D-05 + Root I= 7 Norm= 5.69D-05 Max= 1.53D-05 + Root I= 8 Norm= 5.69D-05 Max= 1.41D-05 + Root I= 9 Norm= 3.77D-04 Max= 6.24D-05 + Root I= 10 Norm= 6.69D-04 Max= 1.05D-04 + Root I= 11 Norm= 6.74D-01 Max= 6.27D-01 + Root I= 12 Norm= 6.74D-01 Max= 6.46D-01 + Root I= 13 Norm= 8.80D-01 Max= 5.19D-01 + Root I= 14 Norm= 8.80D-01 Max= 5.97D-01 + New vectors created: 13 + + Right Eigenvector. + + Vector Nr. 95 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 96 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 97 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 98 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 99 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 100 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 101 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 102 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 103 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 104 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 105 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 106 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 107 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 107, NOld= 94, NNew= 13 + Right eigenvalues (eV) at iteration 8 + Root 1 = 10.586645910774 + Root 2 = 14.113505560137 + Root 3 = 17.789110150849 + Root 4 = 17.789110150849 + Root 5 = 17.980100855582 + Root 6 = 18.501481058447 + Root 7 = 22.903553609639 + Root 8 = 22.903553609639 + Root 9 = 24.578490358315 + Root 10 = 24.611106104627 + Right complex eigenvalues found among the MSek states: 2 + Norms of the Right Residuals + Root I= 1 Norm= 4.36D-06 Max= 6.45D-07 + Root I= 2 Norm= 3.69D-06 Max= 4.78D-07 + Root I= 3 Norm= 1.38D-06 Max= 2.65D-07 + Root I= 4 Norm= 1.41D-06 Max= 2.15D-07 + Root I= 5 Norm= 3.67D-06 Max= 5.92D-07 + Root I= 6 Norm= 3.01D-05 Max= 4.70D-06 + Root I= 7 Norm= 7.40D-06 Max= 1.29D-06 + Root I= 8 Norm= 7.40D-06 Max= 1.32D-06 + Root I= 9 Norm= 5.23D-05 Max= 8.27D-06 + Root I= 10 Norm= 9.04D-05 Max= 1.65D-05 + Root I= 11 Norm= 9.50D-01 Max= 6.09D-01 + Root I= 12 Norm= 9.50D-01 Max= 5.92D-01 + New vectors created: 9 + + Right Eigenvector. + + Vector Nr. 108 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 109 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 110 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 111 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 112 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 113 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 114 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 115 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 116 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 116, NOld= 107, NNew= 9 + Right eigenvalues (eV) at iteration 9 + Root 1 = 10.586645884859 + Root 2 = 14.113505690507 + Root 3 = 17.789110107116 + Root 4 = 17.789110107116 + Root 5 = 17.980100539785 + Root 6 = 18.501483076481 + Root 7 = 22.903553691768 + Root 8 = 22.903553691768 + Root 9 = 24.578471580266 + Root 10 = 24.611109526473 + Norms of the Right Residuals + Root I= 1 Norm= 4.36D-06 Max= 6.38D-07 + Root I= 2 Norm= 1.23D-06 Max= 1.99D-07 + Root I= 3 Norm= 3.06D-07 Max= 5.74D-08 + Root I= 4 Norm= 2.55D-07 Max= 3.47D-08 + Root I= 5 Norm= 2.02D-06 Max= 3.64D-07 + Root I= 6 Norm= 3.45D-06 Max= 4.81D-07 + Root I= 7 Norm= 1.08D-06 Max= 1.62D-07 + Root I= 8 Norm= 1.07D-06 Max= 1.83D-07 + Root I= 9 Norm= 9.98D-06 Max= 1.85D-06 + Root I= 10 Norm= 1.77D-05 Max= 3.23D-06 + New vectors created: 6 + + Right Eigenvector. + + Vector Nr. 117 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 118 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 119 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 120 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 121 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 122 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 122, NOld= 116, NNew= 6 + Right eigenvalues (eV) at iteration 10 + Root 1 = 10.586645861020 + Root 2 = 14.113505691105 + Root 3 = 17.789110104630 + Root 4 = 17.789110105313 + Root 5 = 17.980100501635 + Root 6 = 18.501483087479 + Root 7 = 22.903553755924 + Root 8 = 22.903553757610 + Root 9 = 24.578470357365 + Root 10 = 24.611109887208 + Norms of the Right Residuals + Root I= 1 Norm= 4.28D-06 Max= 6.22D-07 + Root I= 2 Norm= 1.22D-06 Max= 1.96D-07 + Root I= 3 Norm= 1.14D-07 Max= 1.22D-08 + Root I= 4 Norm= 2.03D-07 Max= 4.13D-08 + Root I= 5 Norm= 1.96D-06 Max= 3.46D-07 + Root I= 6 Norm= 2.97D-06 Max= 4.51D-07 + Root I= 7 Norm= 2.74D-07 Max= 3.96D-08 + Root I= 8 Norm= 1.81D-07 Max= 2.05D-08 + Root I= 9 Norm= 1.23D-06 Max= 1.63D-07 + Root I= 10 Norm= 2.99D-06 Max= 5.25D-07 + New vectors created: 3 + + Right Eigenvector. + + Vector Nr. 123 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 124 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 125 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 125, NOld= 122, NNew= 3 + Right eigenvalues (eV) at iteration 11 + Root 1 = 10.586645861020 + Root 2 = 14.113505691105 + Root 3 = 17.789110104618 + Root 4 = 17.789110105008 + Root 5 = 17.980100501635 + Root 6 = 18.501483087480 + Root 7 = 22.903553759677 + Root 8 = 22.903553760374 + Root 9 = 24.578470357365 + Root 10 = 24.611109887208 + Norms of the Right Residuals + Root I= 1 Norm= 4.28D-06 Max= 6.22D-07 + Root I= 2 Norm= 1.22D-06 Max= 1.96D-07 + Root I= 3 Norm= 1.13D-07 Max= 1.26D-08 + Root I= 4 Norm= 1.56D-07 Max= 2.48D-08 + Root I= 5 Norm= 1.96D-06 Max= 3.46D-07 + Root I= 6 Norm= 2.97D-06 Max= 4.51D-07 + Root I= 7 Norm= 1.95D-07 Max= 3.28D-08 + Root I= 8 Norm= 1.44D-07 Max= 1.61D-08 + Root I= 9 Norm= 1.23D-06 Max= 1.63D-07 + Root I= 10 Norm= 2.99D-06 Max= 5.25D-07 + New vectors created: 3 + + Right Eigenvector. + + Vector Nr. 126 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 127 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 128 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 128, NOld= 125, NNew= 3 + Right eigenvalues (eV) at iteration 12 + Root 1 = 10.586645861020 + Root 2 = 14.113505691105 + Root 3 = 17.789110104620 + Root 4 = 17.789110104981 + Root 5 = 17.980100501635 + Root 6 = 18.501483087479 + Root 7 = 22.903553760065 + Root 8 = 22.903553760494 + Root 9 = 24.578470357365 + Root 10 = 24.611109887208 + Norms of the Right Residuals + Root I= 1 Norm= 4.28D-06 Max= 6.22D-07 + Root I= 2 Norm= 1.22D-06 Max= 1.96D-07 + Root I= 3 Norm= 1.13D-07 Max= 1.25D-08 + Root I= 4 Norm= 1.52D-07 Max= 2.47D-08 + Root I= 5 Norm= 1.96D-06 Max= 3.46D-07 + Root I= 6 Norm= 2.97D-06 Max= 4.51D-07 + Root I= 7 Norm= 1.87D-07 Max= 2.85D-08 + Root I= 8 Norm= 1.76D-07 Max= 2.00D-08 + Root I= 9 Norm= 1.23D-06 Max= 1.63D-07 + Root I= 10 Norm= 2.99D-06 Max= 5.25D-07 + New vectors created: 2 + + Right Eigenvector. + + Vector Nr. 129 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 130 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 130, NOld= 128, NNew= 2 + Right eigenvalues (eV) at iteration 13 + Root 1 = 10.586645861020 + Root 2 = 14.113505691104 + Root 3 = 17.789110104620 + Root 4 = 17.789110104981 + Root 5 = 17.980100501635 + Root 6 = 18.501483087479 + Root 7 = 22.903553760266 + Root 8 = 22.903553760872 + Root 9 = 24.578470357365 + Root 10 = 24.611109887208 + Norms of the Right Residuals + Root I= 1 Norm= 4.28D-06 Max= 6.22D-07 + Root I= 2 Norm= 1.22D-06 Max= 1.96D-07 + Root I= 3 Norm= 1.13D-07 Max= 1.25D-08 + Root I= 4 Norm= 1.52D-07 Max= 2.47D-08 + Root I= 5 Norm= 1.96D-06 Max= 3.46D-07 + Root I= 6 Norm= 2.97D-06 Max= 4.51D-07 + Root I= 7 Norm= 1.79D-07 Max= 3.48D-08 + Root I= 8 Norm= 1.32D-07 Max= 1.59D-08 + Root I= 9 Norm= 1.23D-06 Max= 1.63D-07 + Root I= 10 Norm= 2.99D-06 Max= 5.25D-07 + New vectors created: 1 + + Right Eigenvector. + + Vector Nr. 131 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 131, NOld= 130, NNew= 1 + Right eigenvalues (eV) at iteration 14 + Root 1 = 10.586645861020 + Root 2 = 14.113505691105 + Root 3 = 17.789110104620 + Root 4 = 17.789110104981 + Root 5 = 17.980100501635 + Root 6 = 18.501483087480 + Root 7 = 22.903553760378 + Root 8 = 22.903553760857 + Root 9 = 24.578470357365 + Root 10 = 24.611109887208 + Norms of the Right Residuals + Root I= 1 Norm= 4.28D-06 Max= 6.22D-07 + Root I= 2 Norm= 1.22D-06 Max= 1.96D-07 + Root I= 3 Norm= 1.13D-07 Max= 1.25D-08 + Root I= 4 Norm= 1.52D-07 Max= 2.47D-08 + Root I= 5 Norm= 1.96D-06 Max= 3.46D-07 + Root I= 6 Norm= 2.97D-06 Max= 4.51D-07 + Root I= 7 Norm= 1.81D-07 Max= 3.56D-08 + Root I= 8 Norm= 1.36D-07 Max= 1.70D-08 + Root I= 9 Norm= 1.23D-06 Max= 1.63D-07 + Root I= 10 Norm= 2.99D-06 Max= 5.25D-07 + New vectors created: 1 + + Right Eigenvector. + + Vector Nr. 132 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 132, NOld= 131, NNew= 1 + Right eigenvalues (eV) at iteration 15 + Root 1 = 10.586645861020 + Root 2 = 14.113505691105 + Root 3 = 17.789110104619 + Root 4 = 17.789110104981 + Root 5 = 17.980100501635 + Root 6 = 18.501483087480 + Root 7 = 22.903553760601 + Root 8 = 22.903553760836 + Root 9 = 24.578470357365 + Root 10 = 24.611109887208 + Norms of the Right Residuals + Root I= 1 Norm= 4.28D-06 Max= 6.22D-07 + Root I= 2 Norm= 1.22D-06 Max= 1.96D-07 + Root I= 3 Norm= 1.13D-07 Max= 1.25D-08 + Root I= 4 Norm= 1.52D-07 Max= 2.47D-08 + Root I= 5 Norm= 1.96D-06 Max= 3.46D-07 + Root I= 6 Norm= 2.97D-06 Max= 4.51D-07 + Root I= 7 Norm= 1.94D-07 Max= 4.04D-08 + Root I= 8 Norm= 1.57D-07 Max= 2.27D-08 + Root I= 9 Norm= 1.23D-06 Max= 1.63D-07 + Root I= 10 Norm= 2.99D-06 Max= 5.25D-07 + New vectors created: 1 + + Right Eigenvector. + + Vector Nr. 133 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 133, NOld= 132, NNew= 1 + Right eigenvalues (eV) at iteration 16 + Root 1 = 10.586645861020 + Root 2 = 14.113505691105 + Root 3 = 17.789110104620 + Root 4 = 17.789110104981 + Root 5 = 17.980100501634 + Root 6 = 18.501483087480 + Root 7 = 22.903553760741 + Root 8 = 22.903553760799 + Root 9 = 24.578470357365 + Root 10 = 24.611109887208 + Norms of the Right Residuals + Root I= 1 Norm= 4.28D-06 Max= 6.22D-07 + Root I= 2 Norm= 1.22D-06 Max= 1.96D-07 + Root I= 3 Norm= 1.13D-07 Max= 1.25D-08 + Root I= 4 Norm= 1.52D-07 Max= 2.47D-08 + Root I= 5 Norm= 1.96D-06 Max= 3.46D-07 + Root I= 6 Norm= 2.97D-06 Max= 4.51D-07 + Root I= 7 Norm= 2.85D-07 Max= 4.67D-08 + Root I= 8 Norm= 2.67D-07 Max= 4.11D-08 + Root I= 9 Norm= 1.23D-06 Max= 1.63D-07 + Root I= 10 Norm= 2.99D-06 Max= 5.25D-07 + New vectors created: 2 + + Right Eigenvector. + + Vector Nr. 134 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 135 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 135, NOld= 133, NNew= 2 + Right eigenvalues (eV) at iteration 17 + Root 1 = 10.586645861020 + Root 2 = 14.113505691105 + Root 3 = 17.789110104620 + Root 4 = 17.789110104981 + Root 5 = 17.980100501634 + Root 6 = 18.501483087480 + Root 7 = 22.903553760840 + Root 8 = 22.903553761210 + Root 9 = 24.578470357365 + Root 10 = 24.611109887208 + Norms of the Right Residuals + Root I= 1 Norm= 4.28D-06 Max= 6.22D-07 + Root I= 2 Norm= 1.22D-06 Max= 1.96D-07 + Root I= 3 Norm= 1.13D-07 Max= 1.25D-08 + Root I= 4 Norm= 1.52D-07 Max= 2.47D-08 + Root I= 5 Norm= 1.96D-06 Max= 3.46D-07 + Root I= 6 Norm= 2.97D-06 Max= 4.51D-07 + Root I= 7 Norm= 1.54D-07 Max= 2.90D-08 + Root I= 8 Norm= 9.55D-08 Max= 1.22D-08 + Root I= 9 Norm= 1.23D-06 Max= 1.63D-07 + Root I= 10 Norm= 2.99D-06 Max= 5.25D-07 + New vectors created: 1 + + Right Eigenvector. + + Vector Nr. 136 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 136, NOld= 135, NNew= 1 + Right eigenvalues (eV) at iteration 18 + Root 1 = 10.586645861020 + Root 2 = 14.113505691105 + Root 3 = 17.789110104620 + Root 4 = 17.789110104981 + Root 5 = 17.980100501635 + Root 6 = 18.501483087479 + Root 7 = 22.903553760896 + Root 8 = 22.903553761223 + Root 9 = 24.578470357365 + Root 10 = 24.611109887208 + Norms of the Right Residuals + Root I= 1 Norm= 4.28D-06 Max= 6.22D-07 + Root I= 2 Norm= 1.22D-06 Max= 1.96D-07 + Root I= 3 Norm= 1.13D-07 Max= 1.25D-08 + Root I= 4 Norm= 1.52D-07 Max= 2.47D-08 + Root I= 5 Norm= 1.96D-06 Max= 3.46D-07 + Root I= 6 Norm= 2.97D-06 Max= 4.51D-07 + Root I= 7 Norm= 1.47D-07 Max= 2.90D-08 + Root I= 8 Norm= 9.72D-08 Max= 1.25D-08 + Root I= 9 Norm= 1.23D-06 Max= 1.63D-07 + Root I= 10 Norm= 2.99D-06 Max= 5.25D-07 + New vectors created: 0 + Final Eigenvalues for Irrep 1: + Root Hartree eV nm + 1 0.389052093613 10.586645861020 117.113757435212 + 2 0.518661813139 14.113505691105 87.847902750443 + 3 0.653737795763 17.789110104620 69.696677806161 + 4 0.653737795776 17.789110104981 69.696677804746 + 5 0.660756564011 17.980100501635 68.956337330109 + 6 0.679917022315 18.501483087479 67.013107519961 + 7 0.841690149914 22.903553760896 54.133165899208 + 8 0.841690149926 22.903553761223 54.133165898435 + 9 0.903242204931 24.578470357365 50.444224453068 + 10 0.904441685634 24.611109887208 50.377324757077 + + ============================================== + + EOM-CCSD transition properties + + ============================================== + + Excitation energies and oscillator strengths: + + ---------------------------------------------- + Excited State 1: Singlet-A 10.5866 eV 117.11 nm f=? + Right Eigenvector + Alpha Singles Amplitudes + I SymI A SymA Value + 1 1 2 1 0.692991 + Beta Singles Amplitudes + I SymI A SymA Value + 1 1 2 1 0.692991 + + ---------------------------------------------- + Excited State 2: Singlet-A 14.1135 eV 87.85 nm f=? + Right Eigenvector + Alpha Singles Amplitudes + I SymI A SymA Value + 1 1 3 1 -0.687253 + Beta Singles Amplitudes + I SymI A SymA Value + 1 1 3 1 -0.687253 + Alpha-Beta Doubles Amplitudes + I SymI J SymJ A SymA B SymB Value + 1 1 1 1 3 1 3 1 -0.162163 + + ---------------------------------------------- + Excited State 3: Singlet-A 17.7891 eV 69.70 nm f=? + Right Eigenvector + Alpha Singles Amplitudes + I SymI A SymA Value + 1 1 5 1 0.544962 + 1 1 6 1 0.428291 + Beta Singles Amplitudes + I SymI A SymA Value + 1 1 5 1 0.544962 + 1 1 6 1 0.428291 + + ---------------------------------------------- + Excited State 4: Singlet-A 17.7891 eV 69.70 nm f=? + Right Eigenvector + Alpha Singles Amplitudes + I SymI A SymA Value + 1 1 5 1 0.410575 + 1 1 6 1 -0.558430 + Beta Singles Amplitudes + I SymI A SymA Value + 1 1 5 1 0.410575 + 1 1 6 1 -0.558430 + + ---------------------------------------------- + Excited State 5: Singlet-A 17.9801 eV 68.96 nm f=? + Right Eigenvector + Alpha Singles Amplitudes + I SymI A SymA Value + 1 1 4 1 -0.676669 + Beta Singles Amplitudes + I SymI A SymA Value + 1 1 4 1 -0.676669 + Alpha-Beta Doubles Amplitudes + I SymI J SymJ A SymA B SymB Value + 1 1 1 1 2 1 3 1 -0.165981 + 1 1 1 1 3 1 2 1 -0.165981 + + ---------------------------------------------- + Excited State 6: Singlet-A 18.5015 eV 67.01 nm f=? + Right Eigenvector + Alpha Singles Amplitudes + I SymI A SymA Value + 1 1 7 1 -0.253777 + Beta Singles Amplitudes + I SymI A SymA Value + 1 1 7 1 -0.253777 + Alpha-Beta Doubles Amplitudes + I SymI J SymJ A SymA B SymB Value + 1 1 1 1 2 1 2 1 0.788189 + 1 1 1 1 2 1 4 1 -0.324876 + 1 1 1 1 4 1 2 1 -0.324876 + + ---------------------------------------------- + Excited State 7: Singlet-A 22.9036 eV 54.13 nm f=? + Right Eigenvector + Alpha Singles Amplitudes + I SymI A SymA Value + 1 1 8 1 -0.576305 + Beta Singles Amplitudes + I SymI A SymA Value + 1 1 8 1 -0.576305 + Alpha-Beta Doubles Amplitudes + I SymI J SymJ A SymA B SymB Value + 1 1 1 1 2 1 5 1 0.197919 + 1 1 1 1 2 1 6 1 -0.280206 + 1 1 1 1 4 1 5 1 -0.106542 + 1 1 1 1 4 1 6 1 0.150838 + 1 1 1 1 5 1 2 1 0.197919 + 1 1 1 1 5 1 4 1 -0.106542 + 1 1 1 1 6 1 2 1 -0.280206 + 1 1 1 1 6 1 4 1 0.150838 + + ---------------------------------------------- + Excited State 8: Singlet-A 22.9036 eV 54.13 nm f=? + Right Eigenvector + Alpha Singles Amplitudes + I SymI A SymA Value + 1 1 8 1 0.191435 + 1 1 9 1 0.549183 + Beta Singles Amplitudes + I SymI A SymA Value + 1 1 8 1 0.191435 + 1 1 9 1 0.549183 + Alpha-Beta Doubles Amplitudes + I SymI J SymJ A SymA B SymB Value + 1 1 1 1 2 1 5 1 -0.314006 + 1 1 1 1 2 1 6 1 -0.138157 + 1 1 1 1 4 1 5 1 0.169033 + 1 1 1 1 5 1 2 1 -0.314006 + 1 1 1 1 5 1 4 1 0.169033 + 1 1 1 1 6 1 2 1 -0.138157 + + ---------------------------------------------- + Excited State 9: Singlet-A 24.5785 eV 50.44 nm f=? + Right Eigenvector + Alpha Singles Amplitudes + I SymI A SymA Value + 1 1 4 1 -0.159585 + Beta Singles Amplitudes + I SymI A SymA Value + 1 1 4 1 -0.159585 + Alpha-Beta Doubles Amplitudes + I SymI J SymJ A SymA B SymB Value + 1 1 1 1 2 1 3 1 0.552058 + 1 1 1 1 3 1 2 1 0.552058 + 1 1 1 1 3 1 4 1 -0.363953 + 1 1 1 1 4 1 3 1 -0.363953 + + ---------------------------------------------- + Excited State 10: Singlet-A 24.6111 eV 50.38 nm f=? + Right Eigenvector + Alpha Singles Amplitudes + I SymI A SymA Value + 1 1 7 1 0.625828 + Beta Singles Amplitudes + I SymI A SymA Value + 1 1 7 1 0.625828 + Alpha-Beta Doubles Amplitudes + I SymI J SymJ A SymA B SymB Value + 1 1 1 1 2 1 2 1 0.388045 + 1 1 1 1 4 1 4 1 -0.117149 + Total Energy, E(EOM-CCSD) = -0.226064637109 + SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=2 NState= 10 LETran= 350. + Discarding MO integrals. + Leave Link 913 at Fri Dec 4 12:26:20 2020, MaxMem= 33554432 cpu: 9.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l108.exe) + Variable Step Value + -------- ---- ----------- + 1 13 2.173185 + Leave Link 108 at Fri Dec 4 12:26:20 2020, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe) + --------------------------------------------------------------------------------------------------- + Z-MATRIX (ANGSTROMS AND DEGREES) + CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J + --------------------------------------------------------------------------------------------------- + 1 1 H + 2 2 H 1 1.150000( 1) + --------------------------------------------------------------------------------------------------- + Z-Matrix orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 0.000000 0.000000 1.150000 + --------------------------------------------------------------------- + Symmetry turned off by external request. + Stoichiometry H2 + Framework group D*H[C*(H.H)] + Deg. of freedom 1 + Full point group D*H NOp 8 + Rotational constants (GHZ): 0.0000000 758.3441970 758.3441970 + Leave Link 202 at Fri Dec 4 12:26:20 2020, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) + Standard basis: CC-pVQZ (6D, 10F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + 70 basis functions, 74 primitive gaussians, 70 cartesian basis functions + 1 alpha electrons 1 beta electrons + nuclear repulsion energy 0.4601540944 Hartrees. + IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 + IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 + NAtoms= 2 NActive= 2 NUniq= 2 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 1 integral format. + Two-electron integral symmetry is turned off. + Leave Link 301 at Fri Dec 4 12:26:20 2020, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + NBasis= 70 RedAO= T EigKep= 3.50D-04 NBF= 70 + NBsUse= 70 1.00D-06 EigRej= -1.00D+00 NBFU= 70 + Leave Link 302 at Fri Dec 4 12:26:20 2020, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l308.exe) + Leave Link 308 at Fri Dec 4 12:26:20 2020, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Fri Dec 4 12:26:20 2020, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) + Initial guess from the checkpoint file: "./Gau-33080.chk" + B after Tr= 0.000000 0.000000 0.047243 + Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. + Guess basis will be translated and rotated to current coordinates. + JPrj=2 DoOrth=T DoCkMO=T. + Generating alternative initial guess. + ExpMin= 8.99D-02 ExpMax= 8.26D+01 ExpMxC= 8.26D+01 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 + Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Harris En= -1.13093542370289 + Leave Link 401 at Fri Dec 4 12:26:21 2020, MaxMem= 33554432 cpu: 0.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe) + Closed shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + Two-electron integral symmetry not used. + Keep R1 ints in memory in canonical form, NReq=5071919. + IVT= 34094 IEndB= 34094 NGot= 33554432 MDV= 30431484 + LenX= 30431484 LenY= 30426143 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 2485 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + + Cycle 1 Pass 1 IDiag 1: + E= -1.07319171969204 + DIIS: error= 4.18D-03 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -1.07319171969204 IErMin= 1 ErrMin= 4.18D-03 + ErrMax= 4.18D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.48D-04 BMatP= 1.48D-04 + IDIUse=3 WtCom= 9.58D-01 WtEn= 4.18D-02 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 2.072 Goal= None Shift= 0.000 + GapD= 2.072 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. + RMSDP=8.73D-05 MaxDP=1.39D-03 OVMax= 7.66D-03 + + Cycle 2 Pass 1 IDiag 1: + E= -1.07335312089083 Delta-E= -0.000161401199 Rises=F Damp=F + DIIS: error= 6.42D-04 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -1.07335312089083 IErMin= 2 ErrMin= 6.42D-04 + ErrMax= 6.42D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.39D-06 BMatP= 1.48D-04 + IDIUse=3 WtCom= 9.94D-01 WtEn= 6.42D-03 + Coeff-Com: -0.117D+00 0.112D+01 + Coeff-En: 0.000D+00 0.100D+01 + Coeff: -0.116D+00 0.112D+01 + Gap= 0.581 Goal= None Shift= 0.000 + RMSDP=2.60D-05 MaxDP=4.76D-04 DE=-1.61D-04 OVMax= 1.69D-03 + + Cycle 3 Pass 1 IDiag 1: + E= -1.07335829357177 Delta-E= -0.000005172681 Rises=F Damp=F + DIIS: error= 4.66D-05 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -1.07335829357177 IErMin= 3 ErrMin= 4.66D-05 + ErrMax= 4.66D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.25D-08 BMatP= 2.39D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.212D-01-0.233D+00 0.121D+01 + Coeff: 0.212D-01-0.233D+00 0.121D+01 + Gap= 0.582 Goal= None Shift= 0.000 + RMSDP=6.08D-06 MaxDP=1.58D-04 DE=-5.17D-06 OVMax= 2.63D-04 + + Cycle 4 Pass 1 IDiag 1: + E= -1.07335838950646 Delta-E= -0.000000095935 Rises=F Damp=F + DIIS: error= 3.92D-06 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -1.07335838950646 IErMin= 4 ErrMin= 3.92D-06 + ErrMax= 3.92D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.02D-10 BMatP= 3.25D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.282D-02 0.341D-01-0.231D+00 0.120D+01 + Coeff: -0.282D-02 0.341D-01-0.231D+00 0.120D+01 + Gap= 0.582 Goal= None Shift= 0.000 + RMSDP=9.07D-07 MaxDP=2.65D-05 DE=-9.59D-08 OVMax= 2.42D-05 + + Cycle 5 Pass 1 IDiag 1: + E= -1.07335839030217 Delta-E= -0.000000000796 Rises=F Damp=F + DIIS: error= 2.41D-07 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -1.07335839030217 IErMin= 5 ErrMin= 2.41D-07 + ErrMax= 2.41D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.35D-13 BMatP= 3.02D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.224D-03-0.286D-02 0.212D-01-0.143D+00 0.112D+01 + Coeff: 0.224D-03-0.286D-02 0.212D-01-0.143D+00 0.112D+01 + Gap= 0.582 Goal= None Shift= 0.000 + RMSDP=5.48D-08 MaxDP=1.61D-06 DE=-7.96D-10 OVMax= 9.29D-07 + + Cycle 6 Pass 1 IDiag 1: + E= -1.07335839030355 Delta-E= -0.000000000001 Rises=F Damp=F + DIIS: error= 7.24D-09 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -1.07335839030355 IErMin= 6 ErrMin= 7.24D-09 + ErrMax= 7.24D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.35D-16 BMatP= 6.35D-13 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.129D-04 0.166D-03-0.128D-02 0.930D-02-0.971D-01 0.109D+01 + Coeff: -0.129D-04 0.166D-03-0.128D-02 0.930D-02-0.971D-01 0.109D+01 + Gap= 0.582 Goal= None Shift= 0.000 + RMSDP=1.52D-09 MaxDP=3.13D-08 DE=-1.38D-12 OVMax= 2.53D-08 + + SCF Done: E(RHF) = -1.07335839030 A.U. after 6 cycles + NFock= 6 Conv=0.15D-08 -V/T= 2.2741 + KE= 8.424259501725D-01 PE=-2.918252868974D+00 EE= 5.423144340715D-01 + Leave Link 502 at Fri Dec 4 12:26:23 2020, MaxMem= 33554432 cpu: 0.3 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) + Range of M.O.s used for correlation: 1 70 + NBasis= 70 NAE= 1 NBE= 1 NFC= 0 NFV= 0 + NROrb= 70 NOA= 1 NOB= 1 NVA= 69 NVB= 69 + + **** Warning!!: The largest alpha MO coefficient is 0.20791986D+02 + + Leave Link 801 at Fri Dec 4 12:26:23 2020, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l914.exe) + RHF ground state + Change in basis so generating new CIS guesses. + MDV= 33554432 DFT=F DoStab=F Mixed=F DoRPA=F DoScal=F NonHer=F + Keep R1, R2, and R3 ints in memory in canonical form, NReq=11207707. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 2485 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Making orbital integer symmetry assigments: + 40 initial guesses have been made. + Convergence on wavefunction: 0.001000000000000 + Davidson Disk Diagonalization: ConvIn= 1.00D-03 SkipCon=T Conv= 1.00D-03. + Max sub-space: 200 roots to seek: 40 dimension of matrix: 138 + Iteration 1 Dimension 40 NMult 0 NNew 40 + CISAX will form 40 AO SS matrices at one time. + NMat= 40 NSing= 40 JSym2X= 0. + New state 3 was old state 4 + New state 4 was old state 3 + New state 7 was old state 8 + New state 8 was old state 7 + Excitation Energies [eV] at current iteration: + Root 1 : 10.123778739579150 + Root 2 : 13.862379800467120 + Root 3 : 17.485108207281770 + Root 4 : 17.485123713112630 + Root 5 : 17.613943456653200 + Root 6 : 23.279488897075560 + Root 7 : 23.926124993265940 + Root 8 : 23.926124993266130 + Root 9 : 32.506962948681640 + Root 10 : 35.310790569857580 + Root 11 : 38.586873929716660 + Root 12 : 49.739382013249160 + Root 13 : 49.739844721730620 + Root 14 : 52.951652271672660 + Root 15 : 54.337343394751590 + Root 16 : 54.337343394751780 + Root 17 : 58.736059987330500 + Root 18 : 58.736059987333410 + Root 19 : 61.319348172818880 + Root 20 : 61.320021400015480 + Root 21 : 66.231037829582410 + Root 22 : 66.231037829582430 + Root 23 : 69.099844116703100 + Root 24 : 81.131688805495680 + Root 25 : 84.359987282510700 + Root 26 : 84.359987282510890 + Root 27 : 87.616125721812070 + Root 28 : 87.994450994507130 + Root 29 : 118.176673593795400 + Root 30 : 119.525712271801800 + Root 31 : 121.142975059526700 + Root 32 : 121.143159489969500 + Root 33 : 126.252274651048000 + Root 34 : 126.252274651053800 + Root 35 : 148.388499106550300 + Root 36 : 152.597450238905000 + Root 37 : 152.597450238905100 + Root 38 : 160.705491840142900 + Root 39 : 160.705491840143800 + Root 40 : 162.657890777578800 + Iteration 2 Dimension 65 NMult 40 NNew 25 + CISAX will form 25 AO SS matrices at one time. + NMat= 25 NSing= 25 JSym2X= 0. + Root 1 has converged. + Root 2 has converged. + New state 3 was old state 4 + Root 3 not converged, maximum delta is 0.035339050201349 + New state 4 was old state 3 + Root 4 not converged, maximum delta is 0.035338983031719 + Root 5 has converged. + Root 6 has converged. + Root 7 not converged, maximum delta is 0.020906436652595 + Root 8 not converged, maximum delta is 0.020906436652595 + Root 9 has converged. + Root 10 has converged. + Excitation Energies [eV] at current iteration: + Root 1 : 10.123736825026420 Change is -0.000041914552733 + Root 2 : 13.862323342926430 Change is -0.000056457540683 + Root 3 : 17.485082202708210 Change is -0.000041510404417 + Root 4 : 17.485082202708240 Change is -0.000026004573527 + Root 5 : 17.613832995858470 Change is -0.000110460794727 + Root 6 : 23.279466401702460 Change is -0.000022495373099 + Root 7 : 23.926112150597130 Change is -0.000012842668811 + Root 8 : 23.926112150597530 Change is -0.000012842668603 + Root 9 : 32.506932465093550 Change is -0.000030483588095 + Root 10 : 35.310592059397670 Change is -0.000198510459914 + Root 11 : 38.586686431512830 Change is -0.000187498203828 + Root 12 : 49.739140033493500 Change is -0.000241979755655 + Root 13 : 49.739140033493730 Change is -0.000704688236893 + Root 14 : 52.951388018432920 Change is -0.000264253239737 + Root 15 : 54.337049685444890 Change is -0.000293709306703 + Root 16 : 54.337049685444930 Change is -0.000293709306842 + Root 17 : 58.735925287687490 Change is -0.000134699643007 + Root 18 : 58.735925287690240 Change is -0.000134699643164 + Root 19 : 61.319168291988020 Change is -0.000179880830855 + Root 20 : 61.319168291988200 Change is -0.000853108027275 + Root 21 : 66.230675386646680 Change is -0.000362442935725 + Root 22 : 66.230675386646690 Change is -0.000362442935737 + Root 23 : 69.099716295162470 Change is -0.000127821540634 + Root 24 : 81.130840781332410 Change is -0.000848024163281 + Root 25 : 84.359657495737140 Change is -0.000329786773566 + Root 26 : 84.359657495737220 Change is -0.000329786773663 + Root 27 : 87.614521939832370 Change is -0.001603781979691 + Root 28 : 87.993379618167580 Change is -0.001071376339553 + Root 29 : 118.175686738301800 Change is -0.000986855493575 + Root 30 : 119.524204704412200 Change is -0.001507567389609 + Root 31 : 121.141973558121500 Change is -0.001185931848056 + Root 32 : 121.141973558122500 Change is -0.001001501404183 + Root 33 : 126.251196900136200 Change is -0.001077750911806 + Root 34 : 126.251196900141900 Change is -0.001077750911951 + Root 35 : 148.387650346391800 Change is -0.000848760158540 + Root 36 : 152.597378445856100 Change is -0.000071793049011 + Root 37 : 152.597378445856300 Change is -0.000071793048672 + Root 38 : 160.705491840143300 Change is 0.000000000000435 + Root 39 : 160.705491840143500 Change is -0.000000000000387 + Root 40 : 162.657552363200400 Change is -0.000338414378439 + Convergence achieved on expansion vectors. + *********************************************************************** + Excited states from singles matrix: + *********************************************************************** + + 1PDM for each excited state written to RWF 633 + Ground to excited state transition densities written to RWF 633 + Ground to excited state transition electric dipole moments (Au): + state X Y Z Dip. S. Osc. + 1 0.0000 0.0000 1.7417 3.0335 0.7524 + 2 0.0000 0.0000 0.0000 0.0000 0.0000 + 3 0.9075 0.9982 0.0000 1.8201 0.7797 + 4 0.9982 -0.9075 0.0000 1.8201 0.7797 + 5 0.0000 0.0000 -0.5791 0.3354 0.1447 + 6 0.0000 0.0000 0.0000 0.0000 0.0000 + 7 0.0000 0.0000 0.0000 0.0000 0.0000 + 8 0.0000 0.0000 0.0000 0.0000 0.0000 + 9 0.0000 0.0000 -0.0529 0.0028 0.0022 + 10 0.0000 0.0000 0.0000 0.0000 0.0000 + Ground to excited state transition velocity dipole moments (Au): + state X Y Z Dip. S. Osc. + 1 0.0000 0.0000 -0.4802 0.2306 0.4131 + 2 0.0000 0.0000 0.0000 0.0000 0.0000 + 3 -0.4559 -0.5015 0.0000 0.4593 0.4766 + 4 -0.5015 0.4559 0.0000 0.4593 0.4766 + 5 0.0000 0.0000 0.2279 0.0519 0.0535 + 6 0.0000 0.0000 0.0000 0.0000 0.0000 + 7 0.0000 0.0000 0.0000 0.0000 0.0000 + 8 0.0000 0.0000 0.0000 0.0000 0.0000 + 9 0.0000 0.0000 0.1000 0.0100 0.0056 + 10 0.0000 0.0000 0.0000 0.0000 0.0000 + Ground to excited state transition magnetic dipole moments (Au): + state X Y Z + 1 0.0000 0.0000 0.0000 + 2 0.0000 0.0000 0.0000 + 3 0.5449 -0.4954 0.0000 + 4 -0.4954 -0.5449 0.0000 + 5 0.0000 0.0000 0.0000 + 6 0.0000 0.0000 0.0000 + 7 -0.1567 0.3131 0.0000 + 8 -0.3131 -0.1567 0.0000 + 9 0.0000 0.0000 0.0000 + 10 0.0000 0.0000 0.0000 + Ground to excited state transition velocity quadrupole moments (Au): + state XX YY ZZ XY XZ YZ + 1 0.0000 0.0000 -1.0435 0.0000 0.0000 0.0000 + 2 -0.7954 -0.7954 -0.6776 0.0000 0.0000 0.0000 + 3 0.0000 0.0000 0.0000 0.0000 -0.4954 -0.5449 + 4 0.0000 0.0000 0.0000 0.0000 -0.5449 0.4954 + 5 0.0000 0.0000 0.4952 0.0000 0.0000 0.0000 + 6 -0.3911 -0.3911 1.8012 0.0000 0.0000 0.0000 + 7 0.0000 0.0000 0.0000 0.0000 1.1447 0.5729 + 8 0.0000 0.0000 0.0000 0.0000 -0.5729 1.1447 + 9 0.0000 0.0000 0.2172 0.0000 0.0000 0.0000 + 10 0.5190 0.5190 -0.0096 0.0000 0.0000 0.0000 + <0|del|b> * + <0|del|b> * + Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss) + state XX YY ZZ R(velocity) E-M Angle + 1 0.0000 0.0000 0.0000 0.0000 90.00 + 2 0.0000 0.0000 0.0000 0.0000 90.00 + 3 0.0000 0.0000 0.0000 0.0000 90.00 + 4 0.0000 0.0000 0.0000 0.0000 90.00 + 5 0.0000 0.0000 0.0000 0.0000 90.00 + 6 0.0000 0.0000 0.0000 0.0000 90.00 + 7 0.0000 0.0000 0.0000 0.0000 90.00 + 8 0.0000 0.0000 0.0000 0.0000 90.00 + 9 0.0000 0.0000 0.0000 0.0000 90.00 + 10 0.0000 0.0000 0.0000 0.0000 90.00 + 1/2[<0|r|b>* + (<0|rxdel|b>*)*] + Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss) + state XX YY ZZ R(length) + 1 0.0000 0.0000 0.0000 0.0000 + 2 0.0000 0.0000 0.0000 0.0000 + 3 -349.7087 349.7081 0.0000 -0.0002 + 4 349.7081 -349.7087 0.0000 -0.0002 + 5 0.0000 0.0000 0.0000 0.0000 + 6 0.0000 0.0000 0.0000 0.0000 + 7 0.0000 0.0000 0.0000 0.0000 + 8 0.0000 0.0000 0.0000 0.0000 + 9 0.0000 0.0000 0.0000 0.0000 + 10 0.0000 0.0000 0.0000 0.0000 + 1/2[<0|del|b>* + (<0|r|b>*)*] (Au) + state X Y Z Dip. S. Osc.(frdel) + 1 0.0000 0.0000 -0.8363 0.8363 0.5575 + 2 0.0000 0.0000 0.0000 0.0000 0.0000 + 3 -0.4138 -0.5006 0.0000 0.9144 0.6096 + 4 -0.5006 -0.4138 0.0000 0.9144 0.6096 + 5 0.0000 0.0000 -0.1320 0.1320 0.0880 + 6 0.0000 0.0000 0.0000 0.0000 0.0000 + 7 0.0000 0.0000 0.0000 0.0000 0.0000 + 8 0.0000 0.0000 0.0000 0.0000 0.0000 + 9 0.0000 0.0000 -0.0053 0.0053 0.0035 + 10 0.0000 0.0000 0.0000 0.0000 0.0000 + + Excitation energies and oscillator strengths: + + Excited state symmetry could not be determined. + Excited State 1: Singlet-?Sym 10.1237 eV 122.47 nm f=0.7524 =0.000 + 1 -> 2 0.70680 + + Excited state symmetry could not be determined. + Excited State 2: Singlet-?Sym 13.8623 eV 89.44 nm f=0.0000 =0.000 + 1 -> 3 0.70690 + + Excited state symmetry could not be determined. + Excited State 3: Singlet-?Sym 17.4851 eV 70.91 nm f=0.7797 =0.000 + 1 -> 5 0.24744 + 1 -> 6 0.66232 + + Excited state symmetry could not be determined. + Excited State 4: Singlet-?Sym 17.4851 eV 70.91 nm f=0.7797 =0.000 + 1 -> 5 0.66232 + 1 -> 6 -0.24744 + + Excited state symmetry could not be determined. + Excited State 5: Singlet-?Sym 17.6138 eV 70.39 nm f=0.1447 =0.000 + 1 -> 4 0.70662 + + Excited state symmetry could not be determined. + Excited State 6: Singlet-?Sym 23.2795 eV 53.26 nm f=0.0000 =0.000 + 1 -> 7 0.70541 + + Excited state symmetry could not be determined. + Excited State 7: Singlet-?Sym 23.9261 eV 51.82 nm f=0.0000 =0.000 + 1 -> 8 0.68298 + 1 -> 9 0.18180 + + Excited state symmetry could not be determined. + Excited State 8: Singlet-?Sym 23.9261 eV 51.82 nm f=0.0000 =0.000 + 1 -> 8 -0.18180 + 1 -> 9 0.68298 + + Excited state symmetry could not be determined. + Excited State 9: Singlet-?Sym 32.5069 eV 38.14 nm f=0.0022 =0.000 + 1 -> 10 0.70582 + + Excited state symmetry could not be determined. + Excited State 10: Singlet-?Sym 35.3106 eV 35.11 nm f=0.0000 =0.000 + 1 -> 11 0.70537 + This state for optimization and/or second-order correction. + Total Energy, E(CIS) = 0.224282047259 + Copying the excited state density for this state as the 1-particle RhoCI density. + SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 10 LETran= 190. + Leave Link 914 at Fri Dec 4 12:26:24 2020, MaxMem= 33554432 cpu: 0.6 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) + Windowed orbitals will be sorted by symmetry type. + Range of M.O.s used for correlation: 1 70 + NBasis= 70 NAE= 1 NBE= 1 NFC= 0 NFV= 0 + NROrb= 70 NOA= 1 NOB= 1 NVA= 69 NVB= 69 + + **** Warning!!: The largest alpha MO coefficient is 0.20791986D+02 + + Leave Link 801 at Fri Dec 4 12:26:24 2020, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe) + Closed-shell transformation, MDV= 33554432 ITran=4 ISComp=1. + Semi-Direct transformation. + ModeAB= 2 MOrb= 1 LenV= 33275795 + LASXX= 166635 LTotXX= 166635 LenRXX= 166635 + LTotAB= 173881 MaxLAS= 173950 LenRXY= 173950 + NonZer= 333270 LenScr= 917504 LnRSAI= 0 + LnScr1= 0 LExtra= 0 Total= 1258089 + MaxDsk= -1 SrtSym= F ITran= 4 + DoSDTr: NPSUse= 1 + JobTyp=0 Pass 1: I= 1 to 1. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Complete sort for second half transformation. + Second half transformation complete. + Spin components of T(2) and E(2): + alpha-alpha T2 = 0.0000000000D+00 E2= 0.0000000000D+00 + alpha-beta T2 = 0.1722249870D-01 E2= -0.3609773943D-01 + beta-beta T2 = 0.0000000000D+00 E2= 0.0000000000D+00 + ANorm= 0.1008574488D+01 + E2 = -0.3609773943D-01 EUMP2 = -0.11094561297352D+01 + Leave Link 804 at Fri Dec 4 12:26:24 2020, MaxMem= 33554432 cpu: 0.3 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe) + CIDS: MDV= 33554432. + IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0 + Using DD3R+UMP44R for 1st iteration, S=T. + Using DD4RQ for 2nd and later iterations. + Keep R2 and R3 ints in memory in canonical form, NReq=8119048. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 2485 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Coupled Cluster theory with single and double substitutions + =========================================================== + Iterations= 50 Convergence= 0.100D-07 + Iteration Nr. 1 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + MP4(R+Q)= 0.62169327D-03 + Maximum subspace dimension= 5 + Norm of the A-vectors is 4.4565643D-02 conv= 1.00D-06. + RLE energy= -0.0443122657 + E3= -0.73214021D-02 EUMP3= -0.11167775319D+01 + E4(DQ)= -0.27466642D-02 UMP4(DQ)= -0.11195241961D+01 + E4(SDQ)= -0.30435070D-02 UMP4(SDQ)= -0.11198210389D+01 + VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: + DE(Corr)= -0.42789474E-01 E(Corr)= -1.1161478644 + NORM(A)= 0.10157838D+01 + Iteration Nr. 2 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Norm of the A-vectors is 1.6839050D-02 conv= 1.00D-06. + RLE energy= -0.0484103956 + DE(Corr)= -0.46672006E-01 E(CORR)= -1.1200303960 Delta=-3.88D-03 + NORM(A)= 0.10204117D+01 + Iteration Nr. 3 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Norm of the A-vectors is 3.2957126D-03 conv= 1.00D-06. + RLE energy= -0.0485568081 + DE(Corr)= -0.48362085E-01 E(CORR)= -1.1217204754 Delta=-1.69D-03 + NORM(A)= 0.10210182D+01 + Iteration Nr. 4 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Norm of the A-vectors is 5.3746038D-04 conv= 1.00D-06. + RLE energy= -0.0486119694 + DE(Corr)= -0.48582590E-01 E(CORR)= -1.1219409803 Delta=-2.21D-04 + NORM(A)= 0.10211219D+01 + Iteration Nr. 5 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Norm of the A-vectors is 6.0565332D-05 conv= 1.00D-06. + RLE energy= -0.0486064079 + DE(Corr)= -0.48608248E-01 E(CORR)= -1.1219666382 Delta=-2.57D-05 + NORM(A)= 0.10211179D+01 + Iteration Nr. 6 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Norm of the A-vectors is 7.9013779D-06 conv= 1.00D-06. + RLE energy= -0.0486064997 + DE(Corr)= -0.48606484E-01 E(CORR)= -1.1219648743 Delta= 1.76D-06 + NORM(A)= 0.10211181D+01 + Iteration Nr. 7 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Norm of the A-vectors is 1.0248482D-06 conv= 1.00D-06. + RLE energy= -0.0486065149 + DE(Corr)= -0.48606491E-01 E(CORR)= -1.1219648810 Delta=-6.67D-09 + NORM(A)= 0.10211181D+01 + Iteration Nr. 8 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Norm of the A-vectors is 2.0533249D-07 conv= 1.00D-06. + RLE energy= -0.0486065078 + DE(Corr)= -0.48606508E-01 E(CORR)= -1.1219648982 Delta=-1.72D-08 + NORM(A)= 0.10211181D+01 + Iteration Nr. 9 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Norm of the A-vectors is 4.7318064D-08 conv= 1.00D-06. + RLE energy= -0.0486065032 + DE(Corr)= -0.48606505E-01 E(CORR)= -1.1219648954 Delta= 2.80D-09 + NORM(A)= 0.10211181D+01 + CI/CC converged in 9 iterations to DelEn= 2.80D-09 Conv= 1.00D-08 ErrA1= 4.73D-08 Conv= 1.00D-06 + Dominant configurations: + *********************** + Spin Case I J A B Value + ABAB 1 1 2 2 -0.109934D+00 + Largest amplitude= 1.10D-01 + + Z-AMPLITUDE ITERATIONS + + + ====================================== + + EOM-CCSD + + ====================================== + + Processing Closed Shell Singlets + + ***************************************************** + Starting Irrep 1 + Dimension of the space: + Singles AA= 69, Singles BB= 69, Doubles AA= 0, + Doubles AB= 4761, Doubles BB= 0, Total= 4830 + EnOnly = T DoTwo = F, DoSame = F, DoRgt = T, DoLft = F, DoTrip = F, + MSek = 10, InMSek = 10, MConv = 10, MaxMI = 200, Conv = 1.00D-05 + + Right Eigenvector. + + Vector Nr. 1 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 2 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 3 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 4 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 5 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 6 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 7 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 8 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 9 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 10 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 10, NOld= 0, NNew= 10 + Right eigenvalues (eV) at iteration 1 + Root 1 = 11.432511544123 + Root 2 = 15.108869063035 + Root 3 = 18.748502048361 + Root 4 = 18.748502048361 + Root 5 = 18.956291426935 + Root 6 = 24.579194757921 + Root 7 = 25.208656761928 + Root 8 = 25.208656761928 + Root 9 = 33.800965595917 + Root 10 = 36.604583996791 + Right complex eigenvalues found among the MSek states: 4 + Norms of the Right Residuals + Root I= 1 Norm= 3.98D-01 Max= 1.07D-01 + Root I= 2 Norm= 3.38D-01 Max= 1.38D-01 + Root I= 3 Norm= 3.75D-01 Max= 8.04D-02 + Root I= 4 Norm= 3.75D-01 Max= 9.51D-02 + Root I= 5 Norm= 4.78D-01 Max= 9.09D-02 + Root I= 6 Norm= 3.83D-01 Max= 1.14D-01 + Root I= 7 Norm= 3.52D-01 Max= 8.62D-02 + Root I= 8 Norm= 3.52D-01 Max= 7.81D-02 + Root I= 9 Norm= 3.59D-01 Max= 8.47D-02 + Root I= 10 Norm= 4.62D-01 Max= 8.31D-02 + Root I= 11 Norm= 7.99D-01 Max= 5.59D-01 + Root I= 12 Norm= 7.99D-01 Max= 6.61D-01 + Root I= 13 Norm= 9.96D-01 Max= 8.32D-01 + Root I= 14 Norm= 9.96D-01 Max= 8.84D-01 + New vectors created: 14 + + Right Eigenvector. + + Vector Nr. 11 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 12 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 13 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 14 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 15 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 16 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 17 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 18 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 19 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 20 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 21 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 22 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 23 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 24 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 24, NOld= 10, NNew= 14 + Right eigenvalues (eV) at iteration 2 + Root 1 = 10.345421220867 + Root 2 = 14.075314221004 + Root 3 = 17.660701361999 + Root 4 = 17.660701361999 + Root 5 = 17.693468949276 + Root 6 = 21.011109124297 + Root 7 = 22.954316081229 + Root 8 = 22.954316081229 + Root 9 = 28.961763897685 + Root 10 = 30.266148498624 + Right complex eigenvalues found among the MSek states: 4 + Norms of the Right Residuals + Root I= 1 Norm= 1.12D-01 Max= 2.36D-02 + Root I= 2 Norm= 1.51D-01 Max= 2.56D-02 + Root I= 3 Norm= 9.96D-02 Max= 2.50D-02 + Root I= 4 Norm= 9.96D-02 Max= 2.94D-02 + Root I= 5 Norm= 1.67D-01 Max= 2.44D-02 + Root I= 6 Norm= 4.66D-01 Max= 1.12D-01 + Root I= 7 Norm= 1.85D-01 Max= 1.04D-01 + Root I= 8 Norm= 1.85D-01 Max= 9.81D-02 + Root I= 9 Norm= 4.96D-01 Max= 1.20D-01 + Root I= 10 Norm= 8.19D-01 Max= 1.94D-01 + Root I= 11 Norm= 7.71D-01 Max= 7.39D-01 + Root I= 12 Norm= 7.71D-01 Max= 5.33D-01 + Root I= 13 Norm= 9.30D-01 Max= 7.43D-01 + Root I= 14 Norm= 9.30D-01 Max= 6.51D-01 + New vectors created: 14 + + Right Eigenvector. + + Vector Nr. 25 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 26 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 27 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 28 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 29 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 30 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 31 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 32 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 33 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 34 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 35 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 36 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 37 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 38 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 38, NOld= 24, NNew= 14 + Right eigenvalues (eV) at iteration 3 + Root 1 = 10.296677607560 + Root 2 = 13.968054963637 + Root 3 = 17.530800136834 + Root 4 = 17.607784409130 + Root 5 = 17.607784409130 + Root 6 = 17.805784085166 + Root 7 = 22.391507943081 + Root 8 = 22.391507943081 + Root 9 = 24.290397560245 + Root 10 = 24.461707428128 + Right complex eigenvalues found among the MSek states: 4 + Norms of the Right Residuals + Root I= 1 Norm= 1.87D-02 Max= 3.08D-03 + Root I= 2 Norm= 4.30D-02 Max= 7.68D-03 + Root I= 3 Norm= 6.13D-02 Max= 9.03D-03 + Root I= 4 Norm= 1.67D-02 Max= 4.93D-03 + Root I= 5 Norm= 1.67D-02 Max= 4.74D-03 + Root I= 6 Norm= 1.76D-01 Max= 3.20D-02 + Root I= 7 Norm= 7.10D-02 Max= 1.97D-02 + Root I= 8 Norm= 7.10D-02 Max= 2.55D-02 + Root I= 9 Norm= 2.22D-01 Max= 2.83D-02 + Root I= 10 Norm= 1.99D-01 Max= 4.93D-02 + Root I= 11 Norm= 6.51D-01 Max= 5.03D-01 + Root I= 12 Norm= 6.51D-01 Max= 5.34D-01 + Root I= 13 Norm= 9.98D-01 Max= 5.36D-01 + Root I= 14 Norm= 9.98D-01 Max= 6.85D-01 + New vectors created: 14 + + Right Eigenvector. + + Vector Nr. 39 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 40 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 41 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 42 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 43 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 44 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 45 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 46 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 47 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 48 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 49 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 50 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 51 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 52 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 52, NOld= 38, NNew= 14 + Right eigenvalues (eV) at iteration 4 + Root 1 = 10.295847781238 + Root 2 = 13.962411123315 + Root 3 = 17.520807699551 + Root 4 = 17.564467732765 + Root 5 = 17.607277713087 + Root 6 = 17.607277713087 + Root 7 = 22.366395672178 + Root 8 = 22.366395672178 + Root 9 = 23.875657426220 + Root 10 = 24.148429156840 + Right complex eigenvalues found among the MSek states: 4 + Norms of the Right Residuals + Root I= 1 Norm= 2.93D-03 Max= 4.35D-04 + Root I= 2 Norm= 7.99D-03 Max= 1.46D-03 + Root I= 3 Norm= 1.20D-02 Max= 2.00D-03 + Root I= 4 Norm= 3.62D-02 Max= 6.15D-03 + Root I= 5 Norm= 2.83D-03 Max= 4.73D-04 + Root I= 6 Norm= 2.83D-03 Max= 4.53D-04 + Root I= 7 Norm= 1.35D-02 Max= 4.44D-03 + Root I= 8 Norm= 1.35D-02 Max= 3.90D-03 + Root I= 9 Norm= 5.16D-02 Max= 7.68D-03 + Root I= 10 Norm= 6.16D-02 Max= 1.33D-02 + Root I= 11 Norm= 6.61D-01 Max= 5.69D-01 + Root I= 12 Norm= 6.61D-01 Max= 4.78D-01 + Root I= 13 Norm= 8.98D-01 Max= 6.06D-01 + Root I= 14 Norm= 8.98D-01 Max= 5.90D-01 + New vectors created: 14 + + Right Eigenvector. + + Vector Nr. 53 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 54 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 55 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 56 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 57 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 58 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 59 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 60 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 61 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 62 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 63 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 64 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 65 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 66 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 66, NOld= 52, NNew= 14 + Right eigenvalues (eV) at iteration 5 + Root 1 = 10.295796263769 + Root 2 = 13.962253115543 + Root 3 = 17.519809580415 + Root 4 = 17.553523500693 + Root 5 = 17.607244367730 + Root 6 = 17.607244367730 + Root 7 = 22.363600946413 + Root 8 = 22.363600946413 + Root 9 = 23.845955370895 + Root 10 = 24.127731241910 + Right complex eigenvalues found among the MSek states: 4 + Norms of the Right Residuals + Root I= 1 Norm= 3.96D-04 Max= 5.96D-05 + Root I= 2 Norm= 1.36D-03 Max= 2.20D-04 + Root I= 3 Norm= 1.92D-03 Max= 4.61D-04 + Root I= 4 Norm= 6.15D-03 Max= 9.46D-04 + Root I= 5 Norm= 3.65D-04 Max= 8.25D-05 + Root I= 6 Norm= 3.65D-04 Max= 7.13D-05 + Root I= 7 Norm= 3.34D-03 Max= 8.69D-04 + Root I= 8 Norm= 3.34D-03 Max= 6.66D-04 + Root I= 9 Norm= 9.54D-03 Max= 2.20D-03 + Root I= 10 Norm= 1.09D-02 Max= 1.88D-03 + Root I= 11 Norm= 6.56D-01 Max= 5.66D-01 + Root I= 12 Norm= 6.56D-01 Max= 6.09D-01 + Root I= 13 Norm= 9.55D-01 Max= 6.56D-01 + Root I= 14 Norm= 9.55D-01 Max= 5.20D-01 + New vectors created: 14 + + Right Eigenvector. + + Vector Nr. 67 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 68 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 69 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 70 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 71 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 72 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 73 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 74 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 75 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 76 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 77 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 78 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 79 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 80 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 80, NOld= 66, NNew= 14 + Right eigenvalues (eV) at iteration 6 + Root 1 = 10.295795914142 + Root 2 = 13.962314464005 + Root 3 = 17.519893348064 + Root 4 = 17.553840282107 + Root 5 = 17.607250372165 + Root 6 = 17.607250372165 + Root 7 = 22.363184656100 + Root 8 = 22.363184656100 + Root 9 = 23.844473966724 + Root 10 = 24.127036374444 + Right complex eigenvalues found among the MSek states: 4 + Norms of the Right Residuals + Root I= 1 Norm= 4.66D-05 Max= 5.96D-06 + Root I= 2 Norm= 2.60D-04 Max= 3.62D-05 + Root I= 3 Norm= 3.08D-04 Max= 4.55D-05 + Root I= 4 Norm= 1.28D-03 Max= 1.78D-04 + Root I= 5 Norm= 6.18D-05 Max= 2.07D-05 + Root I= 6 Norm= 6.18D-05 Max= 1.63D-05 + Root I= 7 Norm= 5.85D-04 Max= 8.02D-05 + Root I= 8 Norm= 5.85D-04 Max= 7.99D-05 + Root I= 9 Norm= 1.86D-03 Max= 3.01D-04 + Root I= 10 Norm= 2.03D-03 Max= 3.23D-04 + Root I= 11 Norm= 6.95D-01 Max= 4.95D-01 + Root I= 12 Norm= 6.95D-01 Max= 6.32D-01 + Root I= 13 Norm= 8.64D-01 Max= 5.88D-01 + Root I= 14 Norm= 8.64D-01 Max= 5.38D-01 + New vectors created: 14 + + Right Eigenvector. + + Vector Nr. 81 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 82 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 83 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 84 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 85 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 86 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 87 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 88 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 89 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 90 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 91 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 92 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 93 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 94 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 94, NOld= 80, NNew= 14 + Right eigenvalues (eV) at iteration 7 + Root 1 = 10.295795191367 + Root 2 = 13.962315330930 + Root 3 = 17.519890522696 + Root 4 = 17.553930388870 + Root 5 = 17.607247882763 + Root 6 = 17.607247882763 + Root 7 = 22.363205588458 + Root 8 = 22.363205588458 + Root 9 = 23.843727865361 + Root 10 = 24.127091522074 + Right complex eigenvalues found among the MSek states: 2 + Norms of the Right Residuals + Root I= 1 Norm= 5.97D-06 Max= 1.01D-06 + Root I= 2 Norm= 3.80D-05 Max= 4.54D-06 + Root I= 3 Norm= 3.38D-05 Max= 5.68D-06 + Root I= 4 Norm= 2.13D-04 Max= 2.96D-05 + Root I= 5 Norm= 1.04D-05 Max= 2.25D-06 + Root I= 6 Norm= 1.04D-05 Max= 2.16D-06 + Root I= 7 Norm= 6.12D-05 Max= 1.40D-05 + Root I= 8 Norm= 6.12D-05 Max= 1.62D-05 + Root I= 9 Norm= 3.50D-04 Max= 5.92D-05 + Root I= 10 Norm= 5.67D-04 Max= 9.66D-05 + Root I= 11 Norm= 9.62D-01 Max= 6.61D-01 + Root I= 12 Norm= 9.62D-01 Max= 5.05D-01 + New vectors created: 11 + + Right Eigenvector. + + Vector Nr. 95 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 96 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 97 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 98 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 99 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 100 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 101 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 102 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 103 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 104 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 105 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 105, NOld= 94, NNew= 11 + Right eigenvalues (eV) at iteration 8 + Root 1 = 10.295795133933 + Root 2 = 13.962316640819 + Root 3 = 17.519890540358 + Root 4 = 17.553950415922 + Root 5 = 17.607247395974 + Root 6 = 17.607247395974 + Root 7 = 22.363204091045 + Root 8 = 22.363204091045 + Root 9 = 23.843646795602 + Root 10 = 24.127100348978 + Norms of the Right Residuals + Root I= 1 Norm= 4.75D-06 Max= 5.93D-07 + Root I= 2 Norm= 4.53D-06 Max= 5.78D-07 + Root I= 3 Norm= 3.48D-06 Max= 5.25D-07 + Root I= 4 Norm= 2.55D-05 Max= 4.06D-06 + Root I= 5 Norm= 2.01D-06 Max= 3.39D-07 + Root I= 6 Norm= 2.03D-06 Max= 3.15D-07 + Root I= 7 Norm= 6.70D-06 Max= 1.22D-06 + Root I= 8 Norm= 6.71D-06 Max= 1.29D-06 + Root I= 9 Norm= 5.09D-05 Max= 7.07D-06 + Root I= 10 Norm= 7.64D-05 Max= 1.75D-05 + New vectors created: 7 + + Right Eigenvector. + + Vector Nr. 106 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 107 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 108 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 109 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 110 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 111 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 112 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 112, NOld= 105, NNew= 7 + Right eigenvalues (eV) at iteration 9 + Root 1 = 10.295795099009 + Root 2 = 13.962316815801 + Root 3 = 17.519890252625 + Root 4 = 17.553951638265 + Root 5 = 17.607247312045 + Root 6 = 17.607247312193 + Root 7 = 22.363204151743 + Root 8 = 22.363204151743 + Root 9 = 23.843632282366 + Root 10 = 24.127101652686 + Norms of the Right Residuals + Root I= 1 Norm= 4.74D-06 Max= 5.90D-07 + Root I= 2 Norm= 1.55D-06 Max= 2.30D-07 + Root I= 3 Norm= 2.26D-06 Max= 3.98D-07 + Root I= 4 Norm= 2.86D-06 Max= 6.50D-07 + Root I= 5 Norm= 5.48D-07 Max= 8.58D-08 + Root I= 6 Norm= 5.45D-07 Max= 9.11D-08 + Root I= 7 Norm= 1.03D-06 Max= 1.53D-07 + Root I= 8 Norm= 1.03D-06 Max= 1.50D-07 + Root I= 9 Norm= 9.20D-06 Max= 1.50D-06 + Root I= 10 Norm= 1.36D-05 Max= 3.55D-06 + New vectors created: 6 + + Right Eigenvector. + + Vector Nr. 113 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 114 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 115 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 116 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 117 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 118 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 118, NOld= 112, NNew= 6 + Right eigenvalues (eV) at iteration 10 + Root 1 = 10.295795073458 + Root 2 = 13.962316810435 + Root 3 = 17.519890219339 + Root 4 = 17.553951643332 + Root 5 = 17.607247304044 + Root 6 = 17.607247306095 + Root 7 = 22.363204243911 + Root 8 = 22.363204244425 + Root 9 = 23.843631290529 + Root 10 = 24.127101671500 + Norms of the Right Residuals + Root I= 1 Norm= 4.68D-06 Max= 5.78D-07 + Root I= 2 Norm= 1.53D-06 Max= 2.40D-07 + Root I= 3 Norm= 2.24D-06 Max= 3.75D-07 + Root I= 4 Norm= 2.81D-06 Max= 5.95D-07 + Root I= 5 Norm= 9.52D-08 Max= 1.57D-08 + Root I= 6 Norm= 2.28D-07 Max= 3.26D-08 + Root I= 7 Norm= 3.17D-07 Max= 3.84D-08 + Root I= 8 Norm= 3.11D-07 Max= 4.01D-08 + Root I= 9 Norm= 1.44D-06 Max= 2.08D-07 + Root I= 10 Norm= 2.29D-06 Max= 6.97D-07 + New vectors created: 4 + + Right Eigenvector. + + Vector Nr. 119 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 120 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 121 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 122 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 122, NOld= 118, NNew= 4 + Right eigenvalues (eV) at iteration 11 + Root 1 = 10.295795073458 + Root 2 = 13.962316810436 + Root 3 = 17.519890219339 + Root 4 = 17.553951643332 + Root 5 = 17.607247304223 + Root 6 = 17.607247304513 + Root 7 = 22.363204249991 + Root 8 = 22.363204251721 + Root 9 = 23.843631290530 + Root 10 = 24.127101671501 + Norms of the Right Residuals + Root I= 1 Norm= 4.68D-06 Max= 5.78D-07 + Root I= 2 Norm= 1.53D-06 Max= 2.40D-07 + Root I= 3 Norm= 2.24D-06 Max= 3.75D-07 + Root I= 4 Norm= 2.81D-06 Max= 5.95D-07 + Root I= 5 Norm= 2.02D-07 Max= 3.71D-08 + Root I= 6 Norm= 1.31D-07 Max= 1.90D-08 + Root I= 7 Norm= 2.23D-07 Max= 2.92D-08 + Root I= 8 Norm= 1.62D-07 Max= 2.27D-08 + Root I= 9 Norm= 1.44D-06 Max= 2.08D-07 + Root I= 10 Norm= 2.29D-06 Max= 6.97D-07 + New vectors created: 3 + + Right Eigenvector. + + Vector Nr. 123 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 124 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 125 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 125, NOld= 122, NNew= 3 + Right eigenvalues (eV) at iteration 12 + Root 1 = 10.295795073458 + Root 2 = 13.962316810435 + Root 3 = 17.519890219339 + Root 4 = 17.553951643332 + Root 5 = 17.607247304302 + Root 6 = 17.607247304443 + Root 7 = 22.363204250773 + Root 8 = 22.363204252152 + Root 9 = 23.843631290530 + Root 10 = 24.127101671500 + Norms of the Right Residuals + Root I= 1 Norm= 4.68D-06 Max= 5.78D-07 + Root I= 2 Norm= 1.53D-06 Max= 2.40D-07 + Root I= 3 Norm= 2.24D-06 Max= 3.75D-07 + Root I= 4 Norm= 2.81D-06 Max= 5.95D-07 + Root I= 5 Norm= 2.11D-07 Max= 3.87D-08 + Root I= 6 Norm= 1.76D-07 Max= 2.99D-08 + Root I= 7 Norm= 1.87D-07 Max= 2.64D-08 + Root I= 8 Norm= 1.53D-07 Max= 2.40D-08 + Root I= 9 Norm= 1.44D-06 Max= 2.08D-07 + Root I= 10 Norm= 2.29D-06 Max= 6.97D-07 + New vectors created: 3 + + Right Eigenvector. + + Vector Nr. 126 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 127 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 128 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 128, NOld= 125, NNew= 3 + Right eigenvalues (eV) at iteration 13 + Root 1 = 10.295795073458 + Root 2 = 13.962316810436 + Root 3 = 17.519890219339 + Root 4 = 17.553951643332 + Root 5 = 17.607247303925 + Root 6 = 17.607247304252 + Root 7 = 22.363204250856 + Root 8 = 22.363204252156 + Root 9 = 23.843631290530 + Root 10 = 24.127101671500 + Norms of the Right Residuals + Root I= 1 Norm= 4.68D-06 Max= 5.78D-07 + Root I= 2 Norm= 1.53D-06 Max= 2.40D-07 + Root I= 3 Norm= 2.24D-06 Max= 3.75D-07 + Root I= 4 Norm= 2.81D-06 Max= 5.95D-07 + Root I= 5 Norm= 1.12D-07 Max= 2.37D-08 + Root I= 6 Norm= 9.70D-08 Max= 1.67D-08 + Root I= 7 Norm= 1.81D-07 Max= 2.63D-08 + Root I= 8 Norm= 1.53D-07 Max= 2.42D-08 + Root I= 9 Norm= 1.44D-06 Max= 2.08D-07 + Root I= 10 Norm= 2.29D-06 Max= 6.97D-07 + New vectors created: 0 + Final Eigenvalues for Irrep 1: + Root Hartree eV nm + 1 0.378363523379 10.295795073458 120.422159393617 + 2 0.513105723767 13.962316810436 88.799150760805 + 3 0.643844146596 17.519890219339 70.767673763814 + 4 0.645095880949 17.553951643332 70.630357233038 + 5 0.647054460523 17.607247303925 70.416565066569 + 6 0.647054460535 17.607247304252 70.416565065261 + 7 0.821832669941 22.363204250856 55.441155100685 + 8 0.821832669989 22.363204252156 55.441155097462 + 9 0.876237364949 23.843631290530 51.998869648368 + 10 0.886654710220 24.127101671500 51.387932636954 + + ============================================== + + EOM-CCSD transition properties + + ============================================== + + Excitation energies and oscillator strengths: + + ---------------------------------------------- + Excited State 1: Singlet-A 10.2958 eV 120.42 nm f=? + Right Eigenvector + Alpha Singles Amplitudes + I SymI A SymA Value + 1 1 2 1 -0.693209 + Beta Singles Amplitudes + I SymI A SymA Value + 1 1 2 1 -0.693209 + + ---------------------------------------------- + Excited State 2: Singlet-A 13.9623 eV 88.80 nm f=? + Right Eigenvector + Alpha Singles Amplitudes + I SymI A SymA Value + 1 1 3 1 0.683960 + Beta Singles Amplitudes + I SymI A SymA Value + 1 1 3 1 0.683960 + Alpha-Beta Doubles Amplitudes + I SymI J SymJ A SymA B SymB Value + 1 1 1 1 3 1 3 1 0.159555 + + ---------------------------------------------- + Excited State 3: Singlet-A 17.5199 eV 70.77 nm f=? + Right Eigenvector + Alpha Singles Amplitudes + I SymI A SymA Value + 1 1 4 1 0.671285 + Beta Singles Amplitudes + I SymI A SymA Value + 1 1 4 1 0.671285 + Alpha-Beta Doubles Amplitudes + I SymI J SymJ A SymA B SymB Value + 1 1 1 1 2 1 3 1 0.184463 + 1 1 1 1 3 1 2 1 0.184463 + + ---------------------------------------------- + Excited State 4: Singlet-A 17.5540 eV 70.63 nm f=? + Right Eigenvector + Alpha Singles Amplitudes + I SymI A SymA Value + 1 1 7 1 -0.235525 + Beta Singles Amplitudes + I SymI A SymA Value + 1 1 7 1 -0.235525 + Alpha-Beta Doubles Amplitudes + I SymI J SymJ A SymA B SymB Value + 1 1 1 1 2 1 2 1 0.811008 + 1 1 1 1 2 1 4 1 -0.308549 + 1 1 1 1 4 1 2 1 -0.308549 + + ---------------------------------------------- + Excited State 5: Singlet-A 17.6072 eV 70.42 nm f=? + Right Eigenvector + Alpha Singles Amplitudes + I SymI A SymA Value + 1 1 5 1 0.178808 + 1 1 6 1 -0.669151 + Beta Singles Amplitudes + I SymI A SymA Value + 1 1 5 1 0.178808 + 1 1 6 1 -0.669151 + + ---------------------------------------------- + Excited State 6: Singlet-A 17.6072 eV 70.42 nm f=? + Right Eigenvector + Alpha Singles Amplitudes + I SymI A SymA Value + 1 1 5 1 -0.670208 + 1 1 6 1 0.174801 + Beta Singles Amplitudes + I SymI A SymA Value + 1 1 5 1 -0.670208 + 1 1 6 1 0.174801 + + ---------------------------------------------- + Excited State 7: Singlet-A 22.3632 eV 55.44 nm f=? + Right Eigenvector + Alpha Singles Amplitudes + I SymI A SymA Value + 1 1 8 1 0.434732 + 1 1 9 1 0.361849 + Beta Singles Amplitudes + I SymI A SymA Value + 1 1 8 1 0.434732 + 1 1 9 1 0.361849 + Alpha-Beta Doubles Amplitudes + I SymI J SymJ A SymA B SymB Value + 1 1 1 1 2 1 5 1 -0.106236 + 1 1 1 1 2 1 6 1 -0.352786 + 1 1 1 1 4 1 6 1 0.179038 + 1 1 1 1 5 1 2 1 -0.106236 + 1 1 1 1 6 1 2 1 -0.352786 + 1 1 1 1 6 1 4 1 0.179038 + + ---------------------------------------------- + Excited State 8: Singlet-A 22.3632 eV 55.44 nm f=? + Right Eigenvector + Alpha Singles Amplitudes + I SymI A SymA Value + 1 1 8 1 0.503688 + 1 1 9 1 -0.257343 + Beta Singles Amplitudes + I SymI A SymA Value + 1 1 8 1 0.503688 + 1 1 9 1 -0.257343 + Alpha-Beta Doubles Amplitudes + I SymI J SymJ A SymA B SymB Value + 1 1 1 1 2 1 5 1 -0.366135 + 1 1 1 1 4 1 5 1 0.185812 + 1 1 1 1 5 1 2 1 -0.366135 + 1 1 1 1 5 1 4 1 0.185812 + + ---------------------------------------------- + Excited State 9: Singlet-A 23.8436 eV 52.00 nm f=? + Right Eigenvector + Alpha Singles Amplitudes + I SymI A SymA Value + 1 1 4 1 -0.180857 + Beta Singles Amplitudes + I SymI A SymA Value + 1 1 4 1 -0.180857 + Alpha-Beta Doubles Amplitudes + I SymI J SymJ A SymA B SymB Value + 1 1 1 1 2 1 3 1 0.556787 + 1 1 1 1 3 1 2 1 0.556787 + 1 1 1 1 3 1 4 1 -0.350000 + 1 1 1 1 4 1 3 1 -0.350000 + + ---------------------------------------------- + Excited State 10: Singlet-A 24.1271 eV 51.39 nm f=? + Right Eigenvector + Alpha Singles Amplitudes + I SymI A SymA Value + 1 1 7 1 -0.629619 + Beta Singles Amplitudes + I SymI A SymA Value + 1 1 7 1 -0.629619 + Alpha-Beta Doubles Amplitudes + I SymI J SymJ A SymA B SymB Value + 1 1 1 1 2 1 2 1 -0.374194 + 1 1 1 1 4 1 4 1 0.132584 + Total Energy, E(EOM-CCSD) = -0.235310185162 + SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=2 NState= 10 LETran= 350. + Discarding MO integrals. + Leave Link 913 at Fri Dec 4 12:27:11 2020, MaxMem= 33554432 cpu: 8.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l108.exe) + Variable Step Value + -------- ---- ----------- + 1 14 2.267671 + Leave Link 108 at Fri Dec 4 12:27:11 2020, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe) + --------------------------------------------------------------------------------------------------- + Z-MATRIX (ANGSTROMS AND DEGREES) + CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J + --------------------------------------------------------------------------------------------------- + 1 1 H + 2 2 H 1 1.200000( 1) + --------------------------------------------------------------------------------------------------- + Z-Matrix orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 0.000000 0.000000 1.200000 + --------------------------------------------------------------------- + Symmetry turned off by external request. + Stoichiometry H2 + Framework group D*H[C*(H.H)] + Deg. of freedom 1 + Full point group D*H NOp 8 + Rotational constants (GHZ): 0.0000000 696.4654171 696.4654171 + Leave Link 202 at Fri Dec 4 12:27:11 2020, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) + Standard basis: CC-pVQZ (6D, 10F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + 70 basis functions, 74 primitive gaussians, 70 cartesian basis functions + 1 alpha electrons 1 beta electrons + nuclear repulsion energy 0.4409810072 Hartrees. + IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 + IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 + NAtoms= 2 NActive= 2 NUniq= 2 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 1 integral format. + Two-electron integral symmetry is turned off. + Leave Link 301 at Fri Dec 4 12:27:11 2020, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + NBasis= 70 RedAO= T EigKep= 4.20D-04 NBF= 70 + NBsUse= 70 1.00D-06 EigRej= -1.00D+00 NBFU= 70 + Leave Link 302 at Fri Dec 4 12:27:12 2020, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l308.exe) + Leave Link 308 at Fri Dec 4 12:27:12 2020, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Fri Dec 4 12:27:12 2020, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) + Initial guess from the checkpoint file: "./Gau-33080.chk" + B after Tr= 0.000000 0.000000 0.047243 + Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. + Guess basis will be translated and rotated to current coordinates. + JPrj=2 DoOrth=T DoCkMO=T. + Generating alternative initial guess. + ExpMin= 8.99D-02 ExpMax= 8.26D+01 ExpMxC= 8.26D+01 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 + Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Harris En= -1.12218377231149 + Leave Link 401 at Fri Dec 4 12:27:12 2020, MaxMem= 33554432 cpu: 0.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe) + Closed shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + Two-electron integral symmetry not used. + Keep R1 ints in memory in canonical form, NReq=5071919. + IVT= 34094 IEndB= 34094 NGot= 33554432 MDV= 30431484 + LenX= 30431484 LenY= 30426143 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 2485 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + + Cycle 1 Pass 1 IDiag 1: + E= -1.06313429950277 + DIIS: error= 3.95D-03 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -1.06313429950277 IErMin= 1 ErrMin= 3.95D-03 + ErrMax= 3.95D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.26D-04 BMatP= 1.26D-04 + IDIUse=3 WtCom= 9.60D-01 WtEn= 3.95D-02 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 2.001 Goal= None Shift= 0.000 + GapD= 2.001 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. + RMSDP=8.49D-05 MaxDP=1.43D-03 OVMax= 7.28D-03 + + Cycle 2 Pass 1 IDiag 1: + E= -1.06327711448249 Delta-E= -0.000142814980 Rises=F Damp=F + DIIS: error= 6.13D-04 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -1.06327711448249 IErMin= 2 ErrMin= 6.13D-04 + ErrMax= 6.13D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.13D-06 BMatP= 1.26D-04 + IDIUse=3 WtCom= 9.94D-01 WtEn= 6.13D-03 + Coeff-Com: -0.120D+00 0.112D+01 + Coeff-En: 0.000D+00 0.100D+01 + Coeff: -0.119D+00 0.112D+01 + Gap= 0.564 Goal= None Shift= 0.000 + RMSDP=2.60D-05 MaxDP=5.03D-04 DE=-1.43D-04 OVMax= 1.64D-03 + + Cycle 3 Pass 1 IDiag 1: + E= -1.06328185763996 Delta-E= -0.000004743157 Rises=F Damp=F + DIIS: error= 4.40D-05 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -1.06328185763996 IErMin= 3 ErrMin= 4.40D-05 + ErrMax= 4.40D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.95D-08 BMatP= 2.13D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.219D-01-0.237D+00 0.121D+01 + Coeff: 0.219D-01-0.237D+00 0.121D+01 + Gap= 0.564 Goal= None Shift= 0.000 + RMSDP=6.13D-06 MaxDP=1.62D-04 DE=-4.74D-06 OVMax= 2.56D-04 + + Cycle 4 Pass 1 IDiag 1: + E= -1.06328194664760 Delta-E= -0.000000089008 Rises=F Damp=F + DIIS: error= 3.96D-06 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -1.06328194664760 IErMin= 4 ErrMin= 3.96D-06 + ErrMax= 3.96D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.66D-10 BMatP= 2.95D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.291D-02 0.345D-01-0.230D+00 0.120D+01 + Coeff: -0.291D-02 0.345D-01-0.230D+00 0.120D+01 + Gap= 0.564 Goal= None Shift= 0.000 + RMSDP=8.83D-07 MaxDP=2.58D-05 DE=-8.90D-08 OVMax= 2.29D-05 + + Cycle 5 Pass 1 IDiag 1: + E= -1.06328194735394 Delta-E= -0.000000000706 Rises=F Damp=F + DIIS: error= 2.27D-07 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -1.06328194735394 IErMin= 5 ErrMin= 2.27D-07 + ErrMax= 2.27D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.41D-13 BMatP= 2.66D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.233D-03-0.291D-02 0.212D-01-0.143D+00 0.112D+01 + Coeff: 0.233D-03-0.291D-02 0.212D-01-0.143D+00 0.112D+01 + Gap= 0.564 Goal= None Shift= 0.000 + RMSDP=5.08D-08 MaxDP=1.49D-06 DE=-7.06D-10 OVMax= 8.49D-07 + + Cycle 6 Pass 1 IDiag 1: + E= -1.06328194735510 Delta-E= -0.000000000001 Rises=F Damp=F + DIIS: error= 6.47D-09 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -1.06328194735510 IErMin= 6 ErrMin= 6.47D-09 + ErrMax= 6.47D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.52D-16 BMatP= 5.41D-13 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.137D-04 0.172D-03-0.130D-02 0.941D-02-0.979D-01 0.109D+01 + Coeff: -0.137D-04 0.172D-03-0.130D-02 0.941D-02-0.979D-01 0.109D+01 + Gap= 0.564 Goal= None Shift= 0.000 + RMSDP=1.38D-09 MaxDP=2.43D-08 DE=-1.16D-12 OVMax= 2.45D-08 + + SCF Done: E(RHF) = -1.06328194736 A.U. after 6 cycles + NFock= 6 Conv=0.14D-08 -V/T= 2.2946 + KE= 8.213271453702D-01 PE=-2.856974170820D+00 EE= 5.313840709360D-01 + Leave Link 502 at Fri Dec 4 12:27:12 2020, MaxMem= 33554432 cpu: 0.3 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) + Range of M.O.s used for correlation: 1 70 + NBasis= 70 NAE= 1 NBE= 1 NFC= 0 NFV= 0 + NROrb= 70 NOA= 1 NOB= 1 NVA= 69 NVB= 69 + + **** Warning!!: The largest alpha MO coefficient is 0.18123761D+02 + + Leave Link 801 at Fri Dec 4 12:27:13 2020, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l914.exe) + RHF ground state + Change in basis so generating new CIS guesses. + MDV= 33554432 DFT=F DoStab=F Mixed=F DoRPA=F DoScal=F NonHer=F + Keep R1, R2, and R3 ints in memory in canonical form, NReq=11207707. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 2485 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Making orbital integer symmetry assigments: + 40 initial guesses have been made. + Convergence on wavefunction: 0.001000000000000 + Davidson Disk Diagonalization: ConvIn= 1.00D-03 SkipCon=T Conv= 1.00D-03. + Max sub-space: 200 roots to seek: 40 dimension of matrix: 138 + Iteration 1 Dimension 40 NMult 0 NNew 40 + CISAX will form 40 AO SS matrices at one time. + NMat= 40 NSing= 40 JSym2X= 0. + New state 4 was old state 5 + New state 5 was old state 4 + Excitation Energies [eV] at current iteration: + Root 1 : 9.809623619637524 + Root 2 : 13.711622959905930 + Root 3 : 17.205874109169870 + Root 4 : 17.281530068271360 + Root 5 : 17.281530068271390 + Root 6 : 22.828239840784960 + Root 7 : 23.545717995137990 + Root 8 : 23.545717995138010 + Root 9 : 32.069372363728230 + Root 10 : 35.319582001825400 + Root 11 : 38.233730494728120 + Root 12 : 49.660050919133440 + Root 13 : 49.660050919133790 + Root 14 : 52.123557917948650 + Root 15 : 54.333416924318480 + Root 16 : 54.333416924318490 + Root 17 : 58.125211269045740 + Root 18 : 58.125211269046210 + Root 19 : 60.266345175135630 + Root 20 : 60.266345175135800 + Root 21 : 65.480236777263340 + Root 22 : 65.480236777263360 + Root 23 : 68.530219678958020 + Root 24 : 80.025959023790830 + Root 25 : 83.059576964028690 + Root 26 : 83.059576964028840 + Root 27 : 86.721826206958940 + Root 28 : 87.531904883317050 + Root 29 : 115.243422213853300 + Root 30 : 120.062697033004200 + Root 31 : 121.292964030565400 + Root 32 : 121.292964030565500 + Root 33 : 125.700247989315600 + Root 34 : 125.700247989317000 + Root 35 : 144.242734597383400 + Root 36 : 152.742924501392300 + Root 37 : 152.742924501392800 + Root 38 : 159.423976080919400 + Root 39 : 159.423976080919900 + Root 40 : 161.387456174696100 + Iteration 2 Dimension 64 NMult 40 NNew 24 + CISAX will form 24 AO SS matrices at one time. + NMat= 24 NSing= 24 JSym2X= 0. + Root 1 has converged. + Root 2 has converged. + Root 3 has converged. + New state 4 was old state 5 + Root 4 not converged, maximum delta is 0.261720022861626 + New state 5 was old state 4 + Root 5 not converged, maximum delta is 0.261720022861626 + Root 6 has converged. + Root 7 not converged, maximum delta is 0.392049830182171 + Root 8 not converged, maximum delta is 0.392049830182171 + Root 9 has converged. + Root 10 has converged. + Excitation Energies [eV] at current iteration: + Root 1 : 9.809580664445983 Change is -0.000042955191539 + Root 2 : 13.711570783280780 Change is -0.000052176625151 + Root 3 : 17.205766469908460 Change is -0.000107639261402 + Root 4 : 17.281506539259910 Change is -0.000023529011483 + Root 5 : 17.281506539259940 Change is -0.000023529011416 + Root 6 : 22.828215497553280 Change is -0.000024343231679 + Root 7 : 23.545705189442530 Change is -0.000012805695458 + Root 8 : 23.545705189442590 Change is -0.000012805695419 + Root 9 : 32.069340914355490 Change is -0.000031449372748 + Root 10 : 35.319400717035520 Change is -0.000181284789874 + Root 11 : 38.233555422381940 Change is -0.000175072346180 + Root 12 : 49.659811620341770 Change is -0.000239298791675 + Root 13 : 49.659811620342000 Change is -0.000239298791795 + Root 14 : 52.123310813067280 Change is -0.000247104881357 + Root 15 : 54.333146668821090 Change is -0.000270255497389 + Root 16 : 54.333146668821180 Change is -0.000270255497317 + Root 17 : 58.125084538800100 Change is -0.000126730245649 + Root 18 : 58.125084538800510 Change is -0.000126730245710 + Root 19 : 60.266170361517500 Change is -0.000174813618144 + Root 20 : 60.266170361517660 Change is -0.000174813618144 + Root 21 : 65.479887047498920 Change is -0.000349729764424 + Root 22 : 65.479887047499010 Change is -0.000349729764351 + Root 23 : 68.530101865699050 Change is -0.000117813258972 + Root 24 : 80.025156250808610 Change is -0.000802772982221 + Root 25 : 83.059249885610440 Change is -0.000327078418252 + Root 26 : 83.059249885610730 Change is -0.000327078418107 + Root 27 : 86.720308196670190 Change is -0.001518010288744 + Root 28 : 87.530907685318500 Change is -0.000997197998562 + Root 29 : 115.242598929764300 Change is -0.000823284088949 + Root 30 : 120.061427742358700 Change is -0.001269290645458 + Root 31 : 121.292022862174500 Change is -0.000941168390942 + Root 32 : 121.292022862174600 Change is -0.000941168390918 + Root 33 : 125.699251375419600 Change is -0.000996613895972 + Root 34 : 125.699251375420800 Change is -0.000996613896189 + Root 35 : 144.241871044275700 Change is -0.000863553107743 + Root 36 : 152.742874588396100 Change is -0.000049912996214 + Root 37 : 152.742874588396300 Change is -0.000049912996504 + Root 38 : 159.423706139992700 Change is -0.000269940926733 + Root 39 : 159.423706139993000 Change is -0.000269940926902 + Root 40 : 161.387456174696100 Change is -0.000000000000024 + Convergence achieved on expansion vectors. + *********************************************************************** + Excited states from singles matrix: + *********************************************************************** + + 1PDM for each excited state written to RWF 633 + Ground to excited state transition densities written to RWF 633 + Ground to excited state transition electric dipole moments (Au): + state X Y Z Dip. S. Osc. + 1 0.0000 0.0000 1.8044 3.2559 0.7825 + 2 0.0000 0.0000 0.0000 0.0000 0.0000 + 3 0.0000 0.0000 -0.5543 0.3073 0.1295 + 4 1.1641 -0.7098 0.0000 1.8589 0.7871 + 5 0.7098 1.1641 0.0000 1.8589 0.7871 + 6 0.0000 0.0000 0.0000 0.0000 0.0000 + 7 0.0000 0.0000 0.0000 0.0000 0.0000 + 8 0.0000 0.0000 0.0000 0.0000 0.0000 + 9 0.0000 0.0000 -0.0686 0.0047 0.0037 + 10 0.0000 0.0000 0.0000 0.0000 0.0000 + Ground to excited state transition velocity dipole moments (Au): + state X Y Z Dip. S. Osc. + 1 0.0000 0.0000 -0.4726 0.2233 0.4130 + 2 0.0000 0.0000 0.0000 0.0000 0.0000 + 3 0.0000 0.0000 0.2012 0.0405 0.0427 + 4 -0.5742 0.3501 0.0000 0.4523 0.4748 + 5 -0.3501 -0.5742 0.0000 0.4523 0.4748 + 6 0.0000 0.0000 0.0000 0.0000 0.0000 + 7 0.0000 0.0000 0.0000 0.0000 0.0000 + 8 0.0000 0.0000 0.0000 0.0000 0.0000 + 9 0.0000 0.0000 0.1174 0.0138 0.0078 + 10 0.0000 0.0000 0.0000 0.0000 0.0000 + Ground to excited state transition magnetic dipole moments (Au): + state X Y Z + 1 0.0000 0.0000 0.0000 + 2 0.0000 0.0000 0.0000 + 3 0.0000 0.0000 0.0000 + 4 -0.3970 -0.6510 0.0000 + 5 0.6510 -0.3970 0.0000 + 6 0.0000 0.0000 0.0000 + 7 -0.3773 -0.0086 0.0000 + 8 -0.0086 0.3773 0.0000 + 9 0.0000 0.0000 0.0000 + 10 0.0000 0.0000 0.0000 + Ground to excited state transition velocity quadrupole moments (Au): + state XX YY ZZ XY XZ YZ + 1 0.0000 0.0000 -1.0716 0.0000 0.0000 0.0000 + 2 -0.8065 -0.8065 -0.6826 0.0000 0.0000 0.0000 + 3 0.0000 0.0000 0.4562 0.0000 0.0000 0.0000 + 4 0.0000 0.0000 0.0000 0.0000 -0.6510 0.3970 + 5 0.0000 0.0000 0.0000 0.0000 -0.3970 -0.6510 + 6 -0.3831 -0.3831 1.8287 0.0000 0.0000 0.0000 + 7 0.0000 0.0000 0.0000 0.0000 -0.0294 1.2900 + 8 0.0000 0.0000 0.0000 0.0000 1.2900 0.0294 + 9 0.0000 0.0000 0.2661 0.0000 0.0000 0.0000 + 10 0.5003 0.5003 -0.0079 0.0000 0.0000 0.0000 + <0|del|b> * + <0|del|b> * + Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss) + state XX YY ZZ R(velocity) E-M Angle + 1 0.0000 0.0000 0.0000 0.0000 90.00 + 2 0.0000 0.0000 0.0000 0.0000 90.00 + 3 0.0000 0.0000 0.0000 0.0000 90.00 + 4 0.0000 0.0000 0.0000 0.0000 90.00 + 5 0.0000 0.0000 0.0000 0.0000 90.00 + 6 0.0000 0.0000 0.0000 0.0000 90.00 + 7 0.0000 0.0000 0.0000 0.0000 90.00 + 8 0.0000 0.0000 0.0000 0.0000 90.00 + 9 0.0000 0.0000 0.0000 0.0000 90.00 + 10 0.0000 0.0000 0.0000 0.0000 90.00 + 1/2[<0|r|b>* + (<0|rxdel|b>*)*] + Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss) + state XX YY ZZ R(length) + 1 0.0000 0.0000 0.0000 0.0000 + 2 0.0000 0.0000 0.0000 0.0000 + 3 0.0000 0.0000 0.0000 0.0000 + 4 326.7910 -326.7808 0.0000 0.0034 + 5 -326.7808 326.7910 0.0000 0.0034 + 6 0.0000 0.0000 0.0000 0.0000 + 7 0.0000 0.0000 0.0000 0.0000 + 8 0.0000 0.0000 0.0000 0.0000 + 9 0.0000 0.0000 0.0000 0.0000 + 10 0.0000 0.0000 0.0000 0.0000 + 1/2[<0|del|b>* + (<0|r|b>*)*] (Au) + state X Y Z Dip. S. Osc.(frdel) + 1 0.0000 0.0000 -0.8527 0.8527 0.5685 + 2 0.0000 0.0000 0.0000 0.0000 0.0000 + 3 0.0000 0.0000 -0.1115 0.1115 0.0744 + 4 -0.6684 -0.2485 0.0000 0.9169 0.6113 + 5 -0.2485 -0.6684 0.0000 0.9169 0.6113 + 6 0.0000 0.0000 0.0000 0.0000 0.0000 + 7 0.0000 0.0000 0.0000 0.0000 0.0000 + 8 0.0000 0.0000 0.0000 0.0000 0.0000 + 9 0.0000 0.0000 -0.0081 0.0081 0.0054 + 10 0.0000 0.0000 0.0000 0.0000 0.0000 + + Excitation energies and oscillator strengths: + + Excited state symmetry could not be determined. + Excited State 1: Singlet-?Sym 9.8096 eV 126.39 nm f=0.7825 =0.000 + 1 -> 2 0.70675 + + Excited state symmetry could not be determined. + Excited State 2: Singlet-?Sym 13.7116 eV 90.42 nm f=0.0000 =0.000 + 1 -> 3 0.70690 + + Excited state symmetry could not be determined. + Excited State 3: Singlet-?Sym 17.2058 eV 72.06 nm f=0.1295 =0.000 + 1 -> 4 0.70658 + + Excited state symmetry could not be determined. + Excited State 4: Singlet-?Sym 17.2815 eV 71.74 nm f=0.7871 =0.000 + 1 -> 5 0.70208 + + Excited state symmetry could not be determined. + Excited State 5: Singlet-?Sym 17.2815 eV 71.74 nm f=0.7871 =0.000 + 1 -> 6 0.70208 + + Excited state symmetry could not be determined. + Excited State 6: Singlet-?Sym 22.8282 eV 54.31 nm f=0.0000 =0.000 + 1 -> 7 0.70553 + + Excited state symmetry could not be determined. + Excited State 7: Singlet-?Sym 23.5457 eV 52.66 nm f=0.0000 =0.000 + 1 -> 8 0.67183 + 1 -> 9 0.21950 + + Excited state symmetry could not be determined. + Excited State 8: Singlet-?Sym 23.5457 eV 52.66 nm f=0.0000 =0.000 + 1 -> 8 -0.21950 + 1 -> 9 0.67183 + + Excited state symmetry could not be determined. + Excited State 9: Singlet-?Sym 32.0693 eV 38.66 nm f=0.0037 =0.000 + 1 -> 10 0.70576 + + Excited state symmetry could not be determined. + Excited State 10: Singlet-?Sym 35.3194 eV 35.10 nm f=0.0000 =0.000 + 1 -> 11 0.70546 + This state for optimization and/or second-order correction. + Total Energy, E(CIS) = 0.234682202433 + Copying the excited state density for this state as the 1-particle RhoCI density. + SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 10 LETran= 190. + Leave Link 914 at Fri Dec 4 12:27:15 2020, MaxMem= 33554432 cpu: 0.7 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) + Windowed orbitals will be sorted by symmetry type. + Range of M.O.s used for correlation: 1 70 + NBasis= 70 NAE= 1 NBE= 1 NFC= 0 NFV= 0 + NROrb= 70 NOA= 1 NOB= 1 NVA= 69 NVB= 69 + + **** Warning!!: The largest alpha MO coefficient is 0.18123761D+02 + + Leave Link 801 at Fri Dec 4 12:27:15 2020, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe) + Closed-shell transformation, MDV= 33554432 ITran=4 ISComp=1. + Semi-Direct transformation. + ModeAB= 2 MOrb= 1 LenV= 33275809 + LASXX= 166635 LTotXX= 166635 LenRXX= 166635 + LTotAB= 173881 MaxLAS= 173950 LenRXY= 173950 + NonZer= 333270 LenScr= 917504 LnRSAI= 0 + LnScr1= 0 LExtra= 0 Total= 1258089 + MaxDsk= -1 SrtSym= F ITran= 4 + DoSDTr: NPSUse= 1 + JobTyp=0 Pass 1: I= 1 to 1. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Complete sort for second half transformation. + Second half transformation complete. + Spin components of T(2) and E(2): + alpha-alpha T2 = 0.0000000000D+00 E2= 0.0000000000D+00 + alpha-beta T2 = 0.1840144628D-01 E2= -0.3666949393D-01 + beta-beta T2 = 0.0000000000D+00 E2= 0.0000000000D+00 + ANorm= 0.1009158782D+01 + E2 = -0.3666949393D-01 EUMP2 = -0.10999514412838D+01 + Leave Link 804 at Fri Dec 4 12:27:16 2020, MaxMem= 33554432 cpu: 0.3 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe) + CIDS: MDV= 33554432. + IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0 + Using DD3R+UMP44R for 1st iteration, S=T. + Using DD4RQ for 2nd and later iterations. + Keep R2 and R3 ints in memory in canonical form, NReq=8119048. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 2485 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Coupled Cluster theory with single and double substitutions + =========================================================== + Iterations= 50 Convergence= 0.100D-07 + Iteration Nr. 1 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + MP4(R+Q)= 0.67477172D-03 + Maximum subspace dimension= 5 + Norm of the A-vectors is 4.7655823D-02 conv= 1.00D-06. + RLE energy= -0.0453607635 + E3= -0.77099338D-02 EUMP3= -0.11076613751D+01 + E4(DQ)= -0.29893107D-02 UMP4(DQ)= -0.11106506858D+01 + E4(SDQ)= -0.33315302D-02 UMP4(SDQ)= -0.11109929054D+01 + VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: + DE(Corr)= -0.43695491E-01 E(Corr)= -1.1069774382 + NORM(A)= 0.10172667D+01 + Iteration Nr. 2 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Norm of the A-vectors is 1.8618453D-02 conv= 1.00D-06. + RLE energy= -0.0499585030 + DE(Corr)= -0.47950127E-01 E(CORR)= -1.1112320745 Delta=-4.25D-03 + NORM(A)= 0.10228276D+01 + Iteration Nr. 3 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Norm of the A-vectors is 3.5966718D-03 conv= 1.00D-06. + RLE energy= -0.0501197514 + DE(Corr)= -0.49897223E-01 E(CORR)= -1.1131791708 Delta=-1.95D-03 + NORM(A)= 0.10235562D+01 + Iteration Nr. 4 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Norm of the A-vectors is 5.9613953D-04 conv= 1.00D-06. + RLE energy= -0.0501878988 + DE(Corr)= -0.50151384E-01 E(CORR)= -1.1134333310 Delta=-2.54D-04 + NORM(A)= 0.10236891D+01 + Iteration Nr. 5 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Norm of the A-vectors is 6.8210454D-05 conv= 1.00D-06. + RLE energy= -0.0501810244 + DE(Corr)= -0.50183407E-01 E(CORR)= -1.1134653540 Delta=-3.20D-05 + NORM(A)= 0.10236837D+01 + Iteration Nr. 6 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Norm of the A-vectors is 9.1613484D-06 conv= 1.00D-06. + RLE energy= -0.0501811267 + DE(Corr)= -0.50181120E-01 E(CORR)= -1.1134630671 Delta= 2.29D-06 + NORM(A)= 0.10236840D+01 + Iteration Nr. 7 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Norm of the A-vectors is 1.3427432D-06 conv= 1.00D-06. + RLE energy= -0.0501811647 + DE(Corr)= -0.50181128E-01 E(CORR)= -1.1134630758 Delta=-8.66D-09 + NORM(A)= 0.10236840D+01 + Iteration Nr. 8 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Norm of the A-vectors is 3.2309523D-07 conv= 1.00D-06. + RLE energy= -0.0501811553 + DE(Corr)= -0.50181155E-01 E(CORR)= -1.1134631024 Delta=-2.66D-08 + NORM(A)= 0.10236840D+01 + Iteration Nr. 9 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Norm of the A-vectors is 6.9828145D-08 conv= 1.00D-06. + RLE energy= -0.0501811485 + DE(Corr)= -0.50181151E-01 E(CORR)= -1.1134630987 Delta= 3.72D-09 + NORM(A)= 0.10236840D+01 + CI/CC converged in 9 iterations to DelEn= 3.72D-09 Conv= 1.00D-08 ErrA1= 6.98D-08 Conv= 1.00D-06 + Dominant configurations: + *********************** + Spin Case I J A B Value + ABAB 1 1 2 2 -0.124866D+00 + Largest amplitude= 1.25D-01 + + Z-AMPLITUDE ITERATIONS + + + ====================================== + + EOM-CCSD + + ====================================== + + Processing Closed Shell Singlets + + ***************************************************** + Starting Irrep 1 + Dimension of the space: + Singles AA= 69, Singles BB= 69, Doubles AA= 0, + Doubles AB= 4761, Doubles BB= 0, Total= 4830 + EnOnly = T DoTwo = F, DoSame = F, DoRgt = T, DoLft = F, DoTrip = F, + MSek = 10, InMSek = 10, MConv = 10, MaxMI = 200, Conv = 1.00D-05 + + Right Eigenvector. + + Vector Nr. 1 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 2 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 3 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 4 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 5 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 6 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 7 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 8 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 9 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 10 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 10, NOld= 0, NNew= 10 + Right eigenvalues (eV) at iteration 1 + Root 1 = 11.165100847368 + Root 2 = 14.995686822067 + Root 3 = 18.583827875036 + Root 4 = 18.583827875036 + Root 5 = 18.594999555200 + Root 6 = 24.171009341297 + Root 7 = 24.869524499338 + Root 8 = 24.869524499338 + Root 9 = 33.406352188261 + Root 10 = 36.656223391917 + Right complex eigenvalues found among the MSek states: 4 + Norms of the Right Residuals + Root I= 1 Norm= 4.02D-01 Max= 1.09D-01 + Root I= 2 Norm= 3.35D-01 Max= 1.33D-01 + Root I= 3 Norm= 3.62D-01 Max= 9.36D-02 + Root I= 4 Norm= 3.62D-01 Max= 9.39D-02 + Root I= 5 Norm= 4.76D-01 Max= 8.77D-02 + Root I= 6 Norm= 3.83D-01 Max= 1.13D-01 + Root I= 7 Norm= 3.50D-01 Max= 1.01D-01 + Root I= 8 Norm= 3.50D-01 Max= 9.89D-02 + Root I= 9 Norm= 3.61D-01 Max= 8.83D-02 + Root I= 10 Norm= 4.62D-01 Max= 8.36D-02 + Root I= 11 Norm= 7.73D-01 Max= 6.76D-01 + Root I= 12 Norm= 7.73D-01 Max= 6.78D-01 + Root I= 13 Norm= 9.80D-01 Max= 6.70D-01 + Root I= 14 Norm= 9.80D-01 Max= 6.72D-01 + New vectors created: 14 + + Right Eigenvector. + + Vector Nr. 11 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 12 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 13 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 14 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 15 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 16 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 17 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 18 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 19 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 20 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 21 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 22 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 23 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 24 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 24, NOld= 10, NNew= 14 + Right eigenvalues (eV) at iteration 2 + Root 1 = 10.072643010141 + Root 2 = 13.954058989511 + Root 3 = 17.285620835162 + Root 4 = 17.497687748409 + Root 5 = 17.497687748409 + Root 6 = 20.046405697169 + Root 7 = 22.465448030739 + Root 8 = 22.465448030739 + Root 9 = 27.649945685315 + Root 10 = 28.686167409027 + Right complex eigenvalues found among the MSek states: 4 + Norms of the Right Residuals + Root I= 1 Norm= 1.15D-01 Max= 2.34D-02 + Root I= 2 Norm= 1.65D-01 Max= 2.65D-02 + Root I= 3 Norm= 1.77D-01 Max= 2.49D-02 + Root I= 4 Norm= 9.30D-02 Max= 2.77D-02 + Root I= 5 Norm= 9.30D-02 Max= 2.63D-02 + Root I= 6 Norm= 4.91D-01 Max= 1.20D-01 + Root I= 7 Norm= 1.85D-01 Max= 1.02D-01 + Root I= 8 Norm= 1.85D-01 Max= 8.60D-02 + Root I= 9 Norm= 4.90D-01 Max= 1.17D-01 + Root I= 10 Norm= 7.62D-01 Max= 1.82D-01 + Root I= 11 Norm= 7.14D-01 Max= 4.88D-01 + Root I= 12 Norm= 7.14D-01 Max= 6.72D-01 + Root I= 13 Norm= 8.92D-01 Max= 6.85D-01 + Root I= 14 Norm= 8.92D-01 Max= 6.11D-01 + New vectors created: 14 + + Right Eigenvector. + + Vector Nr. 25 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 26 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 27 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 28 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 29 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 30 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 31 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 32 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 33 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 34 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 35 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 36 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 37 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 38 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 38, NOld= 24, NNew= 14 + Right eigenvalues (eV) at iteration 3 + Root 1 = 10.023800264032 + Root 2 = 13.819204008583 + Root 3 = 16.889092113541 + Root 4 = 17.097976708125 + Root 5 = 17.442402135561 + Root 6 = 17.442402135561 + Root 7 = 21.870056458231 + Root 8 = 21.870056458231 + Root 9 = 23.527823837907 + Root 10 = 23.986489069757 + Right complex eigenvalues found among the MSek states: 4 + Norms of the Right Residuals + Root I= 1 Norm= 1.97D-02 Max= 2.94D-03 + Root I= 2 Norm= 4.90D-02 Max= 7.24D-03 + Root I= 3 Norm= 1.57D-01 Max= 2.60D-02 + Root I= 4 Norm= 6.46D-02 Max= 9.55D-03 + Root I= 5 Norm= 1.75D-02 Max= 4.45D-03 + Root I= 6 Norm= 1.75D-02 Max= 4.41D-03 + Root I= 7 Norm= 6.68D-02 Max= 1.82D-02 + Root I= 8 Norm= 6.68D-02 Max= 2.39D-02 + Root I= 9 Norm= 2.03D-01 Max= 2.59D-02 + Root I= 10 Norm= 1.83D-01 Max= 5.27D-02 + Root I= 11 Norm= 6.55D-01 Max= 5.42D-01 + Root I= 12 Norm= 6.55D-01 Max= 4.45D-01 + Root I= 13 Norm= 9.25D-01 Max= 5.31D-01 + Root I= 14 Norm= 9.25D-01 Max= 6.10D-01 + New vectors created: 14 + + Right Eigenvector. + + Vector Nr. 39 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 40 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 41 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 42 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 43 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 44 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 45 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 46 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 47 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 48 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 49 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 50 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 51 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 52 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 52, NOld= 38, NNew= 14 + Right eigenvalues (eV) at iteration 4 + Root 1 = 10.023052454386 + Root 2 = 13.810904747045 + Root 3 = 16.689113907466 + Root 4 = 17.087047034324 + Root 5 = 17.441876570357 + Root 6 = 17.441876570357 + Root 7 = 21.844940623145 + Root 8 = 21.844940623145 + Root 9 = 23.203180087052 + Root 10 = 23.692126713544 + Right complex eigenvalues found among the MSek states: 4 + Norms of the Right Residuals + Root I= 1 Norm= 3.05D-03 Max= 4.66D-04 + Root I= 2 Norm= 8.33D-03 Max= 1.45D-03 + Root I= 3 Norm= 3.24D-02 Max= 5.84D-03 + Root I= 4 Norm= 1.24D-02 Max= 1.98D-03 + Root I= 5 Norm= 2.99D-03 Max= 4.93D-04 + Root I= 6 Norm= 2.99D-03 Max= 4.84D-04 + Root I= 7 Norm= 1.47D-02 Max= 4.15D-03 + Root I= 8 Norm= 1.47D-02 Max= 4.73D-03 + Root I= 9 Norm= 4.57D-02 Max= 6.17D-03 + Root I= 10 Norm= 6.62D-02 Max= 1.41D-02 + Root I= 11 Norm= 6.62D-01 Max= 6.26D-01 + Root I= 12 Norm= 6.62D-01 Max= 6.25D-01 + Root I= 13 Norm= 9.63D-01 Max= 6.19D-01 + Root I= 14 Norm= 9.63D-01 Max= 5.52D-01 + New vectors created: 14 + + Right Eigenvector. + + Vector Nr. 53 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 54 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 55 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 56 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 57 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 58 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 59 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 60 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 61 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 62 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 63 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 64 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 65 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 66 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 66, NOld= 52, NNew= 14 + Right eigenvalues (eV) at iteration 5 + Root 1 = 10.023004852242 + Root 2 = 13.810610862828 + Root 3 = 16.679796954875 + Root 4 = 17.085957115140 + Root 5 = 17.441836057779 + Root 6 = 17.441836057779 + Root 7 = 21.842085550329 + Root 8 = 21.842085550329 + Root 9 = 23.178555927781 + Root 10 = 23.666420992878 + Right complex eigenvalues found among the MSek states: 4 + Norms of the Right Residuals + Root I= 1 Norm= 4.02D-04 Max= 6.25D-05 + Root I= 2 Norm= 1.47D-03 Max= 2.29D-04 + Root I= 3 Norm= 5.23D-03 Max= 7.90D-04 + Root I= 4 Norm= 1.90D-03 Max= 4.68D-04 + Root I= 5 Norm= 4.47D-04 Max= 1.09D-04 + Root I= 6 Norm= 4.47D-04 Max= 1.24D-04 + Root I= 7 Norm= 3.09D-03 Max= 7.48D-04 + Root I= 8 Norm= 3.09D-03 Max= 7.45D-04 + Root I= 9 Norm= 8.10D-03 Max= 1.83D-03 + Root I= 10 Norm= 1.24D-02 Max= 2.47D-03 + Root I= 11 Norm= 7.26D-01 Max= 5.03D-01 + Root I= 12 Norm= 7.26D-01 Max= 6.89D-01 + Root I= 13 Norm= 8.89D-01 Max= 5.85D-01 + Root I= 14 Norm= 8.89D-01 Max= 4.88D-01 + New vectors created: 14 + + Right Eigenvector. + + Vector Nr. 67 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 68 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 69 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 70 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 71 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 72 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 73 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 74 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 75 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 76 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 77 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 78 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 79 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 80 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 80, NOld= 66, NNew= 14 + Right eigenvalues (eV) at iteration 6 + Root 1 = 10.023003492594 + Root 2 = 13.810669455665 + Root 3 = 16.680123787907 + Root 4 = 17.086061962797 + Root 5 = 17.441840880124 + Root 6 = 17.441840880124 + Root 7 = 21.841637711875 + Root 8 = 21.841637711875 + Root 9 = 23.179015504694 + Root 10 = 23.665523501685 + Right complex eigenvalues found among the MSek states: 4 + Norms of the Right Residuals + Root I= 1 Norm= 4.96D-05 Max= 6.74D-06 + Root I= 2 Norm= 3.03D-04 Max= 3.55D-05 + Root I= 3 Norm= 1.05D-03 Max= 1.48D-04 + Root I= 4 Norm= 3.10D-04 Max= 4.57D-05 + Root I= 5 Norm= 7.02D-05 Max= 2.27D-05 + Root I= 6 Norm= 7.02D-05 Max= 1.65D-05 + Root I= 7 Norm= 6.21D-04 Max= 9.92D-05 + Root I= 8 Norm= 6.21D-04 Max= 9.32D-05 + Root I= 9 Norm= 1.60D-03 Max= 3.02D-04 + Root I= 10 Norm= 2.04D-03 Max= 2.83D-04 + Root I= 11 Norm= 7.08D-01 Max= 6.78D-01 + Root I= 12 Norm= 7.08D-01 Max= 5.39D-01 + Root I= 13 Norm= 9.37D-01 Max= 4.52D-01 + Root I= 14 Norm= 9.37D-01 Max= 6.12D-01 + New vectors created: 14 + + Right Eigenvector. + + Vector Nr. 81 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 82 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 83 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 84 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 85 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 86 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 87 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 88 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 89 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 90 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 91 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 92 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 93 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 94 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 94, NOld= 80, NNew= 14 + Right eigenvalues (eV) at iteration 7 + Root 1 = 10.023001860879 + Root 2 = 13.810671449114 + Root 3 = 16.680209263269 + Root 4 = 17.086055614911 + Root 5 = 17.441837707265 + Root 6 = 17.441837707265 + Root 7 = 21.841659738593 + Root 8 = 21.841659738593 + Root 9 = 23.178579423162 + Root 10 = 23.665571771503 + Right complex eigenvalues found among the MSek states: 2 + Norms of the Right Residuals + Root I= 1 Norm= 6.43D-06 Max= 1.03D-06 + Root I= 2 Norm= 4.52D-05 Max= 5.63D-06 + Root I= 3 Norm= 1.78D-04 Max= 2.17D-05 + Root I= 4 Norm= 3.68D-05 Max= 5.68D-06 + Root I= 5 Norm= 1.21D-05 Max= 2.81D-06 + Root I= 6 Norm= 1.21D-05 Max= 2.41D-06 + Root I= 7 Norm= 5.40D-05 Max= 1.39D-05 + Root I= 8 Norm= 5.40D-05 Max= 1.25D-05 + Root I= 9 Norm= 2.67D-04 Max= 6.29D-05 + Root I= 10 Norm= 5.30D-04 Max= 8.45D-05 + Root I= 11 Norm= 8.69D-01 Max= 4.48D-01 + Root I= 12 Norm= 8.69D-01 Max= 5.58D-01 + New vectors created: 11 + + Right Eigenvector. + + Vector Nr. 95 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 96 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 97 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 98 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 99 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 100 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 101 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 102 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 103 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 104 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 105 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 105, NOld= 94, NNew= 11 + Right eigenvalues (eV) at iteration 8 + Root 1 = 10.023001860163 + Root 2 = 13.810673580535 + Root 3 = 16.680226248220 + Root 4 = 17.086056110268 + Root 5 = 17.441837111840 + Root 6 = 17.441837111840 + Root 7 = 21.841657956943 + Root 8 = 21.841657956943 + Root 9 = 23.178573411212 + Root 10 = 23.665574192926 + Norms of the Right Residuals + Root I= 1 Norm= 5.60D-06 Max= 6.91D-07 + Root I= 2 Norm= 5.39D-06 Max= 7.28D-07 + Root I= 3 Norm= 2.17D-05 Max= 3.75D-06 + Root I= 4 Norm= 4.42D-06 Max= 7.34D-07 + Root I= 5 Norm= 2.61D-06 Max= 4.23D-07 + Root I= 6 Norm= 2.68D-06 Max= 4.36D-07 + Root I= 7 Norm= 6.62D-06 Max= 1.05D-06 + Root I= 8 Norm= 6.60D-06 Max= 1.27D-06 + Root I= 9 Norm= 3.83D-05 Max= 8.73D-06 + Root I= 10 Norm= 8.97D-05 Max= 2.04D-05 + New vectors created: 7 + + Right Eigenvector. + + Vector Nr. 106 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 107 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 108 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 109 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 110 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 111 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 112 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 112, NOld= 105, NNew= 7 + Right eigenvalues (eV) at iteration 9 + Root 1 = 10.023001829065 + Root 2 = 13.810673777158 + Root 3 = 16.680226949312 + Root 4 = 17.086056052612 + Root 5 = 17.441837000808 + Root 6 = 17.441837000808 + Root 7 = 21.841658020927 + Root 8 = 21.841658021295 + Root 9 = 23.178566734886 + Root 10 = 23.665573697950 + Norms of the Right Residuals + Root I= 1 Norm= 5.49D-06 Max= 6.38D-07 + Root I= 2 Norm= 1.82D-06 Max= 3.25D-07 + Root I= 3 Norm= 2.39D-06 Max= 6.02D-07 + Root I= 4 Norm= 2.95D-06 Max= 4.76D-07 + Root I= 5 Norm= 3.39D-07 Max= 6.57D-08 + Root I= 6 Norm= 4.26D-07 Max= 6.09D-08 + Root I= 7 Norm= 1.11D-06 Max= 1.65D-07 + Root I= 8 Norm= 1.11D-06 Max= 1.59D-07 + Root I= 9 Norm= 6.90D-06 Max= 8.00D-07 + Root I= 10 Norm= 1.75D-05 Max= 4.56D-06 + New vectors created: 6 + + Right Eigenvector. + + Vector Nr. 113 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 114 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 115 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 116 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 117 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 118 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 118, NOld= 112, NNew= 6 + Right eigenvalues (eV) at iteration 10 + Root 1 = 10.023001831672 + Root 2 = 13.810673767383 + Root 3 = 16.680226943748 + Root 4 = 17.086056043999 + Root 5 = 17.441836987242 + Root 6 = 17.441836988785 + Root 7 = 21.841658116166 + Root 8 = 21.841658118343 + Root 9 = 23.178566002459 + Root 10 = 23.665573474311 + Norms of the Right Residuals + Root I= 1 Norm= 5.48D-06 Max= 6.55D-07 + Root I= 2 Norm= 1.81D-06 Max= 3.07D-07 + Root I= 3 Norm= 2.41D-06 Max= 6.27D-07 + Root I= 4 Norm= 2.94D-06 Max= 4.64D-07 + Root I= 5 Norm= 1.60D-07 Max= 2.96D-08 + Root I= 6 Norm= 1.95D-07 Max= 3.01D-08 + Root I= 7 Norm= 2.84D-07 Max= 3.78D-08 + Root I= 8 Norm= 2.18D-07 Max= 2.67D-08 + Root I= 9 Norm= 8.58D-07 Max= 1.27D-07 + Root I= 10 Norm= 3.22D-06 Max= 8.22D-07 + New vectors created: 4 + + Right Eigenvector. + + Vector Nr. 119 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 120 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 121 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 122 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 122, NOld= 118, NNew= 4 + Right eigenvalues (eV) at iteration 11 + Root 1 = 10.023001831671 + Root 2 = 13.810673767382 + Root 3 = 16.680226943748 + Root 4 = 17.086056043999 + Root 5 = 17.441836987571 + Root 6 = 17.441836988703 + Root 7 = 21.841658124541 + Root 8 = 21.841658124541 + Root 9 = 23.178566002459 + Root 10 = 23.665573474311 + Norms of the Right Residuals + Root I= 1 Norm= 5.48D-06 Max= 6.55D-07 + Root I= 2 Norm= 1.81D-06 Max= 3.07D-07 + Root I= 3 Norm= 2.41D-06 Max= 6.27D-07 + Root I= 4 Norm= 2.94D-06 Max= 4.64D-07 + Root I= 5 Norm= 1.50D-07 Max= 2.94D-08 + Root I= 6 Norm= 1.69D-07 Max= 2.95D-08 + Root I= 7 Norm= 1.92D-07 Max= 2.11D-08 + Root I= 8 Norm= 1.67D-07 Max= 2.00D-08 + Root I= 9 Norm= 8.58D-07 Max= 1.27D-07 + Root I= 10 Norm= 3.22D-06 Max= 8.22D-07 + New vectors created: 2 + + Right Eigenvector. + + Vector Nr. 123 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 124 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 124, NOld= 122, NNew= 2 + Right eigenvalues (eV) at iteration 12 + Root 1 = 10.023001831671 + Root 2 = 13.810673767382 + Root 3 = 16.680226943748 + Root 4 = 17.086056043999 + Root 5 = 17.441836987571 + Root 6 = 17.441836988703 + Root 7 = 21.841658125370 + Root 8 = 21.841658126150 + Root 9 = 23.178566002459 + Root 10 = 23.665573474311 + Norms of the Right Residuals + Root I= 1 Norm= 5.48D-06 Max= 6.55D-07 + Root I= 2 Norm= 1.81D-06 Max= 3.07D-07 + Root I= 3 Norm= 2.41D-06 Max= 6.27D-07 + Root I= 4 Norm= 2.94D-06 Max= 4.64D-07 + Root I= 5 Norm= 1.50D-07 Max= 2.94D-08 + Root I= 6 Norm= 1.69D-07 Max= 2.95D-08 + Root I= 7 Norm= 1.72D-07 Max= 2.41D-08 + Root I= 8 Norm= 1.90D-07 Max= 2.61D-08 + Root I= 9 Norm= 8.58D-07 Max= 1.27D-07 + Root I= 10 Norm= 3.22D-06 Max= 8.22D-07 + New vectors created: 2 + + Right Eigenvector. + + Vector Nr. 125 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 126 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 126, NOld= 124, NNew= 2 + Right eigenvalues (eV) at iteration 13 + Root 1 = 10.023001831672 + Root 2 = 13.810673767383 + Root 3 = 16.680226943748 + Root 4 = 17.086056043999 + Root 5 = 17.441836987571 + Root 6 = 17.441836988703 + Root 7 = 21.841658126250 + Root 8 = 21.841658126250 + Root 9 = 23.178566002459 + Root 10 = 23.665573474311 + Norms of the Right Residuals + Root I= 1 Norm= 5.48D-06 Max= 6.55D-07 + Root I= 2 Norm= 1.81D-06 Max= 3.07D-07 + Root I= 3 Norm= 2.41D-06 Max= 6.27D-07 + Root I= 4 Norm= 2.94D-06 Max= 4.64D-07 + Root I= 5 Norm= 1.50D-07 Max= 2.94D-08 + Root I= 6 Norm= 1.69D-07 Max= 2.95D-08 + Root I= 7 Norm= 1.53D-07 Max= 1.99D-08 + Root I= 8 Norm= 7.23D-08 Max= 9.16D-09 + Root I= 9 Norm= 8.58D-07 Max= 1.27D-07 + Root I= 10 Norm= 3.22D-06 Max= 8.22D-07 + New vectors created: 0 + Final Eigenvalues for Irrep 1: + Root Hartree eV nm + 1 0.368338555770 10.023001831672 123.699655676228 + 2 0.507532944234 13.810673767383 89.774177299605 + 3 0.612987087657 16.680226943748 74.330036371880 + 4 0.627901033318 17.086056043999 72.564544575250 + 5 0.640975742983 17.441836987571 71.084363206897 + 6 0.640975743025 17.441836988703 71.084363202284 + 7 0.802666201698 21.841658126250 56.765006953841 + 8 0.802666201698 21.841658126250 56.765006953841 + 9 0.851796664267 23.178566002459 53.490879258383 + 10 0.869693860321 23.665573474311 52.390104840089 + + ============================================== + + EOM-CCSD transition properties + + ============================================== + + Excitation energies and oscillator strengths: + + ---------------------------------------------- + Excited State 1: Singlet-A 10.0230 eV 123.70 nm f=? + Right Eigenvector + Alpha Singles Amplitudes + I SymI A SymA Value + 1 1 2 1 -0.693296 + Beta Singles Amplitudes + I SymI A SymA Value + 1 1 2 1 -0.693296 + + ---------------------------------------------- + Excited State 2: Singlet-A 13.8107 eV 89.77 nm f=? + Right Eigenvector + Alpha Singles Amplitudes + I SymI A SymA Value + 1 1 3 1 -0.677671 + Beta Singles Amplitudes + I SymI A SymA Value + 1 1 3 1 -0.677671 + Alpha-Beta Doubles Amplitudes + I SymI J SymJ A SymA B SymB Value + 1 1 1 1 2 1 4 1 -0.107118 + 1 1 1 1 3 1 3 1 -0.156361 + 1 1 1 1 4 1 2 1 -0.107118 + + ---------------------------------------------- + Excited State 3: Singlet-A 16.6802 eV 74.33 nm f=? + Right Eigenvector + Alpha Singles Amplitudes + I SymI A SymA Value + 1 1 3 1 -0.112680 + 1 1 7 1 0.220523 + Beta Singles Amplitudes + I SymI A SymA Value + 1 1 3 1 -0.112680 + 1 1 7 1 0.220523 + Alpha-Beta Doubles Amplitudes + I SymI J SymJ A SymA B SymB Value + 1 1 1 1 2 1 2 1 -0.828611 + 1 1 1 1 2 1 4 1 0.288048 + 1 1 1 1 4 1 2 1 0.288048 + + ---------------------------------------------- + Excited State 4: Singlet-A 17.0861 eV 72.56 nm f=? + Right Eigenvector + Alpha Singles Amplitudes + I SymI A SymA Value + 1 1 4 1 -0.665149 + Beta Singles Amplitudes + I SymI A SymA Value + 1 1 4 1 -0.665149 + Alpha-Beta Doubles Amplitudes + I SymI J SymJ A SymA B SymB Value + 1 1 1 1 2 1 3 1 -0.203280 + 1 1 1 1 3 1 2 1 -0.203280 + + ---------------------------------------------- + Excited State 5: Singlet-A 17.4418 eV 71.08 nm f=? + Right Eigenvector + Alpha Singles Amplitudes + I SymI A SymA Value + 1 1 5 1 0.566491 + 1 1 6 1 0.397450 + Beta Singles Amplitudes + I SymI A SymA Value + 1 1 5 1 0.566491 + 1 1 6 1 0.397450 + + ---------------------------------------------- + Excited State 6: Singlet-A 17.4418 eV 71.08 nm f=? + Right Eigenvector + Alpha Singles Amplitudes + I SymI A SymA Value + 1 1 5 1 0.368736 + 1 1 6 1 -0.585587 + Beta Singles Amplitudes + I SymI A SymA Value + 1 1 5 1 0.368736 + 1 1 6 1 -0.585587 + + ---------------------------------------------- + Excited State 7: Singlet-A 21.8417 eV 56.77 nm f=? + Right Eigenvector + Alpha Singles Amplitudes + I SymI A SymA Value + 1 1 8 1 -0.474792 + 1 1 9 1 0.277767 + Beta Singles Amplitudes + I SymI A SymA Value + 1 1 8 1 -0.474792 + 1 1 9 1 0.277767 + Alpha-Beta Doubles Amplitudes + I SymI J SymJ A SymA B SymB Value + 1 1 1 1 2 1 5 1 -0.391470 + 1 1 1 1 4 1 5 1 0.187367 + 1 1 1 1 5 1 2 1 -0.391470 + 1 1 1 1 5 1 4 1 0.187367 + + ---------------------------------------------- + Excited State 8: Singlet-A 21.8417 eV 56.77 nm f=? + Right Eigenvector + Alpha Singles Amplitudes + I SymI A SymA Value + 1 1 9 1 0.545506 + Beta Singles Amplitudes + I SymI A SymA Value + 1 1 9 1 0.545506 + Alpha-Beta Doubles Amplitudes + I SymI J SymJ A SymA B SymB Value + 1 1 1 1 2 1 5 1 -0.165854 + 1 1 1 1 2 1 6 1 -0.354893 + 1 1 1 1 4 1 6 1 0.169860 + 1 1 1 1 5 1 2 1 -0.165854 + 1 1 1 1 6 1 2 1 -0.354893 + 1 1 1 1 6 1 4 1 0.169860 + + ---------------------------------------------- + Excited State 9: Singlet-A 23.1786 eV 53.49 nm f=? + Right Eigenvector + Alpha Singles Amplitudes + I SymI A SymA Value + 1 1 4 1 -0.201887 + Beta Singles Amplitudes + I SymI A SymA Value + 1 1 4 1 -0.201887 + Alpha-Beta Doubles Amplitudes + I SymI J SymJ A SymA B SymB Value + 1 1 1 1 2 1 3 1 0.560467 + 1 1 1 1 3 1 2 1 0.560467 + 1 1 1 1 3 1 4 1 -0.335506 + 1 1 1 1 4 1 3 1 -0.335506 + + ---------------------------------------------- + Excited State 10: Singlet-A 23.6656 eV 52.39 nm f=? + Right Eigenvector + Alpha Singles Amplitudes + I SymI A SymA Value + 1 1 7 1 0.630796 + Beta Singles Amplitudes + I SymI A SymA Value + 1 1 7 1 0.630796 + Alpha-Beta Doubles Amplitudes + I SymI J SymJ A SymA B SymB Value + 1 1 1 1 2 1 2 1 0.363831 + 1 1 1 1 4 1 4 1 -0.147195 + Total Energy, E(EOM-CCSD) = -0.243769238372 + SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=2 NState= 10 LETran= 350. + Discarding MO integrals. + Leave Link 913 at Fri Dec 4 12:28:36 2020, MaxMem= 33554432 cpu: 8.4 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l108.exe) + Variable Step Value + -------- ---- ----------- + 1 15 2.362158 + Leave Link 108 at Fri Dec 4 12:28:36 2020, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe) + --------------------------------------------------------------------------------------------------- + Z-MATRIX (ANGSTROMS AND DEGREES) + CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J + --------------------------------------------------------------------------------------------------- + 1 1 H + 2 2 H 1 1.250000( 1) + --------------------------------------------------------------------------------------------------- + Z-Matrix orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 0.000000 0.000000 1.250000 + --------------------------------------------------------------------- + Symmetry turned off by external request. + Stoichiometry H2 + Framework group D*H[C*(H.H)] + Deg. of freedom 1 + Full point group D*H NOp 8 + Rotational constants (GHZ): 0.0000000 641.8625284 641.8625284 + Leave Link 202 at Fri Dec 4 12:28:36 2020, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) + Standard basis: CC-pVQZ (6D, 10F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + 70 basis functions, 74 primitive gaussians, 70 cartesian basis functions + 1 alpha electrons 1 beta electrons + nuclear repulsion energy 0.4233417669 Hartrees. + IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 + IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 + NAtoms= 2 NActive= 2 NUniq= 2 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 1 integral format. + Two-electron integral symmetry is turned off. + Leave Link 301 at Fri Dec 4 12:28:36 2020, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + NBasis= 70 RedAO= T EigKep= 4.93D-04 NBF= 70 + NBsUse= 70 1.00D-06 EigRej= -1.00D+00 NBFU= 70 + Leave Link 302 at Fri Dec 4 12:28:36 2020, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l308.exe) + Leave Link 308 at Fri Dec 4 12:28:36 2020, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Fri Dec 4 12:28:37 2020, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) + Initial guess from the checkpoint file: "./Gau-33080.chk" + B after Tr= 0.000000 0.000000 0.047243 + Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. + Guess basis will be translated and rotated to current coordinates. + JPrj=2 DoOrth=T DoCkMO=T. + Generating alternative initial guess. + ExpMin= 8.99D-02 ExpMax= 8.26D+01 ExpMxC= 8.26D+01 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 + Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Harris En= -1.11352239293231 + Leave Link 401 at Fri Dec 4 12:28:37 2020, MaxMem= 33554432 cpu: 0.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe) + Closed shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + Two-electron integral symmetry not used. + Keep R1 ints in memory in canonical form, NReq=5071905. + IVT= 34094 IEndB= 34094 NGot= 33554432 MDV= 30431484 + LenX= 30431484 LenY= 30426143 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 2485 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + + Cycle 1 Pass 1 IDiag 1: + E= -1.05307277519866 + DIIS: error= 3.75D-03 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -1.05307277519866 IErMin= 1 ErrMin= 3.75D-03 + ErrMax= 3.75D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.08D-04 BMatP= 1.08D-04 + IDIUse=3 WtCom= 9.62D-01 WtEn= 3.75D-02 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 1.939 Goal= None Shift= 0.000 + GapD= 1.939 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. + RMSDP=8.31D-05 MaxDP=1.47D-03 OVMax= 6.91D-03 + + Cycle 2 Pass 1 IDiag 1: + E= -1.05319922748561 Delta-E= -0.000126452287 Rises=F Damp=F + DIIS: error= 5.84D-04 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -1.05319922748561 IErMin= 2 ErrMin= 5.84D-04 + ErrMax= 5.84D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.89D-06 BMatP= 1.08D-04 + IDIUse=3 WtCom= 9.94D-01 WtEn= 5.84D-03 + Coeff-Com: -0.122D+00 0.112D+01 + Coeff-En: 0.000D+00 0.100D+01 + Coeff: -0.122D+00 0.112D+01 + Gap= 0.547 Goal= None Shift= 0.000 + RMSDP=2.60D-05 MaxDP=5.26D-04 DE=-1.26D-04 OVMax= 1.58D-03 + + Cycle 3 Pass 1 IDiag 1: + E= -1.05320357324755 Delta-E= -0.000004345762 Rises=F Damp=F + DIIS: error= 4.14D-05 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -1.05320357324755 IErMin= 3 ErrMin= 4.14D-05 + ErrMax= 4.14D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.69D-08 BMatP= 1.89D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.225D-01-0.240D+00 0.122D+01 + Coeff: 0.225D-01-0.240D+00 0.122D+01 + Gap= 0.547 Goal= None Shift= 0.000 + RMSDP=6.16D-06 MaxDP=1.64D-04 DE=-4.35D-06 OVMax= 2.48D-04 + + Cycle 4 Pass 1 IDiag 1: + E= -1.05320365579061 Delta-E= -0.000000082543 Rises=F Damp=F + DIIS: error= 3.96D-06 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -1.05320365579061 IErMin= 4 ErrMin= 3.96D-06 + ErrMax= 3.96D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.35D-10 BMatP= 2.69D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.299D-02 0.350D-01-0.230D+00 0.120D+01 + Coeff: -0.299D-02 0.350D-01-0.230D+00 0.120D+01 + Gap= 0.547 Goal= None Shift= 0.000 + RMSDP=8.56D-07 MaxDP=2.50D-05 DE=-8.25D-08 OVMax= 2.17D-05 + + Cycle 5 Pass 1 IDiag 1: + E= -1.05320365641687 Delta-E= -0.000000000626 Rises=F Damp=F + DIIS: error= 2.13D-07 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -1.05320365641687 IErMin= 5 ErrMin= 2.13D-07 + ErrMax= 2.13D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.62D-13 BMatP= 2.35D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.242D-03-0.297D-02 0.212D-01-0.142D+00 0.112D+01 + Coeff: 0.242D-03-0.297D-02 0.212D-01-0.142D+00 0.112D+01 + Gap= 0.547 Goal= None Shift= 0.000 + RMSDP=4.70D-08 MaxDP=1.37D-06 DE=-6.26D-10 OVMax= 7.78D-07 + + Cycle 6 Pass 1 IDiag 1: + E= -1.05320365641785 Delta-E= -0.000000000001 Rises=F Damp=F + DIIS: error= 6.13D-09 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -1.05320365641785 IErMin= 6 ErrMin= 6.13D-09 + ErrMax= 6.13D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.88D-16 BMatP= 4.62D-13 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.147D-04 0.181D-03-0.134D-02 0.966D-02-0.998D-01 0.109D+01 + Coeff: -0.147D-04 0.181D-03-0.134D-02 0.966D-02-0.998D-01 0.109D+01 + Gap= 0.547 Goal= None Shift= 0.000 + RMSDP=1.28D-09 MaxDP=1.81D-08 DE=-9.83D-13 OVMax= 2.44D-08 + + SCF Done: E(RHF) = -1.05320365642 A.U. after 6 cycles + NFock= 6 Conv=0.13D-08 -V/T= 2.3128 + KE= 8.022325729184D-01 PE=-2.799785645582D+00 EE= 5.210076493733D-01 + Leave Link 502 at Fri Dec 4 12:28:38 2020, MaxMem= 33554432 cpu: 0.3 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) + Range of M.O.s used for correlation: 1 70 + NBasis= 70 NAE= 1 NBE= 1 NFC= 0 NFV= 0 + NROrb= 70 NOA= 1 NOB= 1 NVA= 69 NVB= 69 + + **** Warning!!: The largest alpha MO coefficient is 0.17200037D+02 + + Leave Link 801 at Fri Dec 4 12:28:38 2020, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l914.exe) + RHF ground state + Change in basis so generating new CIS guesses. + MDV= 33554432 DFT=F DoStab=F Mixed=F DoRPA=F DoScal=F NonHer=F + Keep R1, R2, and R3 ints in memory in canonical form, NReq=11207707. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 2485 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Making orbital integer symmetry assigments: + 40 initial guesses have been made. + Convergence on wavefunction: 0.001000000000000 + Davidson Disk Diagonalization: ConvIn= 1.00D-03 SkipCon=T Conv= 1.00D-03. + Max sub-space: 200 roots to seek: 40 dimension of matrix: 138 + Iteration 1 Dimension 40 NMult 0 NNew 40 + CISAX will form 40 AO SS matrices at one time. + NMat= 40 NSing= 40 JSym2X= 0. + New state 4 was old state 5 + New state 5 was old state 4 + New state 7 was old state 8 + New state 8 was old state 7 + Excitation Energies [eV] at current iteration: + Root 1 : 9.510765600574059 + Root 2 : 13.571440040756580 + Root 3 : 16.824592387708400 + Root 4 : 17.093855983210330 + Root 5 : 17.093855983210680 + Root 6 : 22.380886187510020 + Root 7 : 23.181539737767180 + Root 8 : 23.181539737767220 + Root 9 : 31.632128658259170 + Root 10 : 35.325674506666460 + Root 11 : 37.911131151658590 + Root 12 : 49.609904786631720 + Root 13 : 49.609904786631740 + Root 14 : 51.297588680500430 + Root 15 : 54.371913540785840 + Root 16 : 54.371913540785860 + Root 17 : 57.555496204473930 + Root 18 : 57.555496204474320 + Root 19 : 59.266617784948130 + Root 20 : 59.266617784948130 + Root 21 : 64.762964312925820 + Root 22 : 64.762964312926030 + Root 23 : 67.906609101990840 + Root 24 : 78.676079166798400 + Root 25 : 81.717513892126800 + Root 26 : 81.717513892126860 + Root 27 : 86.105388774448370 + Root 28 : 87.114143551539530 + Root 29 : 112.463279190998400 + Root 30 : 120.538191348489000 + Root 31 : 121.385561792992100 + Root 32 : 121.385561792993700 + Root 33 : 125.254923336484700 + Root 34 : 125.254923336489200 + Root 35 : 140.948059389606000 + Root 36 : 153.264740213295700 + Root 37 : 153.264740213295800 + Root 38 : 156.862862121721600 + Root 39 : 156.862862121722100 + Root 40 : 161.978307856102500 + Iteration 2 Dimension 64 NMult 40 NNew 24 + CISAX will form 24 AO SS matrices at one time. + NMat= 24 NSing= 24 JSym2X= 0. + Root 1 has converged. + Root 2 has converged. + Root 3 has converged. + Root 4 not converged, maximum delta is 0.164630997423374 + Root 5 not converged, maximum delta is 0.164630997423374 + Root 6 has converged. + New state 7 was old state 8 + Root 7 not converged, maximum delta is 0.256095902852325 + New state 8 was old state 7 + Root 8 not converged, maximum delta is 0.256095902852324 + Root 9 has converged. + Root 10 has converged. + Excitation Energies [eV] at current iteration: + Root 1 : 9.510721939276575 Change is -0.000043661297485 + Root 2 : 13.571391248678560 Change is -0.000048792078019 + Root 3 : 16.824488025089590 Change is -0.000104362618812 + Root 4 : 17.093834747509310 Change is -0.000021235701016 + Root 5 : 17.093834747509630 Change is -0.000021235701056 + Root 6 : 22.380859128020430 Change is -0.000027059489588 + Root 7 : 23.181526909783930 Change is -0.000012827983297 + Root 8 : 23.181526909784030 Change is -0.000012827983149 + Root 9 : 31.632096430148180 Change is -0.000032228110989 + Root 10 : 35.325505085050570 Change is -0.000169421615891 + Root 11 : 37.910966982591960 Change is -0.000164169066638 + Root 12 : 49.609668987599070 Change is -0.000235799032675 + Root 13 : 49.609668987599240 Change is -0.000235799032488 + Root 14 : 51.297352869722400 Change is -0.000235810778023 + Root 15 : 54.371664526431200 Change is -0.000249014354670 + Root 16 : 54.371664526431250 Change is -0.000249014354591 + Root 17 : 57.555376286136500 Change is -0.000119918337819 + Root 18 : 57.555376286136830 Change is -0.000119918337106 + Root 19 : 59.266450300950180 Change is -0.000167483997947 + Root 20 : 59.266450300950230 Change is -0.000167483997911 + Root 21 : 64.762627467095040 Change is -0.000336845830775 + Root 22 : 64.762627467095070 Change is -0.000336845830956 + Root 23 : 67.906497537246990 Change is -0.000111564743846 + Root 24 : 78.675281385933200 Change is -0.000797780865202 + Root 25 : 81.717188997407820 Change is -0.000324894718994 + Root 26 : 81.717188997408030 Change is -0.000324894718825 + Root 27 : 86.103989372833790 Change is -0.001399401614577 + Root 28 : 87.113213038012700 Change is -0.000930513526831 + Root 29 : 112.462572465412200 Change is -0.000706725586277 + Root 30 : 120.537124590342300 Change is -0.001066758146604 + Root 31 : 121.384675645891800 Change is -0.000886147100329 + Root 32 : 121.384675645893100 Change is -0.000886147100619 + Root 33 : 125.253999355063700 Change is -0.000923981421016 + Root 34 : 125.253999355068100 Change is -0.000923981421064 + Root 35 : 140.947209289971700 Change is -0.000850099634369 + Root 36 : 153.264705509813400 Change is -0.000034703482380 + Root 37 : 153.264705509813400 Change is -0.000034703482332 + Root 38 : 156.862652255117100 Change is -0.000209866604519 + Root 39 : 156.862652255117300 Change is -0.000209866604882 + Root 40 : 161.978307856102600 Change is 0.000000000000097 + Convergence achieved on expansion vectors. + *********************************************************************** + Excited states from singles matrix: + *********************************************************************** + + 1PDM for each excited state written to RWF 633 + Ground to excited state transition densities written to RWF 633 + Ground to excited state transition electric dipole moments (Au): + state X Y Z Dip. S. Osc. + 1 0.0000 0.0000 1.8667 3.4845 0.8119 + 2 0.0000 0.0000 0.0000 0.0000 0.0000 + 3 0.0000 0.0000 -0.5290 0.2798 0.1153 + 4 1.2527 -0.5715 0.0000 1.8957 0.7939 + 5 0.5715 1.2527 0.0000 1.8957 0.7939 + 6 0.0000 0.0000 0.0000 0.0000 0.0000 + 7 0.0000 0.0000 0.0000 0.0000 0.0000 + 8 0.0000 0.0000 0.0000 0.0000 0.0000 + 9 0.0000 0.0000 -0.0845 0.0071 0.0055 + 10 0.0000 0.0000 0.0000 0.0000 0.0000 + Ground to excited state transition velocity dipole moments (Au): + state X Y Z Dip. S. Osc. + 1 0.0000 0.0000 -0.4642 0.2155 0.4110 + 2 0.0000 0.0000 0.0000 0.0000 0.0000 + 3 0.0000 0.0000 0.1756 0.0308 0.0333 + 4 -0.6072 0.2770 0.0000 0.4454 0.4727 + 5 -0.2770 -0.6072 0.0000 0.4454 0.4727 + 6 0.0000 0.0000 0.0000 0.0000 0.0000 + 7 0.0000 0.0000 0.0000 0.0000 0.0000 + 8 0.0000 0.0000 0.0000 0.0000 0.0000 + 9 0.0000 0.0000 0.1342 0.0180 0.0103 + 10 0.0000 0.0000 0.0000 0.0000 0.0000 + Ground to excited state transition magnetic dipole moments (Au): + state X Y Z + 1 0.0000 0.0000 0.0000 + 2 0.0000 0.0000 0.0000 + 3 0.0000 0.0000 0.0000 + 4 -0.3272 -0.7171 0.0000 + 5 0.7171 -0.3272 0.0000 + 6 0.0000 0.0000 0.0000 + 7 0.1701 0.3678 0.0000 + 8 -0.3678 0.1701 0.0000 + 9 0.0000 0.0000 0.0000 + 10 0.0000 0.0000 0.0000 + Ground to excited state transition velocity quadrupole moments (Au): + state XX YY ZZ XY XZ YZ + 1 0.0000 0.0000 -1.0965 0.0000 0.0000 0.0000 + 2 -0.8170 -0.8170 -0.6875 0.0000 0.0000 0.0000 + 3 0.0000 0.0000 0.4148 0.0000 0.0000 0.0000 + 4 0.0000 0.0000 0.0000 0.0000 -0.7171 0.3272 + 5 0.0000 0.0000 0.0000 0.0000 -0.3272 -0.7171 + 6 -0.3750 -0.3750 1.8556 0.0000 0.0000 0.0000 + 7 0.0000 0.0000 0.0000 0.0000 1.1801 -0.5458 + 8 0.0000 0.0000 0.0000 0.0000 0.5458 1.1801 + 9 0.0000 0.0000 0.3171 0.0000 0.0000 0.0000 + 10 0.4805 0.4805 -0.0035 0.0000 0.0000 0.0000 + <0|del|b> * + <0|del|b> * + Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss) + state XX YY ZZ R(velocity) E-M Angle + 1 0.0000 0.0000 0.0000 0.0000 90.00 + 2 0.0000 0.0000 0.0000 0.0000 90.00 + 3 0.0000 0.0000 0.0000 0.0000 90.00 + 4 0.0000 0.0000 0.0000 0.0000 90.00 + 5 0.0000 0.0000 0.0000 0.0000 90.00 + 6 0.0000 0.0000 0.0000 0.0000 90.00 + 7 0.0000 0.0000 0.0000 0.0000 90.00 + 8 0.0000 0.0000 0.0000 0.0000 90.00 + 9 0.0000 0.0000 0.0000 0.0000 90.00 + 10 0.0000 0.0000 0.0000 0.0000 90.00 + 1/2[<0|r|b>* + (<0|rxdel|b>*)*] + Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss) + state XX YY ZZ R(length) + 1 0.0000 0.0000 0.0000 0.0000 + 2 0.0000 0.0000 0.0000 0.0000 + 3 0.0000 0.0000 0.0000 0.0000 + 4 289.8022 -289.8022 0.0000 0.0000 + 5 -289.8022 289.8022 0.0000 0.0000 + 6 0.0000 0.0000 0.0000 0.0000 + 7 0.0000 0.0000 0.0000 0.0000 + 8 0.0000 0.0000 0.0000 0.0000 + 9 0.0000 0.0000 0.0000 0.0000 + 10 0.0000 0.0000 0.0000 0.0000 + 1/2[<0|del|b>* + (<0|r|b>*)*] (Au) + state X Y Z Dip. S. Osc.(frdel) + 1 0.0000 0.0000 -0.8665 0.8665 0.5777 + 2 0.0000 0.0000 0.0000 0.0000 0.0000 + 3 0.0000 0.0000 -0.0929 0.0929 0.0619 + 4 -0.7606 -0.1583 0.0000 0.9189 0.6126 + 5 -0.1583 -0.7606 0.0000 0.9189 0.6126 + 6 0.0000 0.0000 0.0000 0.0000 0.0000 + 7 0.0000 0.0000 0.0000 0.0000 0.0000 + 8 0.0000 0.0000 0.0000 0.0000 0.0000 + 9 0.0000 0.0000 -0.0113 0.0113 0.0076 + 10 0.0000 0.0000 0.0000 0.0000 0.0000 + + Excitation energies and oscillator strengths: + + Excited state symmetry could not be determined. + Excited State 1: Singlet-?Sym 9.5107 eV 130.36 nm f=0.8119 =0.000 + 1 -> 2 0.70662 + + Excited state symmetry could not be determined. + Excited State 2: Singlet-?Sym 13.5714 eV 91.36 nm f=0.0000 =0.000 + 1 -> 3 0.70691 + + Excited state symmetry could not be determined. + Excited State 3: Singlet-?Sym 16.8245 eV 73.69 nm f=0.1153 =0.000 + 1 -> 4 0.70644 + + Excited state symmetry could not be determined. + Excited State 4: Singlet-?Sym 17.0938 eV 72.53 nm f=0.7939 =0.000 + 1 -> 5 0.70479 + + Excited state symmetry could not be determined. + Excited State 5: Singlet-?Sym 17.0938 eV 72.53 nm f=0.7939 =0.000 + 1 -> 6 0.70479 + + Excited state symmetry could not be determined. + Excited State 6: Singlet-?Sym 22.3809 eV 55.40 nm f=0.0000 =0.000 + 1 -> 7 0.70563 + + Excited state symmetry could not be determined. + Excited State 7: Singlet-?Sym 23.1815 eV 53.48 nm f=0.0000 =0.000 + 1 -> 8 -0.60931 + 1 -> 9 0.35820 + + Excited state symmetry could not be determined. + Excited State 8: Singlet-?Sym 23.1815 eV 53.48 nm f=0.0000 =0.000 + 1 -> 8 0.35820 + 1 -> 9 0.60931 + + Excited state symmetry could not be determined. + Excited State 9: Singlet-?Sym 31.6321 eV 39.20 nm f=0.0055 =0.000 + 1 -> 10 0.70570 + + Excited state symmetry could not be determined. + Excited State 10: Singlet-?Sym 35.3255 eV 35.10 nm f=0.0000 =0.000 + 1 -> 11 0.70555 + This state for optimization and/or second-order correction. + Total Energy, E(CIS) = 0.244984824777 + Copying the excited state density for this state as the 1-particle RhoCI density. + SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 10 LETran= 190. + Leave Link 914 at Fri Dec 4 12:28:39 2020, MaxMem= 33554432 cpu: 0.6 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) + Windowed orbitals will be sorted by symmetry type. + Range of M.O.s used for correlation: 1 70 + NBasis= 70 NAE= 1 NBE= 1 NFC= 0 NFV= 0 + NROrb= 70 NOA= 1 NOB= 1 NVA= 69 NVB= 69 + + **** Warning!!: The largest alpha MO coefficient is 0.17200037D+02 + + Leave Link 801 at Fri Dec 4 12:28:39 2020, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe) + Closed-shell transformation, MDV= 33554432 ITran=4 ISComp=1. + Semi-Direct transformation. + ModeAB= 2 MOrb= 1 LenV= 33275809 + LASXX= 166635 LTotXX= 166635 LenRXX= 166635 + LTotAB= 173881 MaxLAS= 173950 LenRXY= 173950 + NonZer= 333270 LenScr= 917504 LnRSAI= 0 + LnScr1= 0 LExtra= 0 Total= 1258089 + MaxDsk= -1 SrtSym= F ITran= 4 + DoSDTr: NPSUse= 1 + JobTyp=0 Pass 1: I= 1 to 1. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Complete sort for second half transformation. + Second half transformation complete. + Spin components of T(2) and E(2): + alpha-alpha T2 = 0.0000000000D+00 E2= 0.0000000000D+00 + alpha-beta T2 = 0.1967439316D-01 E2= -0.3729078879D-01 + beta-beta T2 = 0.0000000000D+00 E2= 0.0000000000D+00 + ANorm= 0.1009789282D+01 + E2 = -0.3729078879D-01 EUMP2 = -0.10904944452083D+01 + Leave Link 804 at Fri Dec 4 12:28:39 2020, MaxMem= 33554432 cpu: 0.3 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe) + CIDS: MDV= 33554432. + IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0 + Using DD3R+UMP44R for 1st iteration, S=T. + Using DD4RQ for 2nd and later iterations. + Keep R2 and R3 ints in memory in canonical form, NReq=8119048. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 2485 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Coupled Cluster theory with single and double substitutions + =========================================================== + Iterations= 50 Convergence= 0.100D-07 + Iteration Nr. 1 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + MP4(R+Q)= 0.73367364D-03 + Maximum subspace dimension= 5 + Norm of the A-vectors is 5.0919011D-02 conv= 1.00D-06. + RLE energy= -0.0464965376 + E3= -0.81273225D-02 EUMP3= -0.10986217677D+01 + E4(DQ)= -0.32522927D-02 UMP4(DQ)= -0.11018740604D+01 + E4(SDQ)= -0.36452191D-02 UMP4(SDQ)= -0.11022669868D+01 + VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: + DE(Corr)= -0.44673915E-01 E(Corr)= -1.0978775715 + NORM(A)= 0.10189076D+01 + Iteration Nr. 2 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Norm of the A-vectors is 2.0519617D-02 conv= 1.00D-06. + RLE energy= -0.0516499020 + DE(Corr)= -0.49335336E-01 E(CORR)= -1.1025389928 Delta=-4.66D-03 + NORM(A)= 0.10255718D+01 + Iteration Nr. 3 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Norm of the A-vectors is 3.8947484D-03 conv= 1.00D-06. + RLE energy= -0.0518225435 + DE(Corr)= -0.51572205E-01 E(CORR)= -1.1047758613 Delta=-2.24D-03 + NORM(A)= 0.10264336D+01 + Iteration Nr. 4 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Norm of the A-vectors is 6.5984593D-04 conv= 1.00D-06. + RLE energy= -0.0519064409 + DE(Corr)= -0.51861231E-01 E(CORR)= -1.1050648872 Delta=-2.89D-04 + NORM(A)= 0.10266033D+01 + Iteration Nr. 5 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Norm of the A-vectors is 7.6677274D-05 conv= 1.00D-06. + RLE energy= -0.0518979291 + DE(Corr)= -0.51901018E-01 E(CORR)= -1.1051046746 Delta=-3.98D-05 + NORM(A)= 0.10265957D+01 + Iteration Nr. 6 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Norm of the A-vectors is 1.0702380D-05 conv= 1.00D-06. + RLE energy= -0.0518980522 + DE(Corr)= -0.51898053E-01 E(CORR)= -1.1051017089 Delta= 2.97D-06 + NORM(A)= 0.10265962D+01 + Iteration Nr. 7 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Norm of the A-vectors is 1.7849480D-06 conv= 1.00D-06. + RLE energy= -0.0518981218 + DE(Corr)= -0.51898068E-01 E(CORR)= -1.1051017248 Delta=-1.58D-08 + NORM(A)= 0.10265963D+01 + Iteration Nr. 8 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Norm of the A-vectors is 4.5571390D-07 conv= 1.00D-06. + RLE energy= -0.0518981079 + DE(Corr)= -0.51898108E-01 E(CORR)= -1.1051017646 Delta=-3.98D-08 + NORM(A)= 0.10265963D+01 + Iteration Nr. 9 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Norm of the A-vectors is 8.6319493D-08 conv= 1.00D-06. + RLE energy= -0.0518980988 + DE(Corr)= -0.51898103E-01 E(CORR)= -1.1051017590 Delta= 5.57D-09 + NORM(A)= 0.10265963D+01 + CI/CC converged in 9 iterations to DelEn= 5.57D-09 Conv= 1.00D-08 ErrA1= 8.63D-08 Conv= 1.00D-06 + Dominant configurations: + *********************** + Spin Case I J A B Value + ABAB 1 1 2 2 -0.140857D+00 + Largest amplitude= 1.41D-01 + + Z-AMPLITUDE ITERATIONS + + + ====================================== + + EOM-CCSD + + ====================================== + + Processing Closed Shell Singlets + + ***************************************************** + Starting Irrep 1 + Dimension of the space: + Singles AA= 69, Singles BB= 69, Doubles AA= 0, + Doubles AB= 4761, Doubles BB= 0, Total= 4830 + EnOnly = T DoTwo = F, DoSame = F, DoRgt = T, DoLft = F, DoTrip = F, + MSek = 10, InMSek = 10, MConv = 10, MaxMI = 200, Conv = 1.00D-05 + + Right Eigenvector. + + Vector Nr. 1 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 2 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 3 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 4 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 5 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 6 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 7 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 8 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 9 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 10 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 10, NOld= 0, NNew= 10 + Right eigenvalues (eV) at iteration 1 + Root 1 = 10.917527671295 + Root 2 = 14.896762772894 + Root 3 = 18.264435554307 + Root 4 = 18.438746139372 + Root 5 = 18.438746139372 + Root 6 = 23.770560121167 + Root 7 = 24.550489263744 + Root 8 = 24.550489263744 + Root 9 = 33.015994098188 + Root 10 = 36.709357094890 + Right complex eigenvalues found among the MSek states: 2 + Norms of the Right Residuals + Root I= 1 Norm= 4.06D-01 Max= 1.11D-01 + Root I= 2 Norm= 3.34D-01 Max= 1.27D-01 + Root I= 3 Norm= 4.74D-01 Max= 8.44D-02 + Root I= 4 Norm= 3.57D-01 Max= 9.01D-02 + Root I= 5 Norm= 3.57D-01 Max= 9.01D-02 + Root I= 6 Norm= 3.84D-01 Max= 1.15D-01 + Root I= 7 Norm= 3.49D-01 Max= 1.01D-01 + Root I= 8 Norm= 3.49D-01 Max= 1.00D-01 + Root I= 9 Norm= 3.62D-01 Max= 9.18D-02 + Root I= 10 Norm= 4.62D-01 Max= 8.83D-02 + Root I= 11 Norm= 9.68D-01 Max= 7.07D-01 + Root I= 12 Norm= 9.68D-01 Max= 7.23D-01 + New vectors created: 12 + + Right Eigenvector. + + Vector Nr. 11 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 12 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 13 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 14 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 15 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 16 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 17 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 18 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 19 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 20 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 21 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 22 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 22, NOld= 10, NNew= 12 + Right eigenvalues (eV) at iteration 2 + Root 1 = 9.818076596799 + Root 2 = 13.838969353398 + Root 3 = 16.900802191654 + Root 4 = 17.391502229021 + Root 5 = 17.391502229021 + Root 6 = 19.025450275978 + Root 7 = 21.988334981669 + Root 8 = 21.988334981669 + Root 9 = 26.326635499882 + Root 10 = 27.392154490606 + Right complex eigenvalues found among the MSek states: 2 + Norms of the Right Residuals + Root I= 1 Norm= 1.19D-01 Max= 2.29D-02 + Root I= 2 Norm= 1.80D-01 Max= 2.84D-02 + Root I= 3 Norm= 1.85D-01 Max= 2.65D-02 + Root I= 4 Norm= 1.24D-01 Max= 1.97D-02 + Root I= 5 Norm= 1.24D-01 Max= 1.95D-02 + Root I= 6 Norm= 4.90D-01 Max= 1.25D-01 + Root I= 7 Norm= 2.02D-01 Max= 8.83D-02 + Root I= 8 Norm= 2.02D-01 Max= 1.16D-01 + Root I= 9 Norm= 4.64D-01 Max= 1.09D-01 + Root I= 10 Norm= 6.87D-01 Max= 1.74D-01 + Root I= 11 Norm= 9.38D-01 Max= 6.27D-01 + Root I= 12 Norm= 9.38D-01 Max= 6.91D-01 + New vectors created: 12 + + Right Eigenvector. + + Vector Nr. 23 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 24 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 25 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 26 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 27 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 28 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 29 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 30 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 31 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 32 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 33 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 34 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 34, NOld= 22, NNew= 12 + Right eigenvalues (eV) at iteration 3 + Root 1 = 9.768732386094 + Root 2 = 13.660840790180 + Root 3 = 16.059464743850 + Root 4 = 16.690340860208 + Root 5 = 17.296048599982 + Root 6 = 17.296048600124 + Root 7 = 21.369756976852 + Root 8 = 21.369756976852 + Root 9 = 22.842314766482 + Root 10 = 23.543085885834 + Right complex eigenvalues found among the MSek states: 2 + Norms of the Right Residuals + Root I= 1 Norm= 2.10D-02 Max= 2.88D-03 + Root I= 2 Norm= 5.55D-02 Max= 9.19D-03 + Root I= 3 Norm= 1.37D-01 Max= 2.59D-02 + Root I= 4 Norm= 6.61D-02 Max= 1.01D-02 + Root I= 5 Norm= 3.53D-02 Max= 4.49D-03 + Root I= 6 Norm= 3.53D-02 Max= 4.45D-03 + Root I= 7 Norm= 5.94D-02 Max= 1.92D-02 + Root I= 8 Norm= 5.94D-02 Max= 2.09D-02 + Root I= 9 Norm= 1.81D-01 Max= 2.34D-02 + Root I= 10 Norm= 1.70D-01 Max= 5.44D-02 + Root I= 11 Norm= 8.18D-01 Max= 4.37D-01 + Root I= 12 Norm= 8.18D-01 Max= 4.86D-01 + New vectors created: 12 + + Right Eigenvector. + + Vector Nr. 35 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 36 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 37 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 38 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 39 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 40 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 41 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 42 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 43 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 44 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 45 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 46 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 46, NOld= 34, NNew= 12 + Right eigenvalues (eV) at iteration 4 + Root 1 = 9.768041200077 + Root 2 = 13.648746838649 + Root 3 = 15.897057782035 + Root 4 = 16.679014457302 + Root 5 = 17.292497599540 + Root 6 = 17.292497599540 + Root 7 = 21.345156575028 + Root 8 = 21.345156575028 + Root 9 = 22.596871237666 + Root 10 = 23.255241313495 + Right complex eigenvalues found among the MSek states: 2 + Norms of the Right Residuals + Root I= 1 Norm= 3.23D-03 Max= 4.91D-04 + Root I= 2 Norm= 8.42D-03 Max= 1.35D-03 + Root I= 3 Norm= 2.89D-02 Max= 5.34D-03 + Root I= 4 Norm= 1.24D-02 Max= 2.28D-03 + Root I= 5 Norm= 6.32D-03 Max= 1.14D-03 + Root I= 6 Norm= 6.29D-03 Max= 1.10D-03 + Root I= 7 Norm= 1.27D-02 Max= 3.74D-03 + Root I= 8 Norm= 1.27D-02 Max= 3.54D-03 + Root I= 9 Norm= 3.96D-02 Max= 6.03D-03 + Root I= 10 Norm= 7.18D-02 Max= 1.51D-02 + Root I= 11 Norm= 8.30D-01 Max= 4.94D-01 + Root I= 12 Norm= 8.30D-01 Max= 4.08D-01 + New vectors created: 12 + + Right Eigenvector. + + Vector Nr. 47 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 48 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 49 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 50 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 51 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 52 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 53 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 54 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 55 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 56 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 57 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 58 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 58, NOld= 46, NNew= 12 + Right eigenvalues (eV) at iteration 5 + Root 1 = 9.768000092474 + Root 2 = 13.648152123606 + Root 3 = 15.889548550633 + Root 4 = 16.677950152681 + Root 5 = 17.292178591749 + Root 6 = 17.292178591769 + Root 7 = 21.342271856873 + Root 8 = 21.342271856873 + Root 9 = 22.579120174282 + Root 10 = 23.220960683232 + Right complex eigenvalues found among the MSek states: 2 + Norms of the Right Residuals + Root I= 1 Norm= 4.09D-04 Max= 6.85D-05 + Root I= 2 Norm= 1.30D-03 Max= 2.10D-04 + Root I= 3 Norm= 4.27D-03 Max= 6.56D-04 + Root I= 4 Norm= 1.84D-03 Max= 4.53D-04 + Root I= 5 Norm= 1.35D-03 Max= 1.52D-04 + Root I= 6 Norm= 1.35D-03 Max= 1.41D-04 + Root I= 7 Norm= 2.76D-03 Max= 5.59D-04 + Root I= 8 Norm= 2.76D-03 Max= 6.09D-04 + Root I= 9 Norm= 6.74D-03 Max= 1.50D-03 + Root I= 10 Norm= 1.42D-02 Max= 3.44D-03 + Root I= 11 Norm= 8.14D-01 Max= 4.67D-01 + Root I= 12 Norm= 8.14D-01 Max= 4.99D-01 + New vectors created: 12 + + Right Eigenvector. + + Vector Nr. 59 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 60 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 61 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 62 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 63 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 64 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 65 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 66 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 67 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 68 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 69 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 70 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 70, NOld= 58, NNew= 12 + Right eigenvalues (eV) at iteration 6 + Root 1 = 9.767996740334 + Root 2 = 13.648174928125 + Root 3 = 15.889718240116 + Root 4 = 16.678046386142 + Root 5 = 17.292189373383 + Root 6 = 17.292189373383 + Root 7 = 21.341804007483 + Root 8 = 21.341804007483 + Root 9 = 22.578346133197 + Root 10 = 23.219375833493 + Right complex eigenvalues found among the MSek states: 2 + Norms of the Right Residuals + Root I= 1 Norm= 5.09D-05 Max= 6.70D-06 + Root I= 2 Norm= 2.83D-04 Max= 4.50D-05 + Root I= 3 Norm= 7.31D-04 Max= 1.26D-04 + Root I= 4 Norm= 2.82D-04 Max= 4.28D-05 + Root I= 5 Norm= 2.20D-04 Max= 3.83D-05 + Root I= 6 Norm= 2.21D-04 Max= 3.41D-05 + Root I= 7 Norm= 5.36D-04 Max= 8.95D-05 + Root I= 8 Norm= 5.36D-04 Max= 8.12D-05 + Root I= 9 Norm= 1.27D-03 Max= 2.06D-04 + Root I= 10 Norm= 2.29D-03 Max= 3.50D-04 + Root I= 11 Norm= 8.38D-01 Max= 4.15D-01 + Root I= 12 Norm= 8.38D-01 Max= 4.63D-01 + New vectors created: 12 + + Right Eigenvector. + + Vector Nr. 71 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 72 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 73 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 74 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 75 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 76 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 77 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 78 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 79 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 80 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 81 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 82 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 82, NOld= 70, NNew= 12 + Right eigenvalues (eV) at iteration 7 + Root 1 = 9.767995020195 + Root 2 = 13.648172388182 + Root 3 = 15.889783459372 + Root 4 = 16.678042301162 + Root 5 = 17.292197193124 + Root 6 = 17.292197193347 + Root 7 = 21.341826547883 + Root 8 = 21.341826547883 + Root 9 = 22.578020297264 + Root 10 = 23.219402727220 + Right complex eigenvalues found among the MSek states: 2 + Norms of the Right Residuals + Root I= 1 Norm= 6.87D-06 Max= 1.04D-06 + Root I= 2 Norm= 5.00D-05 Max= 6.10D-06 + Root I= 3 Norm= 1.42D-04 Max= 2.09D-05 + Root I= 4 Norm= 3.24D-05 Max= 5.24D-06 + Root I= 5 Norm= 5.64D-05 Max= 9.31D-06 + Root I= 6 Norm= 5.64D-05 Max= 9.31D-06 + Root I= 7 Norm= 4.92D-05 Max= 1.25D-05 + Root I= 8 Norm= 4.92D-05 Max= 1.21D-05 + Root I= 9 Norm= 2.08D-04 Max= 3.57D-05 + Root I= 10 Norm= 5.25D-04 Max= 9.52D-05 + Root I= 11 Norm= 8.10D-01 Max= 4.78D-01 + Root I= 12 Norm= 8.10D-01 Max= 4.96D-01 + New vectors created: 11 + + Right Eigenvector. + + Vector Nr. 83 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 84 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 85 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 86 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 87 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 88 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 89 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 90 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 91 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 92 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 93 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 93, NOld= 82, NNew= 11 + Right eigenvalues (eV) at iteration 8 + Root 1 = 9.767995033794 + Root 2 = 13.648174811345 + Root 3 = 15.889796854904 + Root 4 = 16.678041148866 + Root 5 = 17.292199148211 + Root 6 = 17.292199148267 + Root 7 = 21.341824515201 + Root 8 = 21.341824515201 + Root 9 = 22.577987078808 + Root 10 = 23.219399205303 + Right complex eigenvalues found among the MSek states: 2 + Norms of the Right Residuals + Root I= 1 Norm= 5.86D-06 Max= 6.96D-07 + Root I= 2 Norm= 5.97D-06 Max= 9.85D-07 + Root I= 3 Norm= 1.83D-05 Max= 3.55D-06 + Root I= 4 Norm= 4.15D-06 Max= 6.89D-07 + Root I= 5 Norm= 8.72D-06 Max= 1.09D-06 + Root I= 6 Norm= 8.72D-06 Max= 1.07D-06 + Root I= 7 Norm= 6.77D-06 Max= 1.35D-06 + Root I= 8 Norm= 6.77D-06 Max= 1.03D-06 + Root I= 9 Norm= 2.88D-05 Max= 5.33D-06 + Root I= 10 Norm= 1.03D-04 Max= 2.35D-05 + Root I= 11 Norm= 8.77D-01 Max= 5.48D-01 + Root I= 12 Norm= 8.77D-01 Max= 4.26D-01 + New vectors created: 9 + + Right Eigenvector. + + Vector Nr. 94 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 95 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 96 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 97 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 98 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 99 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 100 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 101 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 102 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 102, NOld= 93, NNew= 9 + Right eigenvalues (eV) at iteration 9 + Root 1 = 9.767995027200 + Root 2 = 13.648175046817 + Root 3 = 15.889797415727 + Root 4 = 16.678040972314 + Root 5 = 17.292199475890 + Root 6 = 17.292199475890 + Root 7 = 21.341824588408 + Root 8 = 21.341824588408 + Root 9 = 22.577982703504 + Root 10 = 23.219398212632 + Norms of the Right Residuals + Root I= 1 Norm= 5.84D-06 Max= 6.88D-07 + Root I= 2 Norm= 2.28D-06 Max= 3.46D-07 + Root I= 3 Norm= 2.03D-06 Max= 5.95D-07 + Root I= 4 Norm= 2.08D-06 Max= 3.23D-07 + Root I= 5 Norm= 1.37D-06 Max= 1.64D-07 + Root I= 6 Norm= 1.37D-06 Max= 1.53D-07 + Root I= 7 Norm= 8.54D-07 Max= 1.69D-07 + Root I= 8 Norm= 8.64D-07 Max= 1.58D-07 + Root I= 9 Norm= 4.97D-06 Max= 7.92D-07 + Root I= 10 Norm= 2.00D-05 Max= 5.67D-06 + New vectors created: 6 + + Right Eigenvector. + + Vector Nr. 103 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 104 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 105 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 106 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 107 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 108 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 108, NOld= 102, NNew= 6 + Right eigenvalues (eV) at iteration 10 + Root 1 = 9.767995010598 + Root 2 = 13.648175032447 + Root 3 = 15.889797418159 + Root 4 = 16.678040939989 + Root 5 = 17.292199494079 + Root 6 = 17.292199494480 + Root 7 = 21.341824668958 + Root 8 = 21.341824668958 + Root 9 = 22.577982124276 + Root 10 = 23.219397549853 + Norms of the Right Residuals + Root I= 1 Norm= 5.83D-06 Max= 6.62D-07 + Root I= 2 Norm= 2.18D-06 Max= 3.07D-07 + Root I= 3 Norm= 2.02D-06 Max= 5.86D-07 + Root I= 4 Norm= 2.05D-06 Max= 3.22D-07 + Root I= 5 Norm= 2.32D-07 Max= 3.14D-08 + Root I= 6 Norm= 1.65D-07 Max= 2.66D-08 + Root I= 7 Norm= 2.48D-07 Max= 3.14D-08 + Root I= 8 Norm= 2.58D-07 Max= 3.57D-08 + Root I= 9 Norm= 4.68D-07 Max= 6.48D-08 + Root I= 10 Norm= 4.21D-06 Max= 1.39D-06 + New vectors created: 4 + + Right Eigenvector. + + Vector Nr. 109 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 110 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 111 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 112 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 112, NOld= 108, NNew= 4 + Right eigenvalues (eV) at iteration 11 + Root 1 = 9.767995010598 + Root 2 = 13.648175032447 + Root 3 = 15.889797418160 + Root 4 = 16.678040939989 + Root 5 = 17.292199501500 + Root 6 = 17.292199503001 + Root 7 = 21.341824671761 + Root 8 = 21.341824672582 + Root 9 = 22.577982124275 + Root 10 = 23.219397549853 + Norms of the Right Residuals + Root I= 1 Norm= 5.83D-06 Max= 6.62D-07 + Root I= 2 Norm= 2.18D-06 Max= 3.07D-07 + Root I= 3 Norm= 2.02D-06 Max= 5.86D-07 + Root I= 4 Norm= 2.05D-06 Max= 3.22D-07 + Root I= 5 Norm= 1.55D-07 Max= 2.28D-08 + Root I= 6 Norm= 1.33D-07 Max= 2.78D-08 + Root I= 7 Norm= 1.73D-07 Max= 2.40D-08 + Root I= 8 Norm= 1.42D-07 Max= 2.41D-08 + Root I= 9 Norm= 4.68D-07 Max= 6.48D-08 + Root I= 10 Norm= 4.21D-06 Max= 1.39D-06 + New vectors created: 3 + + Right Eigenvector. + + Vector Nr. 113 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 114 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 115 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 115, NOld= 112, NNew= 3 + Right eigenvalues (eV) at iteration 12 + Root 1 = 9.767995010598 + Root 2 = 13.648175032447 + Root 3 = 15.889797418160 + Root 4 = 16.678040939989 + Root 5 = 17.292199503661 + Root 6 = 17.292199503864 + Root 7 = 21.341824672518 + Root 8 = 21.341824672518 + Root 9 = 22.577982124276 + Root 10 = 23.219397549853 + Norms of the Right Residuals + Root I= 1 Norm= 5.83D-06 Max= 6.62D-07 + Root I= 2 Norm= 2.18D-06 Max= 3.07D-07 + Root I= 3 Norm= 2.02D-06 Max= 5.86D-07 + Root I= 4 Norm= 2.05D-06 Max= 3.22D-07 + Root I= 5 Norm= 2.33D-07 Max= 4.08D-08 + Root I= 6 Norm= 2.24D-07 Max= 4.21D-08 + Root I= 7 Norm= 2.71D-07 Max= 4.02D-08 + Root I= 8 Norm= 1.94D-07 Max= 2.89D-08 + Root I= 9 Norm= 4.68D-07 Max= 6.48D-08 + Root I= 10 Norm= 4.21D-06 Max= 1.39D-06 + New vectors created: 3 + + Right Eigenvector. + + Vector Nr. 116 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 117 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 118 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 118, NOld= 115, NNew= 3 + Right eigenvalues (eV) at iteration 13 + Root 1 = 9.767995010598 + Root 2 = 13.648175032447 + Root 3 = 15.889797418160 + Root 4 = 16.678040939989 + Root 5 = 17.292199503610 + Root 6 = 17.292199505089 + Root 7 = 21.341824672573 + Root 8 = 21.341824673827 + Root 9 = 22.577982124276 + Root 10 = 23.219397549853 + Norms of the Right Residuals + Root I= 1 Norm= 5.83D-06 Max= 6.62D-07 + Root I= 2 Norm= 2.18D-06 Max= 3.07D-07 + Root I= 3 Norm= 2.02D-06 Max= 5.86D-07 + Root I= 4 Norm= 2.05D-06 Max= 3.22D-07 + Root I= 5 Norm= 1.24D-07 Max= 2.07D-08 + Root I= 6 Norm= 9.82D-08 Max= 1.59D-08 + Root I= 7 Norm= 1.53D-07 Max= 2.33D-08 + Root I= 8 Norm= 8.71D-08 Max= 1.35D-08 + Root I= 9 Norm= 4.68D-07 Max= 6.48D-08 + Root I= 10 Norm= 4.21D-06 Max= 1.39D-06 + New vectors created: 1 + + Right Eigenvector. + + Vector Nr. 119 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 119, NOld= 118, NNew= 1 + Right eigenvalues (eV) at iteration 14 + Root 1 = 9.767995010598 + Root 2 = 13.648175032447 + Root 3 = 15.889797418160 + Root 4 = 16.678040939989 + Root 5 = 17.292199504542 + Root 6 = 17.292199505083 + Root 7 = 21.341824672573 + Root 8 = 21.341824673827 + Root 9 = 22.577982124276 + Root 10 = 23.219397549853 + Norms of the Right Residuals + Root I= 1 Norm= 5.83D-06 Max= 6.62D-07 + Root I= 2 Norm= 2.18D-06 Max= 3.07D-07 + Root I= 3 Norm= 2.02D-06 Max= 5.86D-07 + Root I= 4 Norm= 2.05D-06 Max= 3.22D-07 + Root I= 5 Norm= 1.22D-07 Max= 1.85D-08 + Root I= 6 Norm= 9.96D-08 Max= 1.49D-08 + Root I= 7 Norm= 1.53D-07 Max= 2.33D-08 + Root I= 8 Norm= 8.71D-08 Max= 1.35D-08 + Root I= 9 Norm= 4.68D-07 Max= 6.48D-08 + Root I= 10 Norm= 4.21D-06 Max= 1.39D-06 + New vectors created: 1 + + Right Eigenvector. + + Vector Nr. 120 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 120, NOld= 119, NNew= 1 + Right eigenvalues (eV) at iteration 15 + Root 1 = 9.767995010598 + Root 2 = 13.648175032447 + Root 3 = 15.889797418159 + Root 4 = 16.678040939989 + Root 5 = 17.292199505071 + Root 6 = 17.292199505071 + Root 7 = 21.341824672573 + Root 8 = 21.341824673827 + Root 9 = 22.577982124276 + Root 10 = 23.219397549853 + Norms of the Right Residuals + Root I= 1 Norm= 5.83D-06 Max= 6.62D-07 + Root I= 2 Norm= 2.18D-06 Max= 3.07D-07 + Root I= 3 Norm= 2.02D-06 Max= 5.86D-07 + Root I= 4 Norm= 2.05D-06 Max= 3.22D-07 + Root I= 5 Norm= 1.21D-07 Max= 2.83D-08 + Root I= 6 Norm= 1.17D-07 Max= 1.72D-08 + Root I= 7 Norm= 1.53D-07 Max= 2.33D-08 + Root I= 8 Norm= 8.71D-08 Max= 1.35D-08 + Root I= 9 Norm= 4.68D-07 Max= 6.48D-08 + Root I= 10 Norm= 4.21D-06 Max= 1.39D-06 + New vectors created: 0 + Final Eigenvalues for Irrep 1: + Root Hartree eV nm + 1 0.358967227124 9.767995010598 126.929003759194 + 2 0.501561225347 13.648175032447 90.843052091024 + 3 0.583939335817 15.889797418159 78.027544517532 + 4 0.612906753493 16.678040939989 74.339778867387 + 5 0.635476666447 17.292199505071 71.699489417550 + 6 0.635476666447 17.292199505071 71.699489417550 + 7 0.784297659465 21.341824672573 58.094464481914 + 8 0.784297659511 21.341824673827 58.094464478498 + 9 0.829725611900 22.577982124276 54.913759280858 + 10 0.853297196089 23.219397549853 53.396815001682 + + ============================================== + + EOM-CCSD transition properties + + ============================================== + + Excitation energies and oscillator strengths: + + ---------------------------------------------- + Excited State 1: Singlet-A 9.7680 eV 126.93 nm f=? + Right Eigenvector + Alpha Singles Amplitudes + I SymI A SymA Value + 1 1 2 1 -0.693252 + Beta Singles Amplitudes + I SymI A SymA Value + 1 1 2 1 -0.693252 + + ---------------------------------------------- + Excited State 2: Singlet-A 13.6482 eV 90.84 nm f=? + Right Eigenvector + Alpha Singles Amplitudes + I SymI A SymA Value + 1 1 3 1 -0.664724 + Beta Singles Amplitudes + I SymI A SymA Value + 1 1 3 1 -0.664724 + Alpha-Beta Doubles Amplitudes + I SymI J SymJ A SymA B SymB Value + 1 1 1 1 2 1 2 1 0.158526 + 1 1 1 1 2 1 4 1 -0.136061 + 1 1 1 1 3 1 3 1 -0.152057 + 1 1 1 1 4 1 2 1 -0.136061 + 1 1 1 1 4 1 4 1 0.102770 + + ---------------------------------------------- + Excited State 3: Singlet-A 15.8898 eV 78.03 nm f=? + Right Eigenvector + Alpha Singles Amplitudes + I SymI A SymA Value + 1 1 3 1 -0.164063 + 1 1 7 1 0.207017 + Beta Singles Amplitudes + I SymI A SymA Value + 1 1 3 1 -0.164063 + 1 1 7 1 0.207017 + Alpha-Beta Doubles Amplitudes + I SymI J SymJ A SymA B SymB Value + 1 1 1 1 2 1 2 1 -0.837901 + 1 1 1 1 2 1 4 1 0.261583 + 1 1 1 1 4 1 2 1 0.261583 + + ---------------------------------------------- + Excited State 4: Singlet-A 16.6780 eV 74.34 nm f=? + Right Eigenvector + Alpha Singles Amplitudes + I SymI A SymA Value + 1 1 4 1 -0.658382 + Beta Singles Amplitudes + I SymI A SymA Value + 1 1 4 1 -0.658382 + Alpha-Beta Doubles Amplitudes + I SymI J SymJ A SymA B SymB Value + 1 1 1 1 2 1 3 1 -0.222133 + 1 1 1 1 3 1 2 1 -0.222133 + + ---------------------------------------------- + Excited State 5: Singlet-A 17.2922 eV 71.70 nm f=? + Right Eigenvector + Alpha Singles Amplitudes + I SymI A SymA Value + 1 1 5 1 -0.183785 + 1 1 6 1 -0.666371 + Beta Singles Amplitudes + I SymI A SymA Value + 1 1 5 1 -0.183785 + 1 1 6 1 -0.666371 + + ---------------------------------------------- + Excited State 6: Singlet-A 17.2922 eV 71.70 nm f=? + Right Eigenvector + Alpha Singles Amplitudes + I SymI A SymA Value + 1 1 5 1 0.566027 + 1 1 6 1 -0.396787 + Beta Singles Amplitudes + I SymI A SymA Value + 1 1 5 1 0.566027 + 1 1 6 1 -0.396787 + + ---------------------------------------------- + Excited State 7: Singlet-A 21.3418 eV 58.09 nm f=? + Right Eigenvector + Alpha Singles Amplitudes + I SymI A SymA Value + 1 1 8 1 0.515187 + 1 1 9 1 0.145568 + Beta Singles Amplitudes + I SymI A SymA Value + 1 1 8 1 0.515187 + 1 1 9 1 0.145568 + Alpha-Beta Doubles Amplitudes + I SymI J SymJ A SymA B SymB Value + 1 1 1 1 2 1 5 1 0.259236 + 1 1 1 1 2 1 6 1 -0.321167 + 1 1 1 1 4 1 5 1 -0.117100 + 1 1 1 1 4 1 6 1 0.145075 + 1 1 1 1 5 1 2 1 0.259236 + 1 1 1 1 5 1 4 1 -0.117100 + 1 1 1 1 6 1 2 1 -0.321167 + 1 1 1 1 6 1 4 1 0.145075 + + ---------------------------------------------- + Excited State 8: Singlet-A 21.3418 eV 58.09 nm f=? + Right Eigenvector + Alpha Singles Amplitudes + I SymI A SymA Value + 1 1 9 1 0.529674 + Beta Singles Amplitudes + I SymI A SymA Value + 1 1 9 1 0.529674 + Alpha-Beta Doubles Amplitudes + I SymI J SymJ A SymA B SymB Value + 1 1 1 1 2 1 5 1 -0.284988 + 1 1 1 1 2 1 6 1 -0.298552 + 1 1 1 1 4 1 5 1 0.128733 + 1 1 1 1 4 1 6 1 0.134860 + 1 1 1 1 5 1 2 1 -0.284988 + 1 1 1 1 5 1 4 1 0.128733 + 1 1 1 1 6 1 2 1 -0.298552 + 1 1 1 1 6 1 4 1 0.134860 + + ---------------------------------------------- + Excited State 9: Singlet-A 22.5780 eV 54.91 nm f=? + Right Eigenvector + Alpha Singles Amplitudes + I SymI A SymA Value + 1 1 4 1 0.222390 + Beta Singles Amplitudes + I SymI A SymA Value + 1 1 4 1 0.222390 + Alpha-Beta Doubles Amplitudes + I SymI J SymJ A SymA B SymB Value + 1 1 1 1 2 1 3 1 -0.563014 + 1 1 1 1 3 1 2 1 -0.563014 + 1 1 1 1 3 1 4 1 0.320735 + 1 1 1 1 4 1 3 1 0.320735 + + ---------------------------------------------- + Excited State 10: Singlet-A 23.2194 eV 53.40 nm f=? + Right Eigenvector + Alpha Singles Amplitudes + I SymI A SymA Value + 1 1 7 1 -0.629888 + Beta Singles Amplitudes + I SymI A SymA Value + 1 1 7 1 -0.629888 + Alpha-Beta Doubles Amplitudes + I SymI J SymJ A SymA B SymB Value + 1 1 1 1 2 1 2 1 -0.355770 + 1 1 1 1 4 1 4 1 0.160934 + Total Energy, E(EOM-CCSD) = -0.251804562923 + SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=2 NState= 10 LETran= 350. + Discarding MO integrals. + Leave Link 913 at Fri Dec 4 12:29:23 2020, MaxMem= 33554432 cpu: 7.6 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l108.exe) + Variable Step Value + -------- ---- ----------- + 1 16 2.456644 + Leave Link 108 at Fri Dec 4 12:29:24 2020, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe) + --------------------------------------------------------------------------------------------------- + Z-MATRIX (ANGSTROMS AND DEGREES) + CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J + --------------------------------------------------------------------------------------------------- + 1 1 H + 2 2 H 1 1.300000( 1) + --------------------------------------------------------------------------------------------------- + Z-Matrix orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 0.000000 0.000000 1.300000 + --------------------------------------------------------------------- + Symmetry turned off by external request. + Stoichiometry H2 + Framework group D*H[C*(H.H)] + Deg. of freedom 1 + Full point group D*H NOp 8 + Rotational constants (GHZ): 0.0000000 593.4379885 593.4379885 + Leave Link 202 at Fri Dec 4 12:29:24 2020, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) + Standard basis: CC-pVQZ (6D, 10F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + 70 basis functions, 74 primitive gaussians, 70 cartesian basis functions + 1 alpha electrons 1 beta electrons + nuclear repulsion energy 0.4070593912 Hartrees. + IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 + IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 + NAtoms= 2 NActive= 2 NUniq= 2 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 1 integral format. + Two-electron integral symmetry is turned off. + Leave Link 301 at Fri Dec 4 12:29:24 2020, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + NBasis= 70 RedAO= T EigKep= 5.70D-04 NBF= 70 + NBsUse= 70 1.00D-06 EigRej= -1.00D+00 NBFU= 70 + Leave Link 302 at Fri Dec 4 12:29:24 2020, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l308.exe) + Leave Link 308 at Fri Dec 4 12:29:24 2020, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Fri Dec 4 12:29:24 2020, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) + Initial guess from the checkpoint file: "./Gau-33080.chk" + B after Tr= 0.000000 0.000000 0.047243 + Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. + Guess basis will be translated and rotated to current coordinates. + JPrj=2 DoOrth=T DoCkMO=T. + Generating alternative initial guess. + ExpMin= 8.99D-02 ExpMax= 8.26D+01 ExpMxC= 8.26D+01 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 + Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Harris En= -1.10500819398348 + Leave Link 401 at Fri Dec 4 12:29:24 2020, MaxMem= 33554432 cpu: 0.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe) + Closed shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + Two-electron integral symmetry not used. + Keep R1 ints in memory in canonical form, NReq=5071905. + IVT= 34094 IEndB= 34094 NGot= 33554432 MDV= 30431484 + LenX= 30431484 LenY= 30426143 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 2485 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + + Cycle 1 Pass 1 IDiag 1: + E= -1.04308060088492 + DIIS: error= 3.57D-03 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -1.04308060088492 IErMin= 1 ErrMin= 3.57D-03 + ErrMax= 3.57D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.28D-05 BMatP= 9.28D-05 + IDIUse=3 WtCom= 9.64D-01 WtEn= 3.57D-02 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 1.886 Goal= None Shift= 0.000 + GapD= 1.886 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. + RMSDP=8.16D-05 MaxDP=1.50D-03 OVMax= 6.57D-03 + + Cycle 2 Pass 1 IDiag 1: + E= -1.04319261305248 Delta-E= -0.000112012168 Rises=F Damp=F + DIIS: error= 5.57D-04 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -1.04319261305248 IErMin= 2 ErrMin= 5.57D-04 + ErrMax= 5.57D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.68D-06 BMatP= 9.28D-05 + IDIUse=3 WtCom= 9.94D-01 WtEn= 5.57D-03 + Coeff-Com: -0.125D+00 0.112D+01 + Coeff-En: 0.000D+00 0.100D+01 + Coeff: -0.124D+00 0.112D+01 + Gap= 0.530 Goal= None Shift= 0.000 + RMSDP=2.60D-05 MaxDP=5.43D-04 DE=-1.12D-04 OVMax= 1.53D-03 + + Cycle 3 Pass 1 IDiag 1: + E= -1.04319659213269 Delta-E= -0.000003979080 Rises=F Damp=F + DIIS: error= 3.88D-05 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -1.04319659213269 IErMin= 3 ErrMin= 3.88D-05 + ErrMax= 3.88D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.45D-08 BMatP= 1.68D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.231D-01-0.243D+00 0.122D+01 + Coeff: 0.231D-01-0.243D+00 0.122D+01 + Gap= 0.530 Goal= None Shift= 0.000 + RMSDP=6.17D-06 MaxDP=1.65D-04 DE=-3.98D-06 OVMax= 2.41D-04 + + Cycle 4 Pass 1 IDiag 1: + E= -1.04319666863221 Delta-E= -0.000000076500 Rises=F Damp=F + DIIS: error= 3.93D-06 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -1.04319666863221 IErMin= 4 ErrMin= 3.93D-06 + ErrMax= 3.93D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.07D-10 BMatP= 2.45D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.305D-02 0.352D-01-0.229D+00 0.120D+01 + Coeff: -0.305D-02 0.352D-01-0.229D+00 0.120D+01 + Gap= 0.530 Goal= None Shift= 0.000 + RMSDP=8.30D-07 MaxDP=2.42D-05 DE=-7.65D-08 OVMax= 2.05D-05 + + Cycle 5 Pass 1 IDiag 1: + E= -1.04319666918920 Delta-E= -0.000000000557 Rises=F Damp=F + DIIS: error= 2.00D-07 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -1.04319666918920 IErMin= 5 ErrMin= 2.00D-07 + ErrMax= 2.00D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.98D-13 BMatP= 2.07D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.247D-03-0.300D-02 0.211D-01-0.141D+00 0.112D+01 + Coeff: 0.247D-03-0.300D-02 0.211D-01-0.141D+00 0.112D+01 + Gap= 0.530 Goal= None Shift= 0.000 + RMSDP=4.37D-08 MaxDP=1.27D-06 DE=-5.57D-10 OVMax= 7.17D-07 + + Cycle 6 Pass 1 IDiag 1: + E= -1.04319666919004 Delta-E= -0.000000000001 Rises=F Damp=F + DIIS: error= 6.48D-09 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -1.04319666919004 IErMin= 6 ErrMin= 6.48D-09 + ErrMax= 6.48D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.45D-16 BMatP= 3.98D-13 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.158D-04 0.193D-03-0.140D-02 0.101D-01-0.103D+00 0.109D+01 + Coeff: -0.158D-04 0.193D-03-0.140D-02 0.101D-01-0.103D+00 0.109D+01 + Gap= 0.530 Goal= None Shift= 0.000 + RMSDP=1.22D-09 MaxDP=1.71D-08 DE=-8.39D-13 OVMax= 2.47D-08 + + SCF Done: E(RHF) = -1.04319666919 A.U. after 6 cycles + NFock= 6 Conv=0.12D-08 -V/T= 2.3290 + KE= 7.849549475718D-01 PE=-2.746360999956D+00 EE= 5.111499919710D-01 + Leave Link 502 at Fri Dec 4 12:29:25 2020, MaxMem= 33554432 cpu: 0.3 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) + Range of M.O.s used for correlation: 1 70 + NBasis= 70 NAE= 1 NBE= 1 NFC= 0 NFV= 0 + NROrb= 70 NOA= 1 NOB= 1 NVA= 69 NVB= 69 + + **** Warning!!: The largest alpha MO coefficient is 0.16342131D+02 + + Leave Link 801 at Fri Dec 4 12:29:25 2020, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l914.exe) + RHF ground state + Change in basis so generating new CIS guesses. + MDV= 33554432 DFT=F DoStab=F Mixed=F DoRPA=F DoScal=F NonHer=F + Keep R1, R2, and R3 ints in memory in canonical form, NReq=11207707. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 2485 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Making orbital integer symmetry assigments: + 40 initial guesses have been made. + Convergence on wavefunction: 0.001000000000000 + Davidson Disk Diagonalization: ConvIn= 1.00D-03 SkipCon=T Conv= 1.00D-03. + Max sub-space: 200 roots to seek: 40 dimension of matrix: 138 + Iteration 1 Dimension 40 NMult 0 NNew 40 + CISAX will form 40 AO SS matrices at one time. + NMat= 40 NSing= 40 JSym2X= 0. + New state 4 was old state 5 + New state 5 was old state 4 + New state 7 was old state 8 + New state 8 was old state 7 + Excitation Energies [eV] at current iteration: + Root 1 : 9.226769843630306 + Root 2 : 13.440868481938650 + Root 3 : 16.468597452317020 + Root 4 : 16.921294708099310 + Root 5 : 16.921294708099530 + Root 6 : 21.937207922656240 + Root 7 : 22.832533090966240 + Root 8 : 22.832533090966470 + Root 9 : 31.195820083089890 + Root 10 : 35.326813981061600 + Root 11 : 37.617448511692350 + Root 12 : 49.587807501319530 + Root 13 : 49.587807501319910 + Root 14 : 50.470598775923190 + Root 15 : 54.449975257888530 + Root 16 : 54.449975257888570 + Root 17 : 57.024307223825650 + Root 18 : 57.024307223825810 + Root 19 : 58.320552636976590 + Root 20 : 58.320552636976760 + Root 21 : 64.080396524782590 + Root 22 : 64.080396524782660 + Root 23 : 67.216215376566310 + Root 24 : 77.170832283577580 + Root 25 : 80.353666099492240 + Root 26 : 80.353666099492320 + Root 27 : 85.663500626161070 + Root 28 : 86.742813036236360 + Root 29 : 109.866279735579100 + Root 30 : 120.988564991490200 + Root 31 : 121.407245265349200 + Root 32 : 121.407245265351700 + Root 33 : 124.891606577799500 + Root 34 : 124.891606577799800 + Root 35 : 138.390596957108000 + Root 36 : 154.076024795011800 + Root 37 : 154.076024795011800 + Root 38 : 155.003088133728700 + Root 39 : 155.003088133728700 + Root 40 : 162.472816637343000 + Iteration 2 Dimension 64 NMult 40 NNew 24 + CISAX will form 24 AO SS matrices at one time. + NMat= 24 NSing= 24 JSym2X= 0. + Root 1 has converged. + Root 2 has converged. + Root 3 has converged. + New state 4 was old state 5 + Root 4 not converged, maximum delta is 0.110956191592242 + New state 5 was old state 4 + Root 5 not converged, maximum delta is 0.110956191592242 + Root 6 has converged. + Root 7 not converged, maximum delta is 0.026955611922547 + Root 8 not converged, maximum delta is 0.026955611922547 + Root 9 has converged. + Root 10 has converged. + Excitation Energies [eV] at current iteration: + Root 1 : 9.226725666717858 Change is -0.000044176912450 + Root 2 : 13.440822540438360 Change is -0.000045941500285 + Root 3 : 16.468496523916810 Change is -0.000100928400208 + Root 4 : 16.921275599924210 Change is -0.000019108175325 + Root 5 : 16.921275599924230 Change is -0.000019108175083 + Root 6 : 21.937177659177870 Change is -0.000030263478373 + Root 7 : 22.832520190224220 Change is -0.000012900742021 + Root 8 : 22.832520190224620 Change is -0.000012900741849 + Root 9 : 31.195787266152710 Change is -0.000032816937174 + Root 10 : 35.326651937137890 Change is -0.000162043923708 + Root 11 : 37.617293993968560 Change is -0.000154517723795 + Root 12 : 49.587576455510920 Change is -0.000231045808611 + Root 13 : 49.587576455511280 Change is -0.000231045808630 + Root 14 : 50.470368558590300 Change is -0.000230217332886 + Root 15 : 54.449745347079410 Change is -0.000229910809129 + Root 16 : 54.449745347079440 Change is -0.000229910809129 + Root 17 : 57.024193090535630 Change is -0.000114133290181 + Root 18 : 57.024193090535700 Change is -0.000114133289951 + Root 19 : 58.320394339028550 Change is -0.000158297948037 + Root 20 : 58.320394339028620 Change is -0.000158297948146 + Root 21 : 64.080072679174630 Change is -0.000323845607953 + Root 22 : 64.080072679174800 Change is -0.000323845607857 + Root 23 : 67.216108002320960 Change is -0.000107374245344 + Root 24 : 77.170034378780500 Change is -0.000797904797078 + Root 25 : 80.353343637834610 Change is -0.000322461657629 + Root 26 : 80.353343637834730 Change is -0.000322461657580 + Root 27 : 85.662223414426190 Change is -0.001277211734872 + Root 28 : 86.741942423497860 Change is -0.000870612738496 + Root 29 : 109.865648377307400 Change is -0.000631358271696 + Root 30 : 120.987662478949300 Change is -0.000902512540915 + Root 31 : 121.406409688626400 Change is -0.000835576722803 + Root 32 : 121.406409688629200 Change is -0.000835576722537 + Root 33 : 124.890747612500800 Change is -0.000858965298642 + Root 34 : 124.890747612500900 Change is -0.000858965298932 + Root 35 : 138.389779713868700 Change is -0.000817243239296 + Root 36 : 154.076000568848000 Change is -0.000024226163863 + Root 37 : 154.076000568848100 Change is -0.000024226163766 + Root 38 : 155.002928959660000 Change is -0.000159174068702 + Root 39 : 155.002928959660300 Change is -0.000159174068461 + Root 40 : 162.472816637343000 Change is 0.000000000000024 + Convergence achieved on expansion vectors. + *********************************************************************** + Excited states from singles matrix: + *********************************************************************** + + 1PDM for each excited state written to RWF 633 + Ground to excited state transition densities written to RWF 633 + Ground to excited state transition electric dipole moments (Au): + state X Y Z Dip. S. Osc. + 1 0.0000 0.0000 1.9285 3.7191 0.8407 + 2 0.0000 0.0000 0.0000 0.0000 0.0000 + 3 0.0000 0.0000 -0.5034 0.2534 0.1023 + 4 1.1531 0.7751 0.0000 1.9305 0.8003 + 5 -0.7751 1.1531 0.0000 1.9305 0.8003 + 6 0.0000 0.0000 0.0000 0.0000 0.0000 + 7 0.0000 0.0000 0.0000 0.0000 0.0000 + 8 0.0000 0.0000 0.0000 0.0000 0.0000 + 9 0.0000 0.0000 -0.1005 0.0101 0.0077 + 10 0.0000 0.0000 0.0000 0.0000 0.0000 + Ground to excited state transition velocity dipole moments (Au): + state X Y Z Dip. S. Osc. + 1 0.0000 0.0000 -0.4553 0.2073 0.4075 + 2 0.0000 0.0000 0.0000 0.0000 0.0000 + 3 0.0000 0.0000 0.1512 0.0229 0.0252 + 4 -0.5497 -0.3695 0.0000 0.4387 0.4703 + 5 0.3695 -0.5497 0.0000 0.4387 0.4703 + 6 0.0000 0.0000 0.0000 0.0000 0.0000 + 7 0.0000 0.0000 0.0000 0.0000 0.0000 + 8 0.0000 0.0000 0.0000 0.0000 0.0000 + 9 0.0000 0.0000 0.1505 0.0226 0.0132 + 10 0.0000 0.0000 0.0000 0.0000 0.0000 + Ground to excited state transition magnetic dipole moments (Au): + state X Y Z + 1 0.0000 0.0000 0.0000 + 2 0.0000 0.0000 0.0000 + 3 0.0000 0.0000 0.0000 + 4 0.4539 -0.6752 0.0000 + 5 0.6752 0.4539 0.0000 + 6 0.0000 0.0000 0.0000 + 7 0.0776 0.4266 0.0000 + 8 -0.4266 0.0776 0.0000 + 9 0.0000 0.0000 0.0000 + 10 0.0000 0.0000 0.0000 + Ground to excited state transition velocity quadrupole moments (Au): + state XX YY ZZ XY XZ YZ + 1 0.0000 0.0000 -1.1184 0.0000 0.0000 0.0000 + 2 -0.8268 -0.8268 -0.6926 0.0000 0.0000 0.0000 + 3 0.0000 0.0000 0.3715 0.0000 0.0000 0.0000 + 4 0.0000 0.0000 0.0000 0.0000 -0.6752 -0.4539 + 5 0.0000 0.0000 0.0000 0.0000 0.4539 -0.6752 + 6 -0.3667 -0.3667 1.8818 0.0000 0.0000 0.0000 + 7 0.0000 0.0000 0.0000 0.0000 1.2887 -0.2345 + 8 0.0000 0.0000 0.0000 0.0000 0.2345 1.2887 + 9 0.0000 0.0000 0.3697 0.0000 0.0000 0.0000 + 10 0.4596 0.4596 0.0035 0.0000 0.0000 0.0000 + <0|del|b> * + <0|del|b> * + Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss) + state XX YY ZZ R(velocity) E-M Angle + 1 0.0000 0.0000 0.0000 0.0000 90.00 + 2 0.0000 0.0000 0.0000 0.0000 90.00 + 3 0.0000 0.0000 0.0000 0.0000 90.00 + 4 0.0000 0.0000 0.0000 0.0000 90.00 + 5 0.0000 0.0000 0.0000 0.0000 90.00 + 6 0.0000 0.0000 0.0000 0.0000 90.00 + 7 0.0000 0.0000 0.0000 0.0000 90.00 + 8 0.0000 0.0000 0.0000 0.0000 90.00 + 9 0.0000 0.0000 0.0000 0.0000 90.00 + 10 0.0000 0.0000 0.0000 0.0000 90.00 + 1/2[<0|r|b>* + (<0|rxdel|b>*)*] + Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss) + state XX YY ZZ R(length) + 1 0.0000 0.0000 0.0000 0.0000 + 2 0.0000 0.0000 0.0000 0.0000 + 3 0.0000 0.0000 0.0000 0.0000 + 4 -370.0902 370.0902 0.0000 0.0000 + 5 370.0902 -370.0902 0.0000 0.0000 + 6 0.0000 0.0000 0.0000 0.0000 + 7 0.0000 0.0000 0.0000 0.0000 + 8 0.0000 0.0000 0.0000 0.0000 + 9 0.0000 0.0000 0.0000 0.0000 + 10 0.0000 0.0000 0.0000 0.0000 + 1/2[<0|del|b>* + (<0|r|b>*)*] (Au) + state X Y Z Dip. S. Osc.(frdel) + 1 0.0000 0.0000 -0.8780 0.8780 0.5853 + 2 0.0000 0.0000 0.0000 0.0000 0.0000 + 3 0.0000 0.0000 -0.0761 0.0761 0.0508 + 4 -0.6338 -0.2864 0.0000 0.9202 0.6135 + 5 -0.2864 -0.6338 0.0000 0.9202 0.6135 + 6 0.0000 0.0000 0.0000 0.0000 0.0000 + 7 0.0000 0.0000 0.0000 0.0000 0.0000 + 8 0.0000 0.0000 0.0000 0.0000 0.0000 + 9 0.0000 0.0000 -0.0151 0.0151 0.0101 + 10 0.0000 0.0000 0.0000 0.0000 0.0000 + + Excitation energies and oscillator strengths: + + Excited state symmetry could not be determined. + Excited State 1: Singlet-?Sym 9.2267 eV 134.38 nm f=0.8407 =0.000 + 1 -> 2 0.70640 + + Excited state symmetry could not be determined. + Excited State 2: Singlet-?Sym 13.4408 eV 92.24 nm f=0.0000 =0.000 + 1 -> 3 0.70691 + + Excited state symmetry could not be determined. + Excited State 3: Singlet-?Sym 16.4685 eV 75.29 nm f=0.1023 =0.000 + 1 -> 4 0.70623 + + Excited state symmetry could not be determined. + Excited State 4: Singlet-?Sym 16.9213 eV 73.27 nm f=0.8003 =0.000 + 1 -> 6 0.70530 + + Excited state symmetry could not be determined. + Excited State 5: Singlet-?Sym 16.9213 eV 73.27 nm f=0.8003 =0.000 + 1 -> 5 0.70530 + + Excited state symmetry could not be determined. + Excited State 6: Singlet-?Sym 21.9372 eV 56.52 nm f=0.0000 =0.000 + 1 -> 7 0.70573 + + Excited state symmetry could not be determined. + Excited State 7: Singlet-?Sym 22.8325 eV 54.30 nm f=0.0000 =0.000 + 1 -> 8 0.67319 + 1 -> 9 -0.21540 + + Excited state symmetry could not be determined. + Excited State 8: Singlet-?Sym 22.8325 eV 54.30 nm f=0.0000 =0.000 + 1 -> 8 0.21540 + 1 -> 9 0.67319 + + Excited state symmetry could not be determined. + Excited State 9: Singlet-?Sym 31.1958 eV 39.74 nm f=0.0077 =0.000 + 1 -> 10 0.70564 + + Excited state symmetry could not be determined. + Excited State 10: Singlet-?Sym 35.3267 eV 35.10 nm f=0.0000 =0.000 + 1 -> 11 0.70562 + This state for optimization and/or second-order correction. + Total Energy, E(CIS) = 0.255033958045 + Copying the excited state density for this state as the 1-particle RhoCI density. + SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 10 LETran= 190. + Leave Link 914 at Fri Dec 4 12:29:26 2020, MaxMem= 33554432 cpu: 0.6 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) + Windowed orbitals will be sorted by symmetry type. + Range of M.O.s used for correlation: 1 70 + NBasis= 70 NAE= 1 NBE= 1 NFC= 0 NFV= 0 + NROrb= 70 NOA= 1 NOB= 1 NVA= 69 NVB= 69 + + **** Warning!!: The largest alpha MO coefficient is 0.16342131D+02 + + Leave Link 801 at Fri Dec 4 12:29:26 2020, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe) + Closed-shell transformation, MDV= 33554432 ITran=4 ISComp=1. + Semi-Direct transformation. + ModeAB= 2 MOrb= 1 LenV= 33275809 + LASXX= 166635 LTotXX= 166635 LenRXX= 166635 + LTotAB= 173881 MaxLAS= 173950 LenRXY= 173950 + NonZer= 333270 LenScr= 917504 LnRSAI= 0 + LnScr1= 0 LExtra= 0 Total= 1258089 + MaxDsk= -1 SrtSym= F ITran= 4 + DoSDTr: NPSUse= 1 + JobTyp=0 Pass 1: I= 1 to 1. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Complete sort for second half transformation. + Second half transformation complete. + Spin components of T(2) and E(2): + alpha-alpha T2 = 0.0000000000D+00 E2= 0.0000000000D+00 + alpha-beta T2 = 0.2104790005D-01 E2= -0.3796263761D-01 + beta-beta T2 = 0.0000000000D+00 E2= 0.0000000000D+00 + ANorm= 0.1010469148D+01 + E2 = -0.3796263761D-01 EUMP2 = -0.10811593068043D+01 + Leave Link 804 at Fri Dec 4 12:29:26 2020, MaxMem= 33554432 cpu: 0.3 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe) + CIDS: MDV= 33554432. + IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0 + Using DD3R+UMP44R for 1st iteration, S=T. + Using DD4RQ for 2nd and later iterations. + Keep R2 and R3 ints in memory in canonical form, NReq=8119048. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 2485 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Coupled Cluster theory with single and double substitutions + =========================================================== + Iterations= 50 Convergence= 0.100D-07 + Iteration Nr. 1 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + MP4(R+Q)= 0.79903380D-03 + Maximum subspace dimension= 5 + Norm of the A-vectors is 5.4356346D-02 conv= 1.00D-06. + RLE energy= -0.0477221448 + E3= -0.85747267D-02 EUMP3= -0.10897340335D+01 + E4(DQ)= -0.35365719D-02 UMP4(DQ)= -0.10932706054D+01 + E4(SDQ)= -0.39859724D-02 UMP4(SDQ)= -0.10937200060D+01 + VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: + DE(Corr)= -0.45726263E-01 E(Corr)= -1.0889229324 + NORM(A)= 0.10207211D+01 + Iteration Nr. 2 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Norm of the A-vectors is 2.2543559D-02 conv= 1.00D-06. + RLE energy= -0.0534912985 + DE(Corr)= -0.50831129E-01 E(CORR)= -1.0940277980 Delta=-5.10D-03 + NORM(A)= 0.10286835D+01 + Iteration Nr. 3 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Norm of the A-vectors is 4.1850685D-03 conv= 1.00D-06. + RLE energy= -0.0536696974 + DE(Corr)= -0.53392890E-01 E(CORR)= -1.0965895591 Delta=-2.56D-03 + NORM(A)= 0.10296861D+01 + Iteration Nr. 4 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Norm of the A-vectors is 7.2935228D-04 conv= 1.00D-06. + RLE energy= -0.0537726579 + DE(Corr)= -0.53716873E-01 E(CORR)= -1.0969135423 Delta=-3.24D-04 + NORM(A)= 0.10299017D+01 + Iteration Nr. 5 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Norm of the A-vectors is 8.6023488D-05 conv= 1.00D-06. + RLE energy= -0.0537620936 + DE(Corr)= -0.53766107E-01 E(CORR)= -1.0969627765 Delta=-4.92D-05 + NORM(A)= 0.10298911D+01 + Iteration Nr. 6 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Norm of the A-vectors is 1.2545459D-05 conv= 1.00D-06. + RLE energy= -0.0537622561 + DE(Corr)= -0.53762259E-01 E(CORR)= -1.0969589278 Delta= 3.85D-06 + NORM(A)= 0.10298918D+01 + Iteration Nr. 7 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Norm of the A-vectors is 2.3069598D-06 conv= 1.00D-06. + RLE energy= -0.0537623689 + DE(Corr)= -0.53762292E-01 E(CORR)= -1.0969589609 Delta=-3.30D-08 + NORM(A)= 0.10298920D+01 + Iteration Nr. 8 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Norm of the A-vectors is 5.9192268D-07 conv= 1.00D-06. + RLE energy= -0.0537623468 + DE(Corr)= -0.53762349E-01 E(CORR)= -1.0969590184 Delta=-5.76D-08 + NORM(A)= 0.10298920D+01 + Iteration Nr. 9 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Norm of the A-vectors is 9.9386969D-08 conv= 1.00D-06. + RLE energy= -0.0537623357 + DE(Corr)= -0.53762340E-01 E(CORR)= -1.0969590096 Delta= 8.84D-09 + NORM(A)= 0.10298920D+01 + CI/CC converged in 9 iterations to DelEn= 8.84D-09 Conv= 1.00D-08 ErrA1= 9.94D-08 Conv= 1.00D-06 + Dominant configurations: + *********************** + Spin Case I J A B Value + ABAB 1 1 2 2 -0.157860D+00 + Largest amplitude= 1.58D-01 + + Z-AMPLITUDE ITERATIONS + + + ====================================== + + EOM-CCSD + + ====================================== + + Processing Closed Shell Singlets + + ***************************************************** + Starting Irrep 1 + Dimension of the space: + Singles AA= 69, Singles BB= 69, Doubles AA= 0, + Doubles AB= 4761, Doubles BB= 0, Total= 4830 + EnOnly = T DoTwo = F, DoSame = F, DoRgt = T, DoLft = F, DoTrip = F, + MSek = 10, InMSek = 10, MConv = 10, MaxMI = 200, Conv = 1.00D-05 + + Right Eigenvector. + + Vector Nr. 1 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 2 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 3 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 4 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 5 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 6 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 7 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 8 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 9 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 10 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 10, NOld= 0, NNew= 10 + Right eigenvalues (eV) at iteration 1 + Root 1 = 10.689522860741 + Root 2 = 14.811261714650 + Root 3 = 17.963223515516 + Root 4 = 18.312600313343 + Root 5 = 18.312600313343 + Root 6 = 23.377692076402 + Root 7 = 24.250614556404 + Root 8 = 24.250614556404 + Root 9 = 32.630604031140 + Root 10 = 36.761928714634 + Right complex eigenvalues found among the MSek states: 2 + Norms of the Right Residuals + Root I= 1 Norm= 4.11D-01 Max= 1.12D-01 + Root I= 2 Norm= 3.32D-01 Max= 1.22D-01 + Root I= 3 Norm= 4.72D-01 Max= 8.36D-02 + Root I= 4 Norm= 3.53D-01 Max= 8.58D-02 + Root I= 5 Norm= 3.53D-01 Max= 8.58D-02 + Root I= 6 Norm= 3.85D-01 Max= 1.19D-01 + Root I= 7 Norm= 3.49D-01 Max= 8.62D-02 + Root I= 8 Norm= 3.49D-01 Max= 8.61D-02 + Root I= 9 Norm= 3.64D-01 Max= 9.51D-02 + Root I= 10 Norm= 4.64D-01 Max= 9.29D-02 + Root I= 11 Norm= 9.57D-01 Max= 8.61D-01 + Root I= 12 Norm= 9.57D-01 Max= 8.61D-01 + New vectors created: 12 + + Right Eigenvector. + + Vector Nr. 11 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 12 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 13 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 14 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 15 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 16 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 17 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 18 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 19 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 20 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 21 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 22 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 22, NOld= 10, NNew= 12 + Right eigenvalues (eV) at iteration 2 + Root 1 = 9.581605813907 + Root 2 = 13.722194640183 + Root 3 = 16.535961410858 + Root 4 = 17.264378814401 + Root 5 = 17.264378814401 + Root 6 = 18.078758309689 + Root 7 = 21.525133303600 + Root 8 = 21.525133303600 + Root 9 = 25.055920713268 + Root 10 = 26.551502155161 + Right complex eigenvalues found among the MSek states: 2 + Norms of the Right Residuals + Root I= 1 Norm= 1.23D-01 Max= 2.22D-02 + Root I= 2 Norm= 1.92D-01 Max= 3.28D-02 + Root I= 3 Norm= 1.91D-01 Max= 2.85D-02 + Root I= 4 Norm= 1.27D-01 Max= 2.15D-02 + Root I= 5 Norm= 1.27D-01 Max= 2.14D-02 + Root I= 6 Norm= 4.71D-01 Max= 1.30D-01 + Root I= 7 Norm= 1.91D-01 Max= 1.07D-01 + Root I= 8 Norm= 1.91D-01 Max= 1.10D-01 + Root I= 9 Norm= 4.19D-01 Max= 9.56D-02 + Root I= 10 Norm= 6.84D-01 Max= 1.90D-01 + Root I= 11 Norm= 8.61D-01 Max= 6.16D-01 + Root I= 12 Norm= 8.61D-01 Max= 5.51D-01 + New vectors created: 12 + + Right Eigenvector. + + Vector Nr. 23 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 24 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 25 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 26 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 27 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 28 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 29 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 30 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 31 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 32 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 33 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 34 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 34, NOld= 22, NNew= 12 + Right eigenvalues (eV) at iteration 3 + Root 1 = 9.531251043443 + Root 2 = 13.470615557024 + Root 3 = 15.320956368947 + Root 4 = 16.307469035496 + Root 5 = 17.161609704780 + Root 6 = 17.161609704781 + Root 7 = 20.893091053691 + Root 8 = 20.893091053691 + Root 9 = 22.229213282052 + Root 10 = 23.036342550496 + Right complex eigenvalues found among the MSek states: 2 + Norms of the Right Residuals + Root I= 1 Norm= 2.26D-02 Max= 3.19D-03 + Root I= 2 Norm= 6.87D-02 Max= 1.07D-02 + Root I= 3 Norm= 1.21D-01 Max= 1.89D-02 + Root I= 4 Norm= 6.52D-02 Max= 1.15D-02 + Root I= 5 Norm= 5.00D-02 Max= 7.02D-03 + Root I= 6 Norm= 4.98D-02 Max= 6.17D-03 + Root I= 7 Norm= 5.76D-02 Max= 1.53D-02 + Root I= 8 Norm= 5.76D-02 Max= 1.53D-02 + Root I= 9 Norm= 1.57D-01 Max= 2.06D-02 + Root I= 10 Norm= 1.51D-01 Max= 3.97D-02 + Root I= 11 Norm= 7.93D-01 Max= 4.34D-01 + Root I= 12 Norm= 7.93D-01 Max= 4.44D-01 + New vectors created: 12 + + Right Eigenvector. + + Vector Nr. 35 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 36 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 37 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 38 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 39 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 40 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 41 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 42 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 43 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 44 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 45 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 46 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 46, NOld= 34, NNew= 12 + Right eigenvalues (eV) at iteration 4 + Root 1 = 9.530593223706 + Root 2 = 13.455985733825 + Root 3 = 15.204722613282 + Root 4 = 16.296368947303 + Root 5 = 17.157816689681 + Root 6 = 17.157816689681 + Root 7 = 20.869337500528 + Root 8 = 20.869337500528 + Root 9 = 22.049550855791 + Root 10 = 22.822695510263 + Right complex eigenvalues found among the MSek states: 2 + Norms of the Right Residuals + Root I= 1 Norm= 3.54D-03 Max= 5.16D-04 + Root I= 2 Norm= 1.10D-02 Max= 2.31D-03 + Root I= 3 Norm= 2.33D-02 Max= 4.87D-03 + Root I= 4 Norm= 1.20D-02 Max= 2.56D-03 + Root I= 5 Norm= 6.38D-03 Max= 9.11D-04 + Root I= 6 Norm= 6.40D-03 Max= 9.18D-04 + Root I= 7 Norm= 1.41D-02 Max= 4.53D-03 + Root I= 8 Norm= 1.41D-02 Max= 3.43D-03 + Root I= 9 Norm= 3.40D-02 Max= 5.93D-03 + Root I= 10 Norm= 7.05D-02 Max= 1.05D-02 + Root I= 11 Norm= 9.27D-01 Max= 5.16D-01 + Root I= 12 Norm= 9.27D-01 Max= 5.26D-01 + New vectors created: 12 + + Right Eigenvector. + + Vector Nr. 47 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 48 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 49 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 50 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 51 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 52 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 53 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 54 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 55 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 56 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 57 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 58 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 58, NOld= 46, NNew= 12 + Right eigenvalues (eV) at iteration 5 + Root 1 = 9.530561876169 + Root 2 = 13.455520464848 + Root 3 = 15.199917971466 + Root 4 = 16.295462664828 + Root 5 = 17.157470943150 + Root 6 = 17.157470943150 + Root 7 = 20.866452943605 + Root 8 = 20.866452943605 + Root 9 = 22.038032510632 + Root 10 = 22.788258836822 + Right complex eigenvalues found among the MSek states: 2 + Norms of the Right Residuals + Root I= 1 Norm= 4.40D-04 Max= 7.33D-05 + Root I= 2 Norm= 1.58D-03 Max= 2.26D-04 + Root I= 3 Norm= 3.46D-03 Max= 6.19D-04 + Root I= 4 Norm= 1.75D-03 Max= 4.17D-04 + Root I= 5 Norm= 1.09D-03 Max= 1.20D-04 + Root I= 6 Norm= 1.12D-03 Max= 1.24D-04 + Root I= 7 Norm= 2.63D-03 Max= 5.27D-04 + Root I= 8 Norm= 2.63D-03 Max= 4.55D-04 + Root I= 9 Norm= 5.64D-03 Max= 1.21D-03 + Root I= 10 Norm= 1.69D-02 Max= 2.56D-03 + Root I= 11 Norm= 8.02D-01 Max= 3.81D-01 + Root I= 12 Norm= 8.02D-01 Max= 4.11D-01 + New vectors created: 12 + + Right Eigenvector. + + Vector Nr. 59 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 60 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 61 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 62 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 63 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 64 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 65 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 66 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 67 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 68 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 69 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 70 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 70, NOld= 58, NNew= 12 + Right eigenvalues (eV) at iteration 6 + Root 1 = 9.530555104044 + Root 2 = 13.455590284918 + Root 3 = 15.200128464920 + Root 4 = 16.295532216582 + Root 5 = 17.157488266763 + Root 6 = 17.157488266763 + Root 7 = 20.865973570712 + Root 8 = 20.865973570712 + Root 9 = 22.037259272056 + Root 10 = 22.786264344362 + Right complex eigenvalues found among the MSek states: 2 + Norms of the Right Residuals + Root I= 1 Norm= 5.58D-05 Max= 7.52D-06 + Root I= 2 Norm= 2.69D-04 Max= 4.14D-05 + Root I= 3 Norm= 6.24D-04 Max= 1.17D-04 + Root I= 4 Norm= 2.69D-04 Max= 3.98D-05 + Root I= 5 Norm= 2.51D-04 Max= 3.75D-05 + Root I= 6 Norm= 2.41D-04 Max= 3.47D-05 + Root I= 7 Norm= 4.86D-04 Max= 6.74D-05 + Root I= 8 Norm= 4.86D-04 Max= 7.50D-05 + Root I= 9 Norm= 1.06D-03 Max= 1.45D-04 + Root I= 10 Norm= 3.15D-03 Max= 4.94D-04 + Root I= 11 Norm= 7.97D-01 Max= 4.07D-01 + Root I= 12 Norm= 7.97D-01 Max= 3.72D-01 + New vectors created: 12 + + Right Eigenvector. + + Vector Nr. 71 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 72 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 73 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 74 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 75 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 76 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 77 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 78 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 79 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 80 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 81 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 82 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 82, NOld= 70, NNew= 12 + Right eigenvalues (eV) at iteration 7 + Root 1 = 9.530553059293 + Root 2 = 13.455589397726 + Root 3 = 15.200155256574 + Root 4 = 16.295532634760 + Root 5 = 17.157499889792 + Root 6 = 17.157499889792 + Root 7 = 20.865995805420 + Root 8 = 20.865995805420 + Root 9 = 22.037012891676 + Root 10 = 22.786285515278 + Right complex eigenvalues found among the MSek states: 2 + Norms of the Right Residuals + Root I= 1 Norm= 7.51D-06 Max= 1.11D-06 + Root I= 2 Norm= 4.10D-05 Max= 7.31D-06 + Root I= 3 Norm= 1.14D-04 Max= 1.86D-05 + Root I= 4 Norm= 3.15D-05 Max= 5.14D-06 + Root I= 5 Norm= 1.11D-04 Max= 1.61D-05 + Root I= 6 Norm= 1.26D-04 Max= 1.61D-05 + Root I= 7 Norm= 5.22D-05 Max= 1.24D-05 + Root I= 8 Norm= 5.22D-05 Max= 9.92D-06 + Root I= 9 Norm= 1.76D-04 Max= 2.72D-05 + Root I= 10 Norm= 5.47D-04 Max= 9.37D-05 + Root I= 11 Norm= 8.75D-01 Max= 5.31D-01 + Root I= 12 Norm= 8.75D-01 Max= 4.73D-01 + New vectors created: 11 + + Right Eigenvector. + + Vector Nr. 83 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 84 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 85 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 86 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 87 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 88 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 89 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 90 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 91 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 92 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 93 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 93, NOld= 82, NNew= 11 + Right eigenvalues (eV) at iteration 8 + Root 1 = 9.530553080195 + Root 2 = 13.455589845967 + Root 3 = 15.200158434750 + Root 4 = 16.295531572595 + Root 5 = 17.157502397224 + Root 6 = 17.157502397256 + Root 7 = 20.865993527469 + Root 8 = 20.865993527469 + Root 9 = 22.036983738712 + Root 10 = 22.786281464424 + Norms of the Right Residuals + Root I= 1 Norm= 6.82D-06 Max= 8.39D-07 + Root I= 2 Norm= 6.37D-06 Max= 1.01D-06 + Root I= 3 Norm= 1.93D-05 Max= 3.21D-06 + Root I= 4 Norm= 3.97D-06 Max= 6.48D-07 + Root I= 5 Norm= 1.07D-05 Max= 1.27D-06 + Root I= 6 Norm= 1.07D-05 Max= 1.14D-06 + Root I= 7 Norm= 6.25D-06 Max= 1.05D-06 + Root I= 8 Norm= 6.25D-06 Max= 1.26D-06 + Root I= 9 Norm= 2.49D-05 Max= 3.74D-06 + Root I= 10 Norm= 9.30D-05 Max= 1.68D-05 + New vectors created: 7 + + Right Eigenvector. + + Vector Nr. 94 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 95 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 96 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 97 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 98 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 99 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 100 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 100, NOld= 93, NNew= 7 + Right eigenvalues (eV) at iteration 9 + Root 1 = 9.530553077377 + Root 2 = 13.455589706042 + Root 3 = 15.200158850337 + Root 4 = 16.295531427822 + Root 5 = 17.157502856998 + Root 6 = 17.157502857230 + Root 7 = 20.865993557951 + Root 8 = 20.865993557951 + Root 9 = 22.036980812311 + Root 10 = 22.786282025893 + Norms of the Right Residuals + Root I= 1 Norm= 6.77D-06 Max= 8.75D-07 + Root I= 2 Norm= 2.87D-06 Max= 4.00D-07 + Root I= 3 Norm= 3.28D-06 Max= 5.31D-07 + Root I= 4 Norm= 1.97D-06 Max= 3.14D-07 + Root I= 5 Norm= 1.32D-06 Max= 1.47D-07 + Root I= 6 Norm= 1.32D-06 Max= 1.51D-07 + Root I= 7 Norm= 8.51D-07 Max= 1.30D-07 + Root I= 8 Norm= 8.26D-07 Max= 1.37D-07 + Root I= 9 Norm= 4.23D-06 Max= 5.78D-07 + Root I= 10 Norm= 2.57D-05 Max= 3.60D-06 + New vectors created: 6 + + Right Eigenvector. + + Vector Nr. 101 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 102 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 103 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 104 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 105 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 106 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 106, NOld= 100, NNew= 6 + Right eigenvalues (eV) at iteration 10 + Root 1 = 9.530553071781 + Root 2 = 13.455589746968 + Root 3 = 15.200158688600 + Root 4 = 16.295531410985 + Root 5 = 17.157502899635 + Root 6 = 17.157502899635 + Root 7 = 20.865993648995 + Root 8 = 20.865993648995 + Root 9 = 22.036980346903 + Root 10 = 22.786282104974 + Norms of the Right Residuals + Root I= 1 Norm= 6.79D-06 Max= 8.54D-07 + Root I= 2 Norm= 2.83D-06 Max= 4.40D-07 + Root I= 3 Norm= 2.22D-06 Max= 5.12D-07 + Root I= 4 Norm= 1.97D-06 Max= 3.12D-07 + Root I= 5 Norm= 2.20D-07 Max= 3.21D-08 + Root I= 6 Norm= 2.16D-07 Max= 3.27D-08 + Root I= 7 Norm= 2.60D-07 Max= 2.85D-08 + Root I= 8 Norm= 2.45D-07 Max= 2.78D-08 + Root I= 9 Norm= 3.90D-07 Max= 5.66D-08 + Root I= 10 Norm= 5.17D-06 Max= 8.64D-07 + New vectors created: 4 + + Right Eigenvector. + + Vector Nr. 107 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 108 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 109 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 110 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 110, NOld= 106, NNew= 4 + Right eigenvalues (eV) at iteration 11 + Root 1 = 9.530553071781 + Root 2 = 13.455589746968 + Root 3 = 15.200158688600 + Root 4 = 16.295531410985 + Root 5 = 17.157502915438 + Root 6 = 17.157502915438 + Root 7 = 20.865993655835 + Root 8 = 20.865993657395 + Root 9 = 22.036980346903 + Root 10 = 22.786282104974 + Norms of the Right Residuals + Root I= 1 Norm= 6.79D-06 Max= 8.54D-07 + Root I= 2 Norm= 2.83D-06 Max= 4.40D-07 + Root I= 3 Norm= 2.22D-06 Max= 5.12D-07 + Root I= 4 Norm= 1.97D-06 Max= 3.12D-07 + Root I= 5 Norm= 1.65D-07 Max= 2.93D-08 + Root I= 6 Norm= 1.63D-07 Max= 2.42D-08 + Root I= 7 Norm= 1.90D-07 Max= 2.24D-08 + Root I= 8 Norm= 1.84D-07 Max= 2.90D-08 + Root I= 9 Norm= 3.90D-07 Max= 5.66D-08 + Root I= 10 Norm= 5.17D-06 Max= 8.64D-07 + New vectors created: 4 + + Right Eigenvector. + + Vector Nr. 111 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 112 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 113 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 114 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 114, NOld= 110, NNew= 4 + Right eigenvalues (eV) at iteration 12 + Root 1 = 9.530553071781 + Root 2 = 13.455589746968 + Root 3 = 15.200158688600 + Root 4 = 16.295531410985 + Root 5 = 17.157502917411 + Root 6 = 17.157502917411 + Root 7 = 20.865993657918 + Root 8 = 20.865993658642 + Root 9 = 22.036980346903 + Root 10 = 22.786282104974 + Norms of the Right Residuals + Root I= 1 Norm= 6.79D-06 Max= 8.54D-07 + Root I= 2 Norm= 2.83D-06 Max= 4.40D-07 + Root I= 3 Norm= 2.22D-06 Max= 5.12D-07 + Root I= 4 Norm= 1.97D-06 Max= 3.12D-07 + Root I= 5 Norm= 2.13D-07 Max= 3.30D-08 + Root I= 6 Norm= 2.05D-07 Max= 2.94D-08 + Root I= 7 Norm= 1.72D-07 Max= 2.00D-08 + Root I= 8 Norm= 1.78D-07 Max= 2.90D-08 + Root I= 9 Norm= 3.90D-07 Max= 5.66D-08 + Root I= 10 Norm= 5.17D-06 Max= 8.64D-07 + New vectors created: 3 + + Right Eigenvector. + + Vector Nr. 115 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 116 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 117 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 117, NOld= 114, NNew= 3 + Right eigenvalues (eV) at iteration 13 + Root 1 = 9.530553071780 + Root 2 = 13.455589746968 + Root 3 = 15.200158688600 + Root 4 = 16.295531410985 + Root 5 = 17.157502917709 + Root 6 = 17.157502917855 + Root 7 = 20.865993658093 + Root 8 = 20.865993658591 + Root 9 = 22.036980346903 + Root 10 = 22.786282104974 + Norms of the Right Residuals + Root I= 1 Norm= 6.79D-06 Max= 8.54D-07 + Root I= 2 Norm= 2.83D-06 Max= 4.40D-07 + Root I= 3 Norm= 2.22D-06 Max= 5.12D-07 + Root I= 4 Norm= 1.97D-06 Max= 3.12D-07 + Root I= 5 Norm= 3.86D-07 Max= 6.61D-08 + Root I= 6 Norm= 3.80D-07 Max= 6.22D-08 + Root I= 7 Norm= 1.82D-07 Max= 2.14D-08 + Root I= 8 Norm= 1.90D-07 Max= 3.09D-08 + Root I= 9 Norm= 3.90D-07 Max= 5.66D-08 + Root I= 10 Norm= 5.17D-06 Max= 8.64D-07 + New vectors created: 3 + + Right Eigenvector. + + Vector Nr. 118 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 119 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 120 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 120, NOld= 117, NNew= 3 + Right eigenvalues (eV) at iteration 14 + Root 1 = 9.530553071781 + Root 2 = 13.455589746968 + Root 3 = 15.200158688600 + Root 4 = 16.295531410984 + Root 5 = 17.157502917856 + Root 6 = 17.157502919187 + Root 7 = 20.865993658538 + Root 8 = 20.865993658538 + Root 9 = 22.036980346903 + Root 10 = 22.786282104974 + Norms of the Right Residuals + Root I= 1 Norm= 6.79D-06 Max= 8.54D-07 + Root I= 2 Norm= 2.83D-06 Max= 4.40D-07 + Root I= 3 Norm= 2.22D-06 Max= 5.12D-07 + Root I= 4 Norm= 1.97D-06 Max= 3.12D-07 + Root I= 5 Norm= 1.35D-07 Max= 2.91D-08 + Root I= 6 Norm= 6.62D-08 Max= 1.16D-08 + Root I= 7 Norm= 1.69D-07 Max= 2.09D-08 + Root I= 8 Norm= 1.54D-07 Max= 2.39D-08 + Root I= 9 Norm= 3.90D-07 Max= 5.66D-08 + Root I= 10 Norm= 5.17D-06 Max= 8.64D-07 + New vectors created: 0 + Final Eigenvalues for Irrep 1: + Root Hartree eV nm + 1 0.350241396051 9.530553071781 130.091282854410 + 2 0.494483846024 13.455589746968 92.143257838207 + 3 0.558595577738 15.200158688600 81.567692865592 + 4 0.598849786344 16.295531410984 76.084777117747 + 5 0.630526657734 17.157502917856 72.262372989586 + 6 0.630526657782 17.157502919187 72.262372983978 + 7 0.766811190696 20.865993658538 59.419258709141 + 8 0.766811190696 20.865993658538 59.419258709141 + 9 0.809844161542 22.036980346903 56.261876895228 + 10 0.837380495671 22.786282104974 54.411767119715 + + ============================================== + + EOM-CCSD transition properties + + ============================================== + + Excitation energies and oscillator strengths: + + ---------------------------------------------- + Excited State 1: Singlet-A 9.5306 eV 130.09 nm f=? + Right Eigenvector + Alpha Singles Amplitudes + I SymI A SymA Value + 1 1 2 1 0.693079 + Beta Singles Amplitudes + I SymI A SymA Value + 1 1 2 1 0.693079 + + ---------------------------------------------- + Excited State 2: Singlet-A 13.4556 eV 92.14 nm f=? + Right Eigenvector + Alpha Singles Amplitudes + I SymI A SymA Value + 1 1 3 1 -0.636556 + Beta Singles Amplitudes + I SymI A SymA Value + 1 1 3 1 -0.636556 + Alpha-Beta Doubles Amplitudes + I SymI J SymJ A SymA B SymB Value + 1 1 1 1 2 1 2 1 0.265718 + 1 1 1 1 2 1 4 1 -0.171834 + 1 1 1 1 3 1 3 1 -0.145220 + 1 1 1 1 4 1 2 1 -0.171834 + 1 1 1 1 4 1 4 1 0.104567 + + ---------------------------------------------- + Excited State 3: Singlet-A 15.2002 eV 81.57 nm f=? + Right Eigenvector + Alpha Singles Amplitudes + I SymI A SymA Value + 1 1 3 1 0.241899 + 1 1 7 1 -0.192225 + Beta Singles Amplitudes + I SymI A SymA Value + 1 1 3 1 0.241899 + 1 1 7 1 -0.192225 + Alpha-Beta Doubles Amplitudes + I SymI J SymJ A SymA B SymB Value + 1 1 1 1 2 1 2 1 0.829881 + 1 1 1 1 2 1 4 1 -0.224914 + 1 1 1 1 4 1 2 1 -0.224914 + + ---------------------------------------------- + Excited State 4: Singlet-A 16.2955 eV 76.08 nm f=? + Right Eigenvector + Alpha Singles Amplitudes + I SymI A SymA Value + 1 1 4 1 -0.651118 + Beta Singles Amplitudes + I SymI A SymA Value + 1 1 4 1 -0.651118 + Alpha-Beta Doubles Amplitudes + I SymI J SymJ A SymA B SymB Value + 1 1 1 1 2 1 3 1 -0.240755 + 1 1 1 1 3 1 2 1 -0.240755 + + ---------------------------------------------- + Excited State 5: Singlet-A 17.1575 eV 72.26 nm f=? + Right Eigenvector + Alpha Singles Amplitudes + I SymI A SymA Value + 1 1 5 1 -0.327339 + 1 1 6 1 -0.607786 + Beta Singles Amplitudes + I SymI A SymA Value + 1 1 5 1 -0.327339 + 1 1 6 1 -0.607786 + + ---------------------------------------------- + Excited State 6: Singlet-A 17.1575 eV 72.26 nm f=? + Right Eigenvector + Alpha Singles Amplitudes + I SymI A SymA Value + 1 1 5 1 0.354638 + 1 1 6 1 -0.592272 + Beta Singles Amplitudes + I SymI A SymA Value + 1 1 5 1 0.354638 + 1 1 6 1 -0.592272 + Alpha-Beta Doubles Amplitudes + I SymI J SymJ A SymA B SymB Value + 1 1 1 1 2 1 8 1 0.100526 + 1 1 1 1 8 1 2 1 0.100526 + + ---------------------------------------------- + Excited State 7: Singlet-A 20.8660 eV 59.42 nm f=? + Right Eigenvector + Alpha Singles Amplitudes + I SymI A SymA Value + 1 1 8 1 -0.479586 + 1 1 9 1 -0.205520 + Beta Singles Amplitudes + I SymI A SymA Value + 1 1 8 1 -0.479586 + 1 1 9 1 -0.205520 + Alpha-Beta Doubles Amplitudes + I SymI J SymJ A SymA B SymB Value + 1 1 1 1 2 1 6 1 0.431334 + 1 1 1 1 4 1 6 1 -0.184068 + 1 1 1 1 6 1 2 1 0.431334 + 1 1 1 1 6 1 4 1 -0.184068 + + ---------------------------------------------- + Excited State 8: Singlet-A 20.8660 eV 59.42 nm f=? + Right Eigenvector + Alpha Singles Amplitudes + I SymI A SymA Value + 1 1 8 1 -0.135238 + 1 1 9 1 0.503937 + Beta Singles Amplitudes + I SymI A SymA Value + 1 1 8 1 -0.135238 + 1 1 9 1 0.503937 + Alpha-Beta Doubles Amplitudes + I SymI J SymJ A SymA B SymB Value + 1 1 1 1 2 1 5 1 -0.427735 + 1 1 1 1 4 1 5 1 0.182532 + 1 1 1 1 5 1 2 1 -0.427735 + 1 1 1 1 5 1 4 1 0.182532 + + ---------------------------------------------- + Excited State 9: Singlet-A 22.0370 eV 56.26 nm f=? + Right Eigenvector + Alpha Singles Amplitudes + I SymI A SymA Value + 1 1 4 1 0.242142 + Beta Singles Amplitudes + I SymI A SymA Value + 1 1 4 1 0.242142 + Alpha-Beta Doubles Amplitudes + I SymI J SymJ A SymA B SymB Value + 1 1 1 1 2 1 3 1 -0.564418 + 1 1 1 1 3 1 2 1 -0.564418 + 1 1 1 1 3 1 4 1 0.305914 + 1 1 1 1 4 1 3 1 0.305914 + + ---------------------------------------------- + Excited State 10: Singlet-A 22.7863 eV 54.41 nm f=? + Right Eigenvector + Alpha Singles Amplitudes + I SymI A SymA Value + 1 1 7 1 -0.627252 + Beta Singles Amplitudes + I SymI A SymA Value + 1 1 7 1 -0.627252 + Alpha-Beta Doubles Amplitudes + I SymI J SymJ A SymA B SymB Value + 1 1 1 1 2 1 2 1 -0.349022 + 1 1 1 1 4 1 4 1 0.173690 + Total Energy, E(EOM-CCSD) = -0.259578513933 + SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=2 NState= 10 LETran= 350. + Discarding MO integrals. + Leave Link 913 at Fri Dec 4 12:30:40 2020, MaxMem= 33554432 cpu: 8.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l108.exe) + Variable Step Value + -------- ---- ----------- + 1 17 2.551130 + Leave Link 108 at Fri Dec 4 12:30:40 2020, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe) + --------------------------------------------------------------------------------------------------- + Z-MATRIX (ANGSTROMS AND DEGREES) + CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J + --------------------------------------------------------------------------------------------------- + 1 1 H + 2 2 H 1 1.350000( 1) + --------------------------------------------------------------------------------------------------- + Z-Matrix orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 0.000000 0.000000 1.350000 + --------------------------------------------------------------------- + Symmetry turned off by external request. + Stoichiometry H2 + Framework group D*H[C*(H.H)] + Deg. of freedom 1 + Full point group D*H NOp 8 + Rotational constants (GHZ): 0.0000000 550.2936629 550.2936629 + Leave Link 202 at Fri Dec 4 12:30:40 2020, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) + Standard basis: CC-pVQZ (6D, 10F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + 70 basis functions, 74 primitive gaussians, 70 cartesian basis functions + 1 alpha electrons 1 beta electrons + nuclear repulsion energy 0.3919831175 Hartrees. + IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 + IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 + NAtoms= 2 NActive= 2 NUniq= 2 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 1 integral format. + Two-electron integral symmetry is turned off. + Leave Link 301 at Fri Dec 4 12:30:40 2020, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + NBasis= 70 RedAO= T EigKep= 6.51D-04 NBF= 70 + NBsUse= 70 1.00D-06 EigRej= -1.00D+00 NBFU= 70 + Leave Link 302 at Fri Dec 4 12:30:41 2020, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l308.exe) + Leave Link 308 at Fri Dec 4 12:30:41 2020, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Fri Dec 4 12:30:41 2020, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) + Initial guess from the checkpoint file: "./Gau-33080.chk" + B after Tr= 0.000000 0.000000 0.047243 + Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. + Guess basis will be translated and rotated to current coordinates. + JPrj=2 DoOrth=T DoCkMO=T. + Generating alternative initial guess. + ExpMin= 8.99D-02 ExpMax= 8.26D+01 ExpMxC= 8.26D+01 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 + Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Harris En= -1.09668356730645 + Leave Link 401 at Fri Dec 4 12:30:41 2020, MaxMem= 33554432 cpu: 0.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe) + Closed shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + Two-electron integral symmetry not used. + Keep R1 ints in memory in canonical form, NReq=5071905. + IVT= 34094 IEndB= 34094 NGot= 33554432 MDV= 30431484 + LenX= 30431484 LenY= 30426143 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 2485 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + + Cycle 1 Pass 1 IDiag 1: + E= -1.03321381880840 + DIIS: error= 3.40D-03 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -1.03321381880840 IErMin= 1 ErrMin= 3.40D-03 + ErrMax= 3.40D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.97D-05 BMatP= 7.97D-05 + IDIUse=3 WtCom= 9.66D-01 WtEn= 3.40D-02 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 1.842 Goal= None Shift= 0.000 + GapD= 1.842 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. + RMSDP=8.01D-05 MaxDP=1.52D-03 OVMax= 6.25D-03 + + Cycle 2 Pass 1 IDiag 1: + E= -1.03331308251530 Delta-E= -0.000099263707 Rises=F Damp=F + DIIS: error= 5.30D-04 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -1.03331308251530 IErMin= 2 ErrMin= 5.30D-04 + ErrMax= 5.30D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.50D-06 BMatP= 7.97D-05 + IDIUse=3 WtCom= 9.95D-01 WtEn= 5.30D-03 + Coeff-Com: -0.127D+00 0.113D+01 + Coeff-En: 0.000D+00 0.100D+01 + Coeff: -0.126D+00 0.113D+01 + Gap= 0.514 Goal= None Shift= 0.000 + RMSDP=2.60D-05 MaxDP=5.56D-04 DE=-9.93D-05 OVMax= 1.47D-03 + + Cycle 3 Pass 1 IDiag 1: + E= -1.03331672374565 Delta-E= -0.000003641230 Rises=F Damp=F + DIIS: error= 3.61D-05 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -1.03331672374565 IErMin= 3 ErrMin= 3.61D-05 + ErrMax= 3.61D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.23D-08 BMatP= 1.50D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.235D-01-0.245D+00 0.122D+01 + Coeff: 0.235D-01-0.245D+00 0.122D+01 + Gap= 0.514 Goal= None Shift= 0.000 + RMSDP=6.16D-06 MaxDP=1.65D-04 DE=-3.64D-06 OVMax= 2.34D-04 + + Cycle 4 Pass 1 IDiag 1: + E= -1.03331679454822 Delta-E= -0.000000070803 Rises=F Damp=F + DIIS: error= 3.86D-06 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -1.03331679454822 IErMin= 4 ErrMin= 3.86D-06 + ErrMax= 3.86D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.84D-10 BMatP= 2.23D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.306D-02 0.352D-01-0.227D+00 0.119D+01 + Coeff: -0.306D-02 0.352D-01-0.227D+00 0.119D+01 + Gap= 0.514 Goal= None Shift= 0.000 + RMSDP=8.04D-07 MaxDP=2.34D-05 DE=-7.08D-08 OVMax= 1.94D-05 + + Cycle 5 Pass 1 IDiag 1: + E= -1.03331679504556 Delta-E= -0.000000000497 Rises=F Damp=F + DIIS: error= 1.87D-07 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -1.03331679504556 IErMin= 5 ErrMin= 1.87D-07 + ErrMax= 1.87D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.49D-13 BMatP= 1.84D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.248D-03-0.299D-02 0.209D-01-0.141D+00 0.112D+01 + Coeff: 0.248D-03-0.299D-02 0.209D-01-0.141D+00 0.112D+01 + Gap= 0.514 Goal= None Shift= 0.000 + RMSDP=4.09D-08 MaxDP=1.17D-06 DE=-4.97D-10 OVMax= 6.68D-07 + + Cycle 6 Pass 1 IDiag 1: + E= -1.03331679504630 Delta-E= -0.000000000001 Rises=F Damp=F + DIIS: error= 6.87D-09 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -1.03331679504630 IErMin= 6 ErrMin= 6.87D-09 + ErrMax= 6.87D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.19D-16 BMatP= 3.49D-13 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.168D-04 0.204D-03-0.147D-02 0.107D-01-0.108D+00 0.110D+01 + Coeff: -0.168D-04 0.204D-03-0.147D-02 0.107D-01-0.108D+00 0.110D+01 + Gap= 0.514 Goal= None Shift= 0.000 + RMSDP=1.19D-09 MaxDP=1.73D-08 DE=-7.31D-13 OVMax= 2.53D-08 + + SCF Done: E(RHF) = -1.03331679505 A.U. after 6 cycles + NFock= 6 Conv=0.12D-08 -V/T= 2.3431 + KE= 7.693285462310D-01 PE=-2.696407347830D+00 EE= 5.017788890781D-01 + Leave Link 502 at Fri Dec 4 12:30:42 2020, MaxMem= 33554432 cpu: 0.3 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) + Range of M.O.s used for correlation: 1 70 + NBasis= 70 NAE= 1 NBE= 1 NFC= 0 NFV= 0 + NROrb= 70 NOA= 1 NOB= 1 NVA= 69 NVB= 69 + + **** Warning!!: The largest alpha MO coefficient is 0.15524854D+02 + + Leave Link 801 at Fri Dec 4 12:30:42 2020, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l914.exe) + RHF ground state + Change in basis so generating new CIS guesses. + MDV= 33554432 DFT=F DoStab=F Mixed=F DoRPA=F DoScal=F NonHer=F + Keep R1, R2, and R3 ints in memory in canonical form, NReq=11207707. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 2485 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Making orbital integer symmetry assigments: + 40 initial guesses have been made. + Convergence on wavefunction: 0.001000000000000 + Davidson Disk Diagonalization: ConvIn= 1.00D-03 SkipCon=T Conv= 1.00D-03. + Max sub-space: 200 roots to seek: 40 dimension of matrix: 138 + Iteration 1 Dimension 40 NMult 0 NNew 40 + CISAX will form 40 AO SS matrices at one time. + NMat= 40 NSing= 40 JSym2X= 0. + New state 7 was old state 8 + New state 8 was old state 7 + Excitation Energies [eV] at current iteration: + Root 1 : 8.957233408450248 + Root 2 : 13.319069796225630 + Root 3 : 16.136592869094360 + Root 4 : 16.762932506745690 + Root 5 : 16.762932506745810 + Root 6 : 21.499855679928890 + Root 7 : 22.497573860116350 + Root 8 : 22.497573860116540 + Root 9 : 30.763720073761410 + Root 10 : 35.321267121974640 + Root 11 : 37.351626227844360 + Root 12 : 49.590751227684790 + Root 13 : 49.590751227685280 + Root 14 : 49.659854719557470 + Root 15 : 54.563443475441500 + Root 16 : 54.563443475441620 + Root 17 : 56.527603789715660 + Root 18 : 56.527603789716180 + Root 19 : 57.431847881602410 + Root 20 : 57.431847881602430 + Root 21 : 63.433175063429520 + Root 22 : 63.433175063429890 + Root 23 : 66.471145832800190 + Root 24 : 75.577327325093860 + Root 25 : 78.985393868536350 + Root 26 : 78.985393868536560 + Root 27 : 85.314659418053810 + Root 28 : 86.417720857344350 + Root 29 : 107.418741491526800 + Root 30 : 121.340632514658400 + Root 31 : 121.340632514659100 + Root 32 : 121.513177657819100 + Root 33 : 124.587298425941200 + Root 34 : 124.587298425944300 + Root 35 : 136.457125412551600 + Root 36 : 153.843754429353900 + Root 37 : 153.843754429354200 + Root 38 : 155.083782313871900 + Root 39 : 155.083782313872900 + Root 40 : 162.872505624349100 + Iteration 2 Dimension 64 NMult 40 NNew 24 + CISAX will form 24 AO SS matrices at one time. + NMat= 24 NSing= 24 JSym2X= 0. + Root 1 has converged. + Root 2 has converged. + Root 3 has converged. + Root 4 not converged, maximum delta is 0.424265688074817 + Root 5 not converged, maximum delta is 0.424265688074818 + Root 6 has converged. + Root 7 not converged, maximum delta is 0.056932534183857 + Root 8 not converged, maximum delta is 0.056932534183858 + Root 9 has converged. + Root 10 has converged. + Excitation Energies [eV] at current iteration: + Root 1 : 8.957188809716531 Change is -0.000044598733717 + Root 2 : 13.319026361936790 Change is -0.000043434288838 + Root 3 : 16.136495279209350 Change is -0.000097589885015 + Root 4 : 16.762915366539460 Change is -0.000017140206227 + Root 5 : 16.762915366539590 Change is -0.000017140206224 + Root 6 : 21.499822284167380 Change is -0.000033395761506 + Root 7 : 22.497560848857150 Change is -0.000013011259200 + Root 8 : 22.497560848857430 Change is -0.000013011259109 + Root 9 : 30.763686778845460 Change is -0.000033294915944 + Root 10 : 35.321108174726330 Change is -0.000158947248313 + Root 11 : 37.351480169392180 Change is -0.000146058452184 + Root 12 : 49.590526446485580 Change is -0.000224781199210 + Root 13 : 49.590526446486250 Change is -0.000224781199035 + Root 14 : 49.659624370991850 Change is -0.000230348565627 + Root 15 : 54.563230603338820 Change is -0.000212872102683 + Root 16 : 54.563230603338910 Change is -0.000212872102708 + Root 17 : 56.527494545547600 Change is -0.000109244168065 + Root 18 : 56.527494545547930 Change is -0.000109244168246 + Root 19 : 57.431700083586860 Change is -0.000147798015550 + Root 20 : 57.431700083586980 Change is -0.000147798015454 + Root 21 : 63.432864251701490 Change is -0.000310811728026 + Root 22 : 63.432864251701700 Change is -0.000310811728183 + Root 23 : 66.471041359555660 Change is -0.000104473244534 + Root 24 : 75.576543623784660 Change is -0.000783701309204 + Root 25 : 78.985074572743780 Change is -0.000319295792572 + Root 26 : 78.985074572743870 Change is -0.000319295792693 + Root 27 : 85.313495693715180 Change is -0.001163724338625 + Root 28 : 86.416903411533980 Change is -0.000817445810362 + Root 29 : 107.418155597152800 Change is -0.000585894373981 + Root 30 : 121.339843982015500 Change is -0.000788532642894 + Root 31 : 121.339843982016200 Change is -0.000788532642990 + Root 32 : 121.512399771348800 Change is -0.000777886470318 + Root 33 : 124.586497474686200 Change is -0.000800951254928 + Root 34 : 124.586497474689200 Change is -0.000800951255049 + Root 35 : 136.456352130963400 Change is -0.000773281588229 + Root 36 : 153.843635900923100 Change is -0.000118528431152 + Root 37 : 153.843635900923100 Change is -0.000118528430741 + Root 38 : 155.083765238595000 Change is -0.000017075276915 + Root 39 : 155.083765238596000 Change is -0.000017075276963 + Root 40 : 162.872505624349000 Change is -0.000000000000073 + Convergence achieved on expansion vectors. + *********************************************************************** + Excited states from singles matrix: + *********************************************************************** + + 1PDM for each excited state written to RWF 633 + Ground to excited state transition densities written to RWF 633 + Ground to excited state transition electric dipole moments (Au): + state X Y Z Dip. S. Osc. + 1 0.0000 0.0000 1.9899 3.9595 0.8689 + 2 0.0000 0.0000 0.0000 0.0000 0.0000 + 3 0.0000 0.0000 -0.4779 0.2284 0.0903 + 4 -0.3375 -1.3599 0.0000 1.9632 0.8062 + 5 1.3599 -0.3375 0.0000 1.9632 0.8062 + 6 0.0000 0.0000 0.0000 0.0000 0.0000 + 7 0.0000 0.0000 0.0000 0.0000 0.0000 + 8 0.0000 0.0000 0.0000 0.0000 0.0000 + 9 0.0000 0.0000 -0.1166 0.0136 0.0102 + 10 0.0000 0.0000 0.0000 0.0000 0.0000 + Ground to excited state transition velocity dipole moments (Au): + state X Y Z Dip. S. Osc. + 1 0.0000 0.0000 -0.4458 0.1988 0.4025 + 2 0.0000 0.0000 0.0000 0.0000 0.0000 + 3 0.0000 0.0000 0.1281 0.0164 0.0184 + 4 0.1583 0.6380 0.0000 0.4322 0.4677 + 5 -0.6380 0.1583 0.0000 0.4322 0.4677 + 6 0.0000 0.0000 0.0000 0.0000 0.0000 + 7 0.0000 0.0000 0.0000 0.0000 0.0000 + 8 0.0000 0.0000 0.0000 0.0000 0.0000 + 9 0.0000 0.0000 0.1661 0.0276 0.0163 + 10 0.0000 0.0000 0.0000 0.0000 0.0000 + Ground to excited state transition magnetic dipole moments (Au): + state X Y Z + 1 0.0000 0.0000 0.0000 + 2 0.0000 0.0000 0.0000 + 3 0.0000 0.0000 0.0000 + 4 -0.8139 0.2020 0.0000 + 5 -0.2020 -0.8139 0.0000 + 6 0.0000 0.0000 0.0000 + 7 0.2615 0.3814 0.0000 + 8 -0.3814 0.2615 0.0000 + 9 0.0000 0.0000 0.0000 + 10 0.0000 0.0000 0.0000 + Ground to excited state transition velocity quadrupole moments (Au): + state XX YY ZZ XY XZ YZ + 1 0.0000 0.0000 -1.1374 0.0000 0.0000 0.0000 + 2 -0.8360 -0.8360 -0.6977 0.0000 0.0000 0.0000 + 3 0.0000 0.0000 0.3267 0.0000 0.0000 0.0000 + 4 0.0000 0.0000 0.0000 0.0000 0.2020 0.8139 + 5 0.0000 0.0000 0.0000 0.0000 -0.8139 0.2020 + 6 -0.3582 -0.3582 1.9073 0.0000 0.0000 0.0000 + 7 0.0000 0.0000 0.0000 0.0000 1.0882 -0.7459 + 8 0.0000 0.0000 0.0000 0.0000 0.7459 1.0882 + 9 0.0000 0.0000 0.4239 0.0000 0.0000 0.0000 + 10 0.4377 0.4377 0.0127 0.0000 0.0000 0.0000 + <0|del|b> * + <0|del|b> * + Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss) + state XX YY ZZ R(velocity) E-M Angle + 1 0.0000 0.0000 0.0000 0.0000 90.00 + 2 0.0000 0.0000 0.0000 0.0000 90.00 + 3 0.0000 0.0000 0.0000 0.0000 90.00 + 4 0.0000 0.0000 0.0000 0.0000 90.00 + 5 0.0000 0.0000 0.0000 0.0000 90.00 + 6 0.0000 0.0000 0.0000 0.0000 90.00 + 7 0.0000 0.0000 0.0000 0.0000 90.00 + 8 0.0000 0.0000 0.0000 0.0000 90.00 + 9 0.0000 0.0000 0.0000 0.0000 90.00 + 10 0.0000 0.0000 0.0000 0.0000 90.00 + 1/2[<0|r|b>* + (<0|rxdel|b>*)*] + Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss) + state XX YY ZZ R(length) + 1 0.0000 0.0000 0.0000 0.0000 + 2 0.0000 0.0000 0.0000 0.0000 + 3 0.0000 0.0000 0.0000 0.0000 + 4 -194.2308 194.2305 0.0000 -0.0001 + 5 194.2305 -194.2308 0.0000 -0.0001 + 6 0.0000 0.0000 0.0000 0.0000 + 7 0.0000 0.0000 0.0000 0.0000 + 8 0.0000 0.0000 0.0000 0.0000 + 9 0.0000 0.0000 0.0000 0.0000 + 10 0.0000 0.0000 0.0000 0.0000 + 1/2[<0|del|b>* + (<0|r|b>*)*] (Au) + state X Y Z Dip. S. Osc.(frdel) + 1 0.0000 0.0000 -0.8871 0.8871 0.5914 + 2 0.0000 0.0000 0.0000 0.0000 0.0000 + 3 0.0000 0.0000 -0.0612 0.0612 0.0408 + 4 -0.0534 -0.8677 0.0000 0.9211 0.6141 + 5 -0.8677 -0.0534 0.0000 0.9211 0.6141 + 6 0.0000 0.0000 0.0000 0.0000 0.0000 + 7 0.0000 0.0000 0.0000 0.0000 0.0000 + 8 0.0000 0.0000 0.0000 0.0000 0.0000 + 9 0.0000 0.0000 -0.0194 0.0194 0.0129 + 10 0.0000 0.0000 0.0000 0.0000 0.0000 + + Excitation energies and oscillator strengths: + + Excited state symmetry could not be determined. + Excited State 1: Singlet-?Sym 8.9572 eV 138.42 nm f=0.8689 =0.000 + 1 -> 2 0.70613 + + Excited state symmetry could not be determined. + Excited State 2: Singlet-?Sym 13.3190 eV 93.09 nm f=0.0000 =0.000 + 1 -> 3 0.70691 + + Excited state symmetry could not be determined. + Excited State 3: Singlet-?Sym 16.1365 eV 76.83 nm f=0.0903 =0.000 + 1 -> 4 0.70596 + + Excited state symmetry could not be determined. + Excited State 4: Singlet-?Sym 16.7629 eV 73.96 nm f=0.8062 =0.000 + 1 -> 5 -0.70577 + + Excited state symmetry could not be determined. + Excited State 5: Singlet-?Sym 16.7629 eV 73.96 nm f=0.8062 =0.000 + 1 -> 6 0.70577 + + Excited state symmetry could not be determined. + Excited State 6: Singlet-?Sym 21.4998 eV 57.67 nm f=0.0000 =0.000 + 1 -> 7 0.70582 + + Excited state symmetry could not be determined. + Excited State 7: Singlet-?Sym 22.4976 eV 55.11 nm f=0.0000 =0.000 + 1 -> 8 0.70131 + + Excited state symmetry could not be determined. + Excited State 8: Singlet-?Sym 22.4976 eV 55.11 nm f=0.0000 =0.000 + 1 -> 9 0.70131 + + Excited state symmetry could not be determined. + Excited State 9: Singlet-?Sym 30.7637 eV 40.30 nm f=0.0102 =0.000 + 1 -> 10 0.70558 + + Excited state symmetry could not be determined. + Excited State 10: Singlet-?Sym 35.3211 eV 35.10 nm f=0.0000 =0.000 + 1 -> 11 0.70569 + This state for optimization and/or second-order correction. + Total Energy, E(CIS) = 0.264710102660 + Copying the excited state density for this state as the 1-particle RhoCI density. + SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 10 LETran= 190. + Leave Link 914 at Fri Dec 4 12:30:45 2020, MaxMem= 33554432 cpu: 0.7 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) + Windowed orbitals will be sorted by symmetry type. + Range of M.O.s used for correlation: 1 70 + NBasis= 70 NAE= 1 NBE= 1 NFC= 0 NFV= 0 + NROrb= 70 NOA= 1 NOB= 1 NVA= 69 NVB= 69 + + **** Warning!!: The largest alpha MO coefficient is 0.15524854D+02 + + Leave Link 801 at Fri Dec 4 12:30:45 2020, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe) + Closed-shell transformation, MDV= 33554432 ITran=4 ISComp=1. + Semi-Direct transformation. + ModeAB= 2 MOrb= 1 LenV= 33275809 + LASXX= 166635 LTotXX= 166635 LenRXX= 166635 + LTotAB= 173881 MaxLAS= 173950 LenRXY= 173950 + NonZer= 333270 LenScr= 917504 LnRSAI= 0 + LnScr1= 0 LExtra= 0 Total= 1258089 + MaxDsk= -1 SrtSym= F ITran= 4 + DoSDTr: NPSUse= 1 + JobTyp=0 Pass 1: I= 1 to 1. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Complete sort for second half transformation. + Second half transformation complete. + Spin components of T(2) and E(2): + alpha-alpha T2 = 0.0000000000D+00 E2= 0.0000000000D+00 + alpha-beta T2 = 0.2252881018D-01 E2= -0.3868605818D-01 + beta-beta T2 = 0.0000000000D+00 E2= 0.0000000000D+00 + ANorm= 0.1011201666D+01 + E2 = -0.3868605818D-01 EUMP2 = -0.10720028532228D+01 + Leave Link 804 at Fri Dec 4 12:30:45 2020, MaxMem= 33554432 cpu: 0.3 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe) + CIDS: MDV= 33554432. + IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0 + Using DD3R+UMP44R for 1st iteration, S=T. + Using DD4RQ for 2nd and later iterations. + Keep R2 and R3 ints in memory in canonical form, NReq=8119048. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 2485 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Coupled Cluster theory with single and double substitutions + =========================================================== + Iterations= 50 Convergence= 0.100D-07 + Iteration Nr. 1 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + MP4(R+Q)= 0.87155086D-03 + Maximum subspace dimension= 5 + Norm of the A-vectors is 5.7968537D-02 conv= 1.00D-06. + RLE energy= -0.0490401120 + E3= -0.90533362D-02 EUMP3= -0.10810561894D+01 + E4(DQ)= -0.38430996D-02 UMP4(DQ)= -0.10848992890D+01 + E4(SDQ)= -0.43551948D-02 UMP4(SDQ)= -0.10854113842D+01 + VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: + DE(Corr)= -0.46854021E-01 E(Corr)= -1.0801708165 + NORM(A)= 0.10227223D+01 + Iteration Nr. 2 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Norm of the A-vectors is 2.4690612D-02 conv= 1.00D-06. + RLE energy= -0.0554892958 + DE(Corr)= -0.52440922E-01 E(CORR)= -1.0857577172 Delta=-5.59D-03 + NORM(A)= 0.10322049D+01 + Iteration Nr. 3 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Norm of the A-vectors is 4.4622288D-03 conv= 1.00D-06. + RLE energy= -0.0556650211 + DE(Corr)= -0.55364860E-01 E(CORR)= -1.0886816548 Delta=-2.92D-03 + NORM(A)= 0.10333497D+01 + Iteration Nr. 4 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Norm of the A-vectors is 8.0567753D-04 conv= 1.00D-06. + RLE energy= -0.0557910132 + DE(Corr)= -0.55722389E-01 E(CORR)= -1.0890391841 Delta=-3.58D-04 + NORM(A)= 0.10336227D+01 + Iteration Nr. 5 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Norm of the A-vectors is 9.6319580D-05 conv= 1.00D-06. + RLE energy= -0.0557778624 + DE(Corr)= -0.55783090E-01 E(CORR)= -1.0890998850 Delta=-6.07D-05 + NORM(A)= 0.10336079D+01 + Iteration Nr. 6 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Norm of the A-vectors is 1.4675245D-05 conv= 1.00D-06. + RLE energy= -0.0557780961 + DE(Corr)= -0.55778090E-01 E(CORR)= -1.0890948846 Delta= 5.00D-06 + NORM(A)= 0.10336089D+01 + Iteration Nr. 7 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Norm of the A-vectors is 2.8833909D-06 conv= 1.00D-06. + RLE energy= -0.0557782665 + DE(Corr)= -0.55778158E-01 E(CORR)= -1.0890949526 Delta=-6.81D-08 + NORM(A)= 0.10336092D+01 + Iteration Nr. 8 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Norm of the A-vectors is 7.2677419D-07 conv= 1.00D-06. + RLE energy= -0.0557782313 + DE(Corr)= -0.55778238E-01 E(CORR)= -1.0890950334 Delta=-8.07D-08 + NORM(A)= 0.10336092D+01 + Iteration Nr. 9 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Norm of the A-vectors is 1.1072222D-07 conv= 1.00D-06. + RLE energy= -0.0557782189 + DE(Corr)= -0.55778224E-01 E(CORR)= -1.0890950193 Delta= 1.41D-08 + NORM(A)= 0.10336092D+01 + Iteration Nr. 10 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Norm of the A-vectors is 1.6274610D-08 conv= 1.00D-06. + RLE energy= -0.0557782194 + DE(Corr)= -0.55778220E-01 E(CORR)= -1.0890950146 Delta= 4.70D-09 + NORM(A)= 0.10336092D+01 + CI/CC converged in 10 iterations to DelEn= 4.70D-09 Conv= 1.00D-08 ErrA1= 1.63D-08 Conv= 1.00D-06 + Dominant configurations: + *********************** + Spin Case I J A B Value + ABAB 1 1 2 2 -0.175824D+00 + ABAB 1 1 2 4 0.101608D+00 + ABAB 1 1 4 2 0.101608D+00 + Largest amplitude= 1.76D-01 + + Z-AMPLITUDE ITERATIONS + + + ====================================== + + EOM-CCSD + + ====================================== + + Processing Closed Shell Singlets + + ***************************************************** + Starting Irrep 1 + Dimension of the space: + Singles AA= 69, Singles BB= 69, Doubles AA= 0, + Doubles AB= 4761, Doubles BB= 0, Total= 4830 + EnOnly = T DoTwo = F, DoSame = F, DoRgt = T, DoLft = F, DoTrip = F, + MSek = 10, InMSek = 10, MConv = 10, MaxMI = 200, Conv = 1.00D-05 + + Right Eigenvector. + + Vector Nr. 1 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 2 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 3 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 4 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 5 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 6 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 7 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 8 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 9 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 10 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 10, NOld= 0, NNew= 10 + Right eigenvalues (eV) at iteration 1 + Root 1 = 10.480785691479 + Root 2 = 14.738461699425 + Root 3 = 17.690165051900 + Root 4 = 18.204596146285 + Root 5 = 18.204596146285 + Root 6 = 22.995125727526 + Root 7 = 23.968890777749 + Root 8 = 23.968890777749 + Root 9 = 32.253555708690 + Root 10 = 36.812396803641 + Right complex eigenvalues found among the MSek states: 4 + Norms of the Right Residuals + Root I= 1 Norm= 4.15D-01 Max= 1.14D-01 + Root I= 2 Norm= 3.31D-01 Max= 1.17D-01 + Root I= 3 Norm= 4.70D-01 Max= 8.62D-02 + Root I= 4 Norm= 4.07D-01 Max= 1.05D-01 + Root I= 5 Norm= 4.07D-01 Max= 8.59D-02 + Root I= 6 Norm= 3.85D-01 Max= 1.23D-01 + Root I= 7 Norm= 3.49D-01 Max= 8.04D-02 + Root I= 8 Norm= 3.49D-01 Max= 8.24D-02 + Root I= 9 Norm= 3.65D-01 Max= 9.82D-02 + Root I= 10 Norm= 4.66D-01 Max= 9.74D-02 + Root I= 11 Norm= 8.80D-01 Max= 7.80D-01 + Root I= 12 Norm= 8.80D-01 Max= 5.58D-01 + Root I= 13 Norm= 9.48D-01 Max= 7.10D-01 + Root I= 14 Norm= 9.48D-01 Max= 7.45D-01 + New vectors created: 14 + + Right Eigenvector. + + Vector Nr. 11 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 12 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 13 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 14 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 15 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 16 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 17 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 18 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 19 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 20 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 21 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 22 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 23 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 24 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 24, NOld= 10, NNew= 14 + Right eigenvalues (eV) at iteration 2 + Root 1 = 9.363140324316 + Root 2 = 13.601766470906 + Root 3 = 16.188571046815 + Root 4 = 17.102673567488 + Root 5 = 17.102673567488 + Root 6 = 17.270589045923 + Root 7 = 21.078216469884 + Root 8 = 21.078216469884 + Root 9 = 23.910600738309 + Root 10 = 25.814220258975 + Right complex eigenvalues found among the MSek states: 4 + Norms of the Right Residuals + Root I= 1 Norm= 1.27D-01 Max= 2.13D-02 + Root I= 2 Norm= 2.06D-01 Max= 3.45D-02 + Root I= 3 Norm= 1.93D-01 Max= 3.03D-02 + Root I= 4 Norm= 8.63D-02 Max= 2.47D-02 + Root I= 5 Norm= 8.63D-02 Max= 2.24D-02 + Root I= 6 Norm= 4.59D-01 Max= 1.32D-01 + Root I= 7 Norm= 1.93D-01 Max= 1.01D-01 + Root I= 8 Norm= 1.93D-01 Max= 1.11D-01 + Root I= 9 Norm= 3.62D-01 Max= 7.81D-02 + Root I= 10 Norm= 6.79D-01 Max= 1.93D-01 + Root I= 11 Norm= 6.43D-01 Max= 5.24D-01 + Root I= 12 Norm= 6.43D-01 Max= 4.52D-01 + Root I= 13 Norm= 8.50D-01 Max= 5.82D-01 + Root I= 14 Norm= 8.50D-01 Max= 5.73D-01 + New vectors created: 14 + + Right Eigenvector. + + Vector Nr. 25 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 26 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 27 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 28 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 29 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 30 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 31 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 32 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 33 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 34 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 35 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 36 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 37 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 38 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 38, NOld= 24, NNew= 14 + Right eigenvalues (eV) at iteration 3 + Root 1 = 9.311150076079 + Root 2 = 13.226433346698 + Root 3 = 14.751037014692 + Root 4 = 15.949206640990 + Root 5 = 17.037582580120 + Root 6 = 17.037582580120 + Root 7 = 20.441888210405 + Root 8 = 20.441888210405 + Root 9 = 21.685351148526 + Root 10 = 22.590921815246 + Right complex eigenvalues found among the MSek states: 4 + Norms of the Right Residuals + Root I= 1 Norm= 2.43D-02 Max= 3.44D-03 + Root I= 2 Norm= 9.21D-02 Max= 1.53D-02 + Root I= 3 Norm= 1.23D-01 Max= 2.36D-02 + Root I= 4 Norm= 6.11D-02 Max= 1.13D-02 + Root I= 5 Norm= 1.98D-02 Max= 5.98D-03 + Root I= 6 Norm= 1.98D-02 Max= 6.37D-03 + Root I= 7 Norm= 6.13D-02 Max= 1.77D-02 + Root I= 8 Norm= 6.13D-02 Max= 2.24D-02 + Root I= 9 Norm= 1.30D-01 Max= 1.64D-02 + Root I= 10 Norm= 1.55D-01 Max= 3.23D-02 + Root I= 11 Norm= 6.55D-01 Max= 4.61D-01 + Root I= 12 Norm= 6.55D-01 Max= 5.64D-01 + Root I= 13 Norm= 8.50D-01 Max= 4.84D-01 + Root I= 14 Norm= 8.50D-01 Max= 3.92D-01 + New vectors created: 14 + + Right Eigenvector. + + Vector Nr. 39 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 40 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 41 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 42 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 43 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 44 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 45 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 46 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 47 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 48 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 49 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 50 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 51 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 52 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 52, NOld= 38, NNew= 14 + Right eigenvalues (eV) at iteration 4 + Root 1 = 9.310520423183 + Root 2 = 13.199962362552 + Root 3 = 14.645291147713 + Root 4 = 15.938923769689 + Root 5 = 17.036900455959 + Root 6 = 17.036900455959 + Root 7 = 20.419192752425 + Root 8 = 20.419192752425 + Root 9 = 21.560706263872 + Root 10 = 22.393226350813 + Right complex eigenvalues found among the MSek states: 4 + Norms of the Right Residuals + Root I= 1 Norm= 3.98D-03 Max= 5.53D-04 + Root I= 2 Norm= 1.91D-02 Max= 4.20D-03 + Root I= 3 Norm= 2.36D-02 Max= 5.81D-03 + Root I= 4 Norm= 1.13D-02 Max= 2.56D-03 + Root I= 5 Norm= 3.36D-03 Max= 5.27D-04 + Root I= 6 Norm= 3.36D-03 Max= 6.18D-04 + Root I= 7 Norm= 1.33D-02 Max= 3.49D-03 + Root I= 8 Norm= 1.33D-02 Max= 4.23D-03 + Root I= 9 Norm= 2.80D-02 Max= 4.84D-03 + Root I= 10 Norm= 6.21D-02 Max= 9.67D-03 + Root I= 11 Norm= 6.37D-01 Max= 4.52D-01 + Root I= 12 Norm= 6.37D-01 Max= 5.30D-01 + Root I= 13 Norm= 8.85D-01 Max= 5.25D-01 + Root I= 14 Norm= 8.85D-01 Max= 4.00D-01 + New vectors created: 14 + + Right Eigenvector. + + Vector Nr. 53 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 54 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 55 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 56 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 57 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 58 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 59 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 60 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 61 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 62 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 63 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 64 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 65 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 66 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 66, NOld= 52, NNew= 14 + Right eigenvalues (eV) at iteration 5 + Root 1 = 9.310496254478 + Root 2 = 13.200395600590 + Root 3 = 14.641350246012 + Root 4 = 15.938225852894 + Root 5 = 17.036791452500 + Root 6 = 17.036791452500 + Root 7 = 20.416322028170 + Root 8 = 20.416322028170 + Root 9 = 21.551987752304 + Root 10 = 22.369235882285 + Right complex eigenvalues found among the MSek states: 4 + Norms of the Right Residuals + Root I= 1 Norm= 4.95D-04 Max= 7.58D-05 + Root I= 2 Norm= 2.88D-03 Max= 3.97D-04 + Root I= 3 Norm= 3.79D-03 Max= 5.70D-04 + Root I= 4 Norm= 1.63D-03 Max= 3.59D-04 + Root I= 5 Norm= 4.94D-04 Max= 1.28D-04 + Root I= 6 Norm= 4.94D-04 Max= 1.33D-04 + Root I= 7 Norm= 2.43D-03 Max= 4.92D-04 + Root I= 8 Norm= 2.43D-03 Max= 4.92D-04 + Root I= 9 Norm= 4.79D-03 Max= 9.00D-04 + Root I= 10 Norm= 1.46D-02 Max= 2.52D-03 + Root I= 11 Norm= 6.33D-01 Max= 5.38D-01 + Root I= 12 Norm= 6.33D-01 Max= 5.72D-01 + Root I= 13 Norm= 7.73D-01 Max= 4.00D-01 + Root I= 14 Norm= 7.73D-01 Max= 4.01D-01 + New vectors created: 14 + + Right Eigenvector. + + Vector Nr. 67 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 68 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 69 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 70 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 71 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 72 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 73 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 74 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 75 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 76 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 77 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 78 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 79 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 80 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 80, NOld= 66, NNew= 14 + Right eigenvalues (eV) at iteration 6 + Root 1 = 9.310486059163 + Root 2 = 13.200563839305 + Root 3 = 14.641387086350 + Root 4 = 15.938289705709 + Root 5 = 17.036786694432 + Root 6 = 17.036786694432 + Root 7 = 20.415837355806 + Root 8 = 20.415837355806 + Root 9 = 21.551286428025 + Root 10 = 22.367369745581 + Right complex eigenvalues found among the MSek states: 4 + Norms of the Right Residuals + Root I= 1 Norm= 6.51D-05 Max= 8.91D-06 + Root I= 2 Norm= 3.81D-04 Max= 7.37D-05 + Root I= 3 Norm= 5.85D-04 Max= 1.37D-04 + Root I= 4 Norm= 2.39D-04 Max= 3.83D-05 + Root I= 5 Norm= 7.55D-05 Max= 2.03D-05 + Root I= 6 Norm= 7.55D-05 Max= 2.00D-05 + Root I= 7 Norm= 4.83D-04 Max= 7.90D-05 + Root I= 8 Norm= 4.83D-04 Max= 6.10D-05 + Root I= 9 Norm= 8.91D-04 Max= 1.44D-04 + Root I= 10 Norm= 3.57D-03 Max= 6.10D-04 + Root I= 11 Norm= 6.33D-01 Max= 5.40D-01 + Root I= 12 Norm= 6.33D-01 Max= 5.73D-01 + Root I= 13 Norm= 8.38D-01 Max= 4.97D-01 + Root I= 14 Norm= 8.38D-01 Max= 4.29D-01 + New vectors created: 14 + + Right Eigenvector. + + Vector Nr. 81 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 82 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 83 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 84 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 85 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 86 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 87 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 88 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 89 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 90 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 91 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 92 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 93 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 94 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 94, NOld= 80, NNew= 14 + Right eigenvalues (eV) at iteration 7 + Root 1 = 9.310482997034 + Root 2 = 13.200572119544 + Root 3 = 14.641398917485 + Root 4 = 15.938287201767 + Root 5 = 17.036781804589 + Root 6 = 17.036781804589 + Root 7 = 20.415858634155 + Root 8 = 20.415858634155 + Root 9 = 21.551081543712 + Root 10 = 22.367309353152 + Right complex eigenvalues found among the MSek states: 2 + Norms of the Right Residuals + Root I= 1 Norm= 8.94D-06 Max= 1.51D-06 + Root I= 2 Norm= 6.29D-05 Max= 1.32D-05 + Root I= 3 Norm= 1.04D-04 Max= 2.14D-05 + Root I= 4 Norm= 2.73D-05 Max= 3.91D-06 + Root I= 5 Norm= 1.34D-05 Max= 2.57D-06 + Root I= 6 Norm= 1.34D-05 Max= 2.93D-06 + Root I= 7 Norm= 4.61D-05 Max= 1.06D-05 + Root I= 8 Norm= 4.61D-05 Max= 1.04D-05 + Root I= 9 Norm= 1.43D-04 Max= 2.11D-05 + Root I= 10 Norm= 8.27D-04 Max= 1.20D-04 + Root I= 11 Norm= 7.87D-01 Max= 3.90D-01 + Root I= 12 Norm= 7.87D-01 Max= 4.44D-01 + New vectors created: 12 + + Right Eigenvector. + + Vector Nr. 95 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 96 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 97 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 98 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 99 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 100 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 101 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 102 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 103 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 104 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 105 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 106 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 106, NOld= 94, NNew= 12 + Right eigenvalues (eV) at iteration 8 + Root 1 = 9.310482702534 + Root 2 = 13.200573843735 + Root 3 = 14.641404931487 + Root 4 = 15.938286073746 + Root 5 = 17.036781043937 + Root 6 = 17.036781043937 + Root 7 = 20.415856070985 + Root 8 = 20.415856070985 + Root 9 = 21.551061048011 + Root 10 = 22.367297853949 + Right complex eigenvalues found among the MSek states: 2 + Norms of the Right Residuals + Root I= 1 Norm= 1.16D-06 Max= 2.85D-07 + Root I= 2 Norm= 1.23D-05 Max= 2.47D-06 + Root I= 3 Norm= 1.99D-05 Max= 3.58D-06 + Root I= 4 Norm= 3.31D-06 Max= 5.30D-07 + Root I= 5 Norm= 2.33D-06 Max= 4.30D-07 + Root I= 6 Norm= 2.26D-06 Max= 4.29D-07 + Root I= 7 Norm= 5.56D-06 Max= 1.04D-06 + Root I= 8 Norm= 5.56D-06 Max= 1.06D-06 + Root I= 9 Norm= 1.86D-05 Max= 2.62D-06 + Root I= 10 Norm= 2.03D-04 Max= 2.71D-05 + Root I= 11 Norm= 7.74D-01 Max= 4.44D-01 + Root I= 12 Norm= 7.74D-01 Max= 4.35D-01 + New vectors created: 10 + + Right Eigenvector. + + Vector Nr. 107 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 108 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 109 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 110 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 111 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 112 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 113 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 114 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 115 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 116 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 116, NOld= 106, NNew= 10 + Right eigenvalues (eV) at iteration 9 + Root 1 = 9.310482698796 + Root 2 = 13.200573985415 + Root 3 = 14.641405993662 + Root 4 = 15.938285923242 + Root 5 = 17.036780837194 + Root 6 = 17.036780837615 + Root 7 = 20.415856092775 + Root 8 = 20.415856092775 + Root 9 = 21.551058807995 + Root 10 = 22.367295002383 + Norms of the Right Residuals + Root I= 1 Norm= 1.04D-06 Max= 2.54D-07 + Root I= 2 Norm= 1.62D-06 Max= 3.59D-07 + Root I= 3 Norm= 2.69D-06 Max= 3.77D-07 + Root I= 4 Norm= 1.77D-06 Max= 2.45D-07 + Root I= 5 Norm= 4.72D-07 Max= 1.04D-07 + Root I= 6 Norm= 4.88D-07 Max= 1.07D-07 + Root I= 7 Norm= 7.31D-07 Max= 1.39D-07 + Root I= 8 Norm= 7.22D-07 Max= 1.37D-07 + Root I= 9 Norm= 3.11D-06 Max= 3.84D-07 + Root I= 10 Norm= 4.66D-05 Max= 7.11D-06 + New vectors created: 5 + + Right Eigenvector. + + Vector Nr. 117 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 118 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 119 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 120 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 121 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 121, NOld= 116, NNew= 5 + Right eigenvalues (eV) at iteration 10 + Root 1 = 9.310482698796 + Root 2 = 13.200573994157 + Root 3 = 14.641405946206 + Root 4 = 15.938285923242 + Root 5 = 17.036780799727 + Root 6 = 17.036780800750 + Root 7 = 20.415856158038 + Root 8 = 20.415856160896 + Root 9 = 21.551058807995 + Root 10 = 22.367295118010 + Norms of the Right Residuals + Root I= 1 Norm= 1.04D-06 Max= 2.54D-07 + Root I= 2 Norm= 1.58D-06 Max= 3.24D-07 + Root I= 3 Norm= 2.43D-06 Max= 5.61D-07 + Root I= 4 Norm= 1.77D-06 Max= 2.45D-07 + Root I= 5 Norm= 1.80D-07 Max= 2.56D-08 + Root I= 6 Norm= 2.22D-07 Max= 2.30D-08 + Root I= 7 Norm= 2.48D-07 Max= 3.95D-08 + Root I= 8 Norm= 1.88D-07 Max= 3.30D-08 + Root I= 9 Norm= 3.11D-06 Max= 3.84D-07 + Root I= 10 Norm= 6.48D-06 Max= 1.24D-06 + New vectors created: 4 + + Right Eigenvector. + + Vector Nr. 122 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 123 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 124 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 125 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 125, NOld= 121, NNew= 4 + Right eigenvalues (eV) at iteration 11 + Root 1 = 9.310482698796 + Root 2 = 13.200573994157 + Root 3 = 14.641405946206 + Root 4 = 15.938285923242 + Root 5 = 17.036780798756 + Root 6 = 17.036780799568 + Root 7 = 20.415856164854 + Root 8 = 20.415856164854 + Root 9 = 21.551058807995 + Root 10 = 22.367295118010 + Norms of the Right Residuals + Root I= 1 Norm= 1.04D-06 Max= 2.54D-07 + Root I= 2 Norm= 1.58D-06 Max= 3.24D-07 + Root I= 3 Norm= 2.43D-06 Max= 5.61D-07 + Root I= 4 Norm= 1.77D-06 Max= 2.45D-07 + Root I= 5 Norm= 1.55D-07 Max= 2.34D-08 + Root I= 6 Norm= 1.83D-07 Max= 2.93D-08 + Root I= 7 Norm= 1.93D-07 Max= 2.85D-08 + Root I= 8 Norm= 1.57D-07 Max= 2.19D-08 + Root I= 9 Norm= 3.11D-06 Max= 3.84D-07 + Root I= 10 Norm= 6.48D-06 Max= 1.24D-06 + New vectors created: 3 + + Right Eigenvector. + + Vector Nr. 126 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 127 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 128 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 128, NOld= 125, NNew= 3 + Right eigenvalues (eV) at iteration 12 + Root 1 = 9.310482698796 + Root 2 = 13.200573994157 + Root 3 = 14.641405946206 + Root 4 = 15.938285923242 + Root 5 = 17.036780798715 + Root 6 = 17.036780798755 + Root 7 = 20.415856166277 + Root 8 = 20.415856166728 + Root 9 = 21.551058807995 + Root 10 = 22.367295118010 + Norms of the Right Residuals + Root I= 1 Norm= 1.04D-06 Max= 2.54D-07 + Root I= 2 Norm= 1.58D-06 Max= 3.24D-07 + Root I= 3 Norm= 2.43D-06 Max= 5.61D-07 + Root I= 4 Norm= 1.77D-06 Max= 2.45D-07 + Root I= 5 Norm= 2.89D-07 Max= 3.87D-08 + Root I= 6 Norm= 3.00D-07 Max= 4.52D-08 + Root I= 7 Norm= 2.43D-07 Max= 3.85D-08 + Root I= 8 Norm= 2.29D-07 Max= 3.06D-08 + Root I= 9 Norm= 3.11D-06 Max= 3.84D-07 + Root I= 10 Norm= 6.48D-06 Max= 1.24D-06 + New vectors created: 4 + + Right Eigenvector. + + Vector Nr. 129 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 130 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 131 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 132 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 132, NOld= 128, NNew= 4 + Right eigenvalues (eV) at iteration 13 + Root 1 = 9.310482698795 + Root 2 = 13.200573994157 + Root 3 = 14.641405946206 + Root 4 = 15.938285923242 + Root 5 = 17.036780797816 + Root 6 = 17.036780798432 + Root 7 = 20.415856166563 + Root 8 = 20.415856167020 + Root 9 = 21.551058807995 + Root 10 = 22.367295118010 + Norms of the Right Residuals + Root I= 1 Norm= 1.04D-06 Max= 2.54D-07 + Root I= 2 Norm= 1.58D-06 Max= 3.24D-07 + Root I= 3 Norm= 2.43D-06 Max= 5.61D-07 + Root I= 4 Norm= 1.77D-06 Max= 2.45D-07 + Root I= 5 Norm= 8.69D-08 Max= 1.24D-08 + Root I= 6 Norm= 1.59D-07 Max= 3.08D-08 + Root I= 7 Norm= 1.88D-07 Max= 2.71D-08 + Root I= 8 Norm= 1.76D-07 Max= 2.93D-08 + Root I= 9 Norm= 3.11D-06 Max= 3.84D-07 + Root I= 10 Norm= 6.48D-06 Max= 1.24D-06 + New vectors created: 3 + + Right Eigenvector. + + Vector Nr. 133 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 134 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 135 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 135, NOld= 132, NNew= 3 + Right eigenvalues (eV) at iteration 14 + Root 1 = 9.310482698796 + Root 2 = 13.200573994157 + Root 3 = 14.641405946206 + Root 4 = 15.938285923242 + Root 5 = 17.036780797813 + Root 6 = 17.036780798447 + Root 7 = 20.415856167210 + Root 8 = 20.415856167210 + Root 9 = 21.551058807995 + Root 10 = 22.367295118010 + Norms of the Right Residuals + Root I= 1 Norm= 1.04D-06 Max= 2.54D-07 + Root I= 2 Norm= 1.58D-06 Max= 3.24D-07 + Root I= 3 Norm= 2.43D-06 Max= 5.61D-07 + Root I= 4 Norm= 1.77D-06 Max= 2.45D-07 + Root I= 5 Norm= 8.80D-08 Max= 1.26D-08 + Root I= 6 Norm= 1.57D-07 Max= 3.07D-08 + Root I= 7 Norm= 1.67D-07 Max= 3.24D-08 + Root I= 8 Norm= 1.47D-07 Max= 2.42D-08 + Root I= 9 Norm= 3.11D-06 Max= 3.84D-07 + Root I= 10 Norm= 6.48D-06 Max= 1.24D-06 + New vectors created: 1 + + Right Eigenvector. + + Vector Nr. 136 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 136, NOld= 135, NNew= 1 + Right eigenvalues (eV) at iteration 15 + Root 1 = 9.310482698796 + Root 2 = 13.200573994157 + Root 3 = 14.641405946206 + Root 4 = 15.938285923242 + Root 5 = 17.036780797813 + Root 6 = 17.036780798447 + Root 7 = 20.415856167144 + Root 8 = 20.415856167144 + Root 9 = 21.551058807995 + Root 10 = 22.367295118010 + Norms of the Right Residuals + Root I= 1 Norm= 1.04D-06 Max= 2.54D-07 + Root I= 2 Norm= 1.58D-06 Max= 3.24D-07 + Root I= 3 Norm= 2.43D-06 Max= 5.61D-07 + Root I= 4 Norm= 1.77D-06 Max= 2.45D-07 + Root I= 5 Norm= 8.80D-08 Max= 1.26D-08 + Root I= 6 Norm= 1.57D-07 Max= 3.07D-08 + Root I= 7 Norm= 1.32D-07 Max= 2.14D-08 + Root I= 8 Norm= 1.05D-07 Max= 2.00D-08 + Root I= 9 Norm= 3.11D-06 Max= 3.84D-07 + Root I= 10 Norm= 6.48D-06 Max= 1.24D-06 + New vectors created: 0 + Final Eigenvalues for Irrep 1: + Root Hartree eV nm + 1 0.342153958304 9.310482698796 133.166229456651 + 2 0.485112189143 13.200573994157 93.923330604318 + 3 0.538061791391 14.641405946206 84.680520434670 + 4 0.585721255669 15.938285923242 77.790163973156 + 5 0.626090201261 17.036780797813 72.774422006953 + 6 0.626090201285 17.036780798447 72.774422004246 + 7 0.750268941551 20.415856167144 60.729359830391 + 8 0.750268941551 20.415856167144 60.729359830391 + 9 0.791986872792 21.551058807995 57.530439059451 + 10 0.821983006549 22.367295118010 55.431015188855 + + ============================================== + + EOM-CCSD transition properties + + ============================================== + + Excitation energies and oscillator strengths: + + ---------------------------------------------- + Excited State 1: Singlet-A 9.3105 eV 133.17 nm f=? + Right Eigenvector + Alpha Singles Amplitudes + I SymI A SymA Value + 1 1 2 1 0.692781 + Beta Singles Amplitudes + I SymI A SymA Value + 1 1 2 1 0.692781 + + ---------------------------------------------- + Excited State 2: Singlet-A 13.2006 eV 93.92 nm f=? + Right Eigenvector + Alpha Singles Amplitudes + I SymI A SymA Value + 1 1 3 1 0.578336 + Beta Singles Amplitudes + I SymI A SymA Value + 1 1 3 1 0.578336 + Alpha-Beta Doubles Amplitudes + I SymI J SymJ A SymA B SymB Value + 1 1 1 1 2 1 2 1 -0.417027 + 1 1 1 1 2 1 4 1 0.210567 + 1 1 1 1 3 1 3 1 0.133064 + 1 1 1 1 4 1 2 1 0.210567 + + ---------------------------------------------- + Excited State 3: Singlet-A 14.6414 eV 84.68 nm f=? + Right Eigenvector + Alpha Singles Amplitudes + I SymI A SymA Value + 1 1 3 1 0.349783 + 1 1 7 1 -0.171826 + Beta Singles Amplitudes + I SymI A SymA Value + 1 1 3 1 0.349783 + 1 1 7 1 -0.171826 + Alpha-Beta Doubles Amplitudes + I SymI J SymJ A SymA B SymB Value + 1 1 1 1 2 1 2 1 0.786080 + 1 1 1 1 2 1 4 1 -0.171976 + 1 1 1 1 4 1 2 1 -0.171976 + + ---------------------------------------------- + Excited State 4: Singlet-A 15.9383 eV 77.79 nm f=? + Right Eigenvector + Alpha Singles Amplitudes + I SymI A SymA Value + 1 1 4 1 0.643498 + Beta Singles Amplitudes + I SymI A SymA Value + 1 1 4 1 0.643498 + Alpha-Beta Doubles Amplitudes + I SymI J SymJ A SymA B SymB Value + 1 1 1 1 2 1 3 1 0.258924 + 1 1 1 1 3 1 2 1 0.258924 + + ---------------------------------------------- + Excited State 5: Singlet-A 17.0368 eV 72.77 nm f=? + Right Eigenvector + Alpha Singles Amplitudes + I SymI A SymA Value + 1 1 5 1 -0.621216 + 1 1 6 1 -0.298540 + Beta Singles Amplitudes + I SymI A SymA Value + 1 1 5 1 -0.621216 + 1 1 6 1 -0.298540 + Alpha-Beta Doubles Amplitudes + I SymI J SymJ A SymA B SymB Value + 1 1 1 1 2 1 9 1 0.106516 + 1 1 1 1 9 1 2 1 0.106516 + + ---------------------------------------------- + Excited State 6: Singlet-A 17.0368 eV 72.77 nm f=? + Right Eigenvector + Alpha Singles Amplitudes + I SymI A SymA Value + 1 1 5 1 0.429791 + 1 1 6 1 -0.538809 + Beta Singles Amplitudes + I SymI A SymA Value + 1 1 5 1 0.429791 + 1 1 6 1 -0.538809 + + ---------------------------------------------- + Excited State 7: Singlet-A 20.4159 eV 60.73 nm f=? + Right Eigenvector + Alpha Singles Amplitudes + I SymI A SymA Value + 1 1 8 1 -0.288116 + 1 1 9 1 0.420205 + Beta Singles Amplitudes + I SymI A SymA Value + 1 1 8 1 -0.288116 + 1 1 9 1 0.420205 + Alpha-Beta Doubles Amplitudes + I SymI J SymJ A SymA B SymB Value + 1 1 1 1 2 1 5 1 -0.407220 + 1 1 1 1 2 1 6 1 0.185994 + 1 1 1 1 4 1 5 1 0.164378 + 1 1 1 1 5 1 2 1 -0.407220 + 1 1 1 1 5 1 4 1 0.164378 + 1 1 1 1 6 1 2 1 0.185994 + + ---------------------------------------------- + Excited State 8: Singlet-A 20.4159 eV 60.73 nm f=? + Right Eigenvector + Alpha Singles Amplitudes + I SymI A SymA Value + 1 1 8 1 0.294827 + 1 1 9 1 0.415524 + Beta Singles Amplitudes + I SymI A SymA Value + 1 1 8 1 0.294827 + 1 1 9 1 0.415524 + Alpha-Beta Doubles Amplitudes + I SymI J SymJ A SymA B SymB Value + 1 1 1 1 2 1 5 1 -0.315202 + 1 1 1 1 2 1 6 1 -0.317914 + 1 1 1 1 4 1 5 1 0.127234 + 1 1 1 1 4 1 6 1 0.128329 + 1 1 1 1 5 1 2 1 -0.315202 + 1 1 1 1 5 1 4 1 0.127234 + 1 1 1 1 6 1 2 1 -0.317914 + 1 1 1 1 6 1 4 1 0.128329 + + ---------------------------------------------- + Excited State 9: Singlet-A 21.5511 eV 57.53 nm f=? + Right Eigenvector + Alpha Singles Amplitudes + I SymI A SymA Value + 1 1 4 1 -0.260977 + Beta Singles Amplitudes + I SymI A SymA Value + 1 1 4 1 -0.260977 + Alpha-Beta Doubles Amplitudes + I SymI J SymJ A SymA B SymB Value + 1 1 1 1 2 1 3 1 0.564721 + 1 1 1 1 3 1 2 1 0.564721 + 1 1 1 1 3 1 4 1 -0.291227 + 1 1 1 1 4 1 3 1 -0.291227 + + ---------------------------------------------- + Excited State 10: Singlet-A 22.3673 eV 55.43 nm f=? + Right Eigenvector + Alpha Singles Amplitudes + I SymI A SymA Value + 1 1 7 1 -0.623136 + Beta Singles Amplitudes + I SymI A SymA Value + 1 1 7 1 -0.623136 + Alpha-Beta Doubles Amplitudes + I SymI J SymJ A SymA B SymB Value + 1 1 1 1 2 1 2 1 -0.342808 + 1 1 1 1 2 1 4 1 -0.102112 + 1 1 1 1 4 1 2 1 -0.102112 + 1 1 1 1 4 1 4 1 0.185358 + Total Energy, E(EOM-CCSD) = -0.267112008052 + SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=2 NState= 10 LETran= 350. + Discarding MO integrals. + Leave Link 913 at Fri Dec 4 12:31:44 2020, MaxMem= 33554432 cpu: 8.8 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l108.exe) + Variable Step Value + -------- ---- ----------- + 1 18 2.645617 + Leave Link 108 at Fri Dec 4 12:31:44 2020, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe) + --------------------------------------------------------------------------------------------------- + Z-MATRIX (ANGSTROMS AND DEGREES) + CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J + --------------------------------------------------------------------------------------------------- + 1 1 H + 2 2 H 1 1.400000( 1) + --------------------------------------------------------------------------------------------------- + Z-Matrix orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 0.000000 0.000000 1.400000 + --------------------------------------------------------------------- + Symmetry turned off by external request. + Stoichiometry H2 + Framework group D*H[C*(H.H)] + Deg. of freedom 1 + Full point group D*H NOp 8 + Rotational constants (GHZ): 0.0000000 511.6888778 511.6888778 + Leave Link 202 at Fri Dec 4 12:31:44 2020, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) + Standard basis: CC-pVQZ (6D, 10F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + 70 basis functions, 74 primitive gaussians, 70 cartesian basis functions + 1 alpha electrons 1 beta electrons + nuclear repulsion energy 0.3779837204 Hartrees. + IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 + IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 + NAtoms= 2 NActive= 2 NUniq= 2 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 1 integral format. + Two-electron integral symmetry is turned off. + Leave Link 301 at Fri Dec 4 12:31:44 2020, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + NBasis= 70 RedAO= T EigKep= 7.34D-04 NBF= 70 + NBsUse= 70 1.00D-06 EigRej= -1.00D+00 NBFU= 70 + Leave Link 302 at Fri Dec 4 12:31:44 2020, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l308.exe) + Leave Link 308 at Fri Dec 4 12:31:45 2020, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Fri Dec 4 12:31:45 2020, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) + Initial guess from the checkpoint file: "./Gau-33080.chk" + B after Tr= 0.000000 0.000000 0.047243 + Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. + Guess basis will be translated and rotated to current coordinates. + JPrj=2 DoOrth=T DoCkMO=T. + Generating alternative initial guess. + ExpMin= 8.99D-02 ExpMax= 8.26D+01 ExpMxC= 8.26D+01 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 + Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Harris En= -1.08857949046841 + Leave Link 401 at Fri Dec 4 12:31:45 2020, MaxMem= 33554432 cpu: 0.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe) + Closed shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + Two-electron integral symmetry not used. + Keep R1 ints in memory in canonical form, NReq=5071905. + IVT= 34094 IEndB= 34094 NGot= 33554432 MDV= 30431484 + LenX= 30431484 LenY= 30426143 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 2485 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + + Cycle 1 Pass 1 IDiag 1: + E= -1.02351483064681 + DIIS: error= 3.23D-03 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -1.02351483064681 IErMin= 1 ErrMin= 3.23D-03 + ErrMax= 3.23D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.85D-05 BMatP= 6.85D-05 + IDIUse=3 WtCom= 9.68D-01 WtEn= 3.23D-02 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 1.808 Goal= None Shift= 0.000 + GapD= 1.808 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. + RMSDP=7.86D-05 MaxDP=1.54D-03 OVMax= 5.94D-03 + + Cycle 2 Pass 1 IDiag 1: + E= -1.02360284453984 Delta-E= -0.000088013893 Rises=F Damp=F + DIIS: error= 5.03D-04 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -1.02360284453984 IErMin= 2 ErrMin= 5.03D-04 + ErrMax= 5.03D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.33D-06 BMatP= 6.85D-05 + IDIUse=3 WtCom= 9.95D-01 WtEn= 5.03D-03 + Coeff-Com: -0.129D+00 0.113D+01 + Coeff-En: 0.000D+00 0.100D+01 + Coeff: -0.128D+00 0.113D+01 + Gap= 0.498 Goal= None Shift= 0.000 + RMSDP=2.59D-05 MaxDP=5.66D-04 DE=-8.80D-05 OVMax= 1.42D-03 + + Cycle 3 Pass 1 IDiag 1: + E= -1.02360617459144 Delta-E= -0.000003330052 Rises=F Damp=F + DIIS: error= 3.38D-05 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -1.02360617459144 IErMin= 3 ErrMin= 3.38D-05 + ErrMax= 3.38D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.02D-08 BMatP= 1.33D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.237D-01-0.246D+00 0.122D+01 + Coeff: 0.237D-01-0.246D+00 0.122D+01 + Gap= 0.498 Goal= None Shift= 0.000 + RMSDP=6.14D-06 MaxDP=1.65D-04 DE=-3.33D-06 OVMax= 2.26D-04 + + Cycle 4 Pass 1 IDiag 1: + E= -1.02360623996782 Delta-E= -0.000000065376 Rises=F Damp=F + DIIS: error= 3.76D-06 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -1.02360623996782 IErMin= 4 ErrMin= 3.76D-06 + ErrMax= 3.76D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.64D-10 BMatP= 2.02D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.305D-02 0.349D-01-0.225D+00 0.119D+01 + Coeff: -0.305D-02 0.349D-01-0.225D+00 0.119D+01 + Gap= 0.498 Goal= None Shift= 0.000 + RMSDP=7.78D-07 MaxDP=2.25D-05 DE=-6.54D-08 OVMax= 1.84D-05 + + Cycle 5 Pass 1 IDiag 1: + E= -1.02360624041292 Delta-E= -0.000000000445 Rises=F Damp=F + DIIS: error= 1.76D-07 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -1.02360624041292 IErMin= 5 ErrMin= 1.76D-07 + ErrMax= 1.76D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.09D-13 BMatP= 1.64D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.246D-03-0.296D-02 0.206D-01-0.140D+00 0.112D+01 + Coeff: 0.246D-03-0.296D-02 0.206D-01-0.140D+00 0.112D+01 + Gap= 0.498 Goal= None Shift= 0.000 + RMSDP=3.84D-08 MaxDP=1.09D-06 DE=-4.45D-10 OVMax= 6.28D-07 + + Cycle 6 Pass 1 IDiag 1: + E= -1.02360624041357 Delta-E= -0.000000000001 Rises=F Damp=F + DIIS: error= 7.11D-09 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -1.02360624041357 IErMin= 6 ErrMin= 7.11D-09 + ErrMax= 7.11D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.02D-16 BMatP= 3.09D-13 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.178D-04 0.216D-03-0.155D-02 0.113D-01-0.114D+00 0.110D+01 + Coeff: -0.178D-04 0.216D-03-0.155D-02 0.113D-01-0.114D+00 0.110D+01 + Gap= 0.498 Goal= None Shift= 0.000 + RMSDP=1.20D-09 MaxDP=1.74D-08 DE=-6.49D-13 OVMax= 2.61D-08 + + SCF Done: E(RHF) = -1.02360624041 A.U. after 6 cycles + NFock= 6 Conv=0.12D-08 -V/T= 2.3554 + KE= 7.552060939666D-01 PE=-2.649660764982D+00 EE= 4.928647101806D-01 + Leave Link 502 at Fri Dec 4 12:31:47 2020, MaxMem= 33554432 cpu: 0.3 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) + Range of M.O.s used for correlation: 1 70 + NBasis= 70 NAE= 1 NBE= 1 NFC= 0 NFV= 0 + NROrb= 70 NOA= 1 NOB= 1 NVA= 69 NVB= 69 + + **** Warning!!: The largest alpha MO coefficient is 0.14740605D+02 + + Leave Link 801 at Fri Dec 4 12:31:47 2020, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l914.exe) + RHF ground state + Change in basis so generating new CIS guesses. + MDV= 33554432 DFT=F DoStab=F Mixed=F DoRPA=F DoScal=F NonHer=F + Keep R1, R2, and R3 ints in memory in canonical form, NReq=11207707. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 2485 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Making orbital integer symmetry assigments: + 40 initial guesses have been made. + Convergence on wavefunction: 0.001000000000000 + Davidson Disk Diagonalization: ConvIn= 1.00D-03 SkipCon=T Conv= 1.00D-03. + Max sub-space: 200 roots to seek: 40 dimension of matrix: 138 + Iteration 1 Dimension 40 NMult 0 NNew 40 + CISAX will form 40 AO SS matrices at one time. + NMat= 40 NSing= 40 JSym2X= 0. + New state 7 was old state 8 + New state 8 was old state 7 + Excitation Energies [eV] at current iteration: + Root 1 : 8.701764587064959 + Root 2 : 13.205307585249910 + Root 3 : 15.827338763833200 + Root 4 : 16.617816201230580 + Root 5 : 16.617816201230620 + Root 6 : 21.072990399476180 + Root 7 : 22.175682754742620 + Root 8 : 22.175682754742700 + Root 9 : 30.338371238321990 + Root 10 : 35.306915129070060 + Root 11 : 37.112382748870210 + Root 12 : 48.895589944244340 + Root 13 : 49.616023853841820 + Root 14 : 49.616023853842210 + Root 15 : 54.706832663822390 + Root 16 : 54.706832663822450 + Root 17 : 56.061638780087320 + Root 18 : 56.061638780088360 + Root 19 : 56.606079467989390 + Root 20 : 56.606079467989410 + Root 21 : 62.821568029011020 + Root 22 : 62.821568029011140 + Root 23 : 65.689629692060190 + Root 24 : 73.942067157280830 + Root 25 : 77.626669948805060 + Root 26 : 77.626669948805410 + Root 27 : 85.011105967258390 + Root 28 : 86.136481860429730 + Root 29 : 105.062334488019600 + Root 30 : 121.177410602551800 + Root 31 : 121.177410602552200 + Root 32 : 122.227202267632500 + Root 33 : 124.324729982912700 + Root 34 : 124.324729982914100 + Root 35 : 134.994001593169600 + Root 36 : 153.338501786098600 + Root 37 : 153.338501786098800 + Root 38 : 156.197288064296500 + Root 39 : 156.197288064296800 + Root 40 : 163.183742253318100 + Iteration 2 Dimension 64 NMult 40 NNew 24 + CISAX will form 24 AO SS matrices at one time. + NMat= 24 NSing= 24 JSym2X= 0. + Root 1 has converged. + Root 2 has converged. + Root 3 has converged. + New state 4 was old state 5 + Root 4 not converged, maximum delta is 0.107395231494191 + New state 5 was old state 4 + Root 5 not converged, maximum delta is 0.107395231494191 + Root 6 has converged. + Root 7 not converged, maximum delta is 0.027480759381756 + Root 8 not converged, maximum delta is 0.027480759381756 + Root 9 has converged. + Root 10 has converged. + Excitation Energies [eV] at current iteration: + Root 1 : 8.701719632983563 Change is -0.000044954081395 + Root 2 : 13.205266306581280 Change is -0.000041278668626 + Root 3 : 15.827244299927500 Change is -0.000094463905699 + Root 4 : 16.617800862712040 Change is -0.000015338518577 + Root 5 : 16.617800862712120 Change is -0.000015338518456 + Root 6 : 21.072954667444210 Change is -0.000035732031966 + Root 7 : 22.175669613577720 Change is -0.000013141164892 + Root 8 : 22.175669613577910 Change is -0.000013141164786 + Root 9 : 30.338337474747900 Change is -0.000033763574095 + Root 10 : 35.306754594218980 Change is -0.000160534851084 + Root 11 : 37.112244003385880 Change is -0.000138745484328 + Root 12 : 48.895353041393950 Change is -0.000236902850390 + Root 13 : 49.615806918831010 Change is -0.000216935010811 + Root 14 : 49.615806918831080 Change is -0.000216935011131 + Root 15 : 54.706634843714380 Change is -0.000197820108009 + Root 16 : 54.706634843714510 Change is -0.000197820107936 + Root 17 : 56.061533652150990 Change is -0.000105127936333 + Root 18 : 56.061533652151770 Change is -0.000105127936587 + Root 19 : 56.605942812718250 Change is -0.000136655271141 + Root 20 : 56.605942812718380 Change is -0.000136655271032 + Root 21 : 62.821270182292910 Change is -0.000297846718114 + Root 22 : 62.821270182293130 Change is -0.000297846718005 + Root 23 : 65.689526947883150 Change is -0.000102744177050 + Root 24 : 73.941321498083790 Change is -0.000745659197042 + Root 25 : 77.626354837487400 Change is -0.000315111317662 + Root 26 : 77.626354837487870 Change is -0.000315111317541 + Root 27 : 85.010044713706860 Change is -0.001061253551525 + Root 28 : 86.135711022139500 Change is -0.000770838290220 + Root 29 : 105.061775002046500 Change is -0.000559485973094 + Root 30 : 121.176666192427900 Change is -0.000744410124342 + Root 31 : 121.176666192428100 Change is -0.000744410123738 + Root 32 : 122.226508533593600 Change is -0.000693734038907 + Root 33 : 124.323980486915800 Change is -0.000749495996864 + Root 34 : 124.323980486917100 Change is -0.000749495997009 + Root 35 : 134.993277299065500 Change is -0.000724294104065 + Root 36 : 153.338414022002600 Change is -0.000087764096022 + Root 37 : 153.338414022003000 Change is -0.000087764095804 + Root 38 : 156.197275825570300 Change is -0.000012238726211 + Root 39 : 156.197275825570600 Change is -0.000012238726211 + Root 40 : 163.183742253318100 Change is 0.000000000000000 + Convergence achieved on expansion vectors. + *********************************************************************** + Excited states from singles matrix: + *********************************************************************** + + 1PDM for each excited state written to RWF 633 + Ground to excited state transition densities written to RWF 633 + Ground to excited state transition electric dipole moments (Au): + state X Y Z Dip. S. Osc. + 1 0.0000 0.0000 2.0508 4.2057 0.8966 + 2 0.0000 0.0000 0.0000 0.0000 0.0000 + 3 0.0000 0.0000 -0.4527 0.2050 0.0795 + 4 1.3542 -0.4001 0.0000 1.9939 0.8118 + 5 0.4001 1.3542 0.0000 1.9939 0.8118 + 6 0.0000 0.0000 0.0000 0.0000 0.0000 + 7 0.0000 0.0000 0.0000 0.0000 0.0000 + 8 0.0000 0.0000 0.0000 0.0000 0.0000 + 9 0.0000 0.0000 -0.1327 0.0176 0.0131 + 10 0.0000 0.0000 0.0000 0.0000 0.0000 + Ground to excited state transition velocity dipole moments (Au): + state X Y Z Dip. S. Osc. + 1 0.0000 0.0000 -0.4359 0.1900 0.3961 + 2 0.0000 0.0000 0.0000 0.0000 0.0000 + 3 0.0000 0.0000 0.1062 0.0113 0.0129 + 4 -0.6259 0.1849 0.0000 0.4259 0.4649 + 5 -0.1849 -0.6259 0.0000 0.4259 0.4649 + 6 0.0000 0.0000 0.0000 0.0000 0.0000 + 7 0.0000 0.0000 0.0000 0.0000 0.0000 + 8 0.0000 0.0000 0.0000 0.0000 0.0000 + 9 0.0000 0.0000 0.1812 0.0328 0.0196 + 10 0.0000 0.0000 0.0000 0.0000 0.0000 + Ground to excited state transition magnetic dipole moments (Au): + state X Y Z + 1 0.0000 0.0000 0.0000 + 2 0.0000 0.0000 0.0000 + 3 0.0000 0.0000 0.0000 + 4 -0.2446 -0.8279 0.0000 + 5 0.8279 -0.2446 0.0000 + 6 0.0000 0.0000 0.0000 + 7 -0.4813 -0.1005 0.0000 + 8 -0.1005 0.4813 0.0000 + 9 0.0000 0.0000 0.0000 + 10 0.0000 0.0000 0.0000 + Ground to excited state transition velocity quadrupole moments (Au): + state XX YY ZZ XY XZ YZ + 1 0.0000 0.0000 -1.1533 0.0000 0.0000 0.0000 + 2 -0.8446 -0.8446 -0.7028 0.0000 0.0000 0.0000 + 3 0.0000 0.0000 0.2810 0.0000 0.0000 0.0000 + 4 0.0000 0.0000 0.0000 0.0000 -0.8279 0.2446 + 5 0.0000 0.0000 0.0000 0.0000 -0.2446 -0.8279 + 6 -0.3491 -0.3491 1.9323 0.0000 0.0000 0.0000 + 7 0.0000 0.0000 0.0000 0.0000 -0.2715 1.3006 + 8 0.0000 0.0000 0.0000 0.0000 1.3006 0.2715 + 9 0.0000 0.0000 0.4794 0.0000 0.0000 0.0000 + 10 0.4149 0.4149 0.0239 0.0000 0.0000 0.0000 + <0|del|b> * + <0|del|b> * + Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss) + state XX YY ZZ R(velocity) E-M Angle + 1 0.0000 0.0000 0.0000 0.0000 90.00 + 2 0.0000 0.0000 0.0000 0.0000 90.00 + 3 0.0000 0.0000 0.0000 0.0000 90.00 + 4 0.0000 0.0000 0.0000 0.0000 90.00 + 5 0.0000 0.0000 0.0000 0.0000 90.00 + 6 0.0000 0.0000 0.0000 0.0000 90.00 + 7 0.0000 0.0000 0.0000 0.0000 90.00 + 8 0.0000 0.0000 0.0000 0.0000 90.00 + 9 0.0000 0.0000 0.0000 0.0000 90.00 + 10 0.0000 0.0000 0.0000 0.0000 90.00 + 1/2[<0|r|b>* + (<0|rxdel|b>*)*] + Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss) + state XX YY ZZ R(length) + 1 0.0000 0.0000 0.0000 0.0000 + 2 0.0000 0.0000 0.0000 0.0000 + 3 0.0000 0.0000 0.0000 0.0000 + 4 234.2633 -234.2633 0.0000 0.0000 + 5 -234.2633 234.2633 0.0000 0.0000 + 6 0.0000 0.0000 0.0000 0.0000 + 7 0.0000 0.0000 0.0000 0.0000 + 8 0.0000 0.0000 0.0000 0.0000 + 9 0.0000 0.0000 0.0000 0.0000 + 10 0.0000 0.0000 0.0000 0.0000 + 1/2[<0|del|b>* + (<0|r|b>*)*] (Au) + state X Y Z Dip. S. Osc.(frdel) + 1 0.0000 0.0000 -0.8940 0.8940 0.5960 + 2 0.0000 0.0000 0.0000 0.0000 0.0000 + 3 0.0000 0.0000 -0.0481 0.0481 0.0321 + 4 -0.8475 -0.0740 0.0000 0.9215 0.6143 + 5 -0.0740 -0.8475 0.0000 0.9215 0.6143 + 6 0.0000 0.0000 0.0000 0.0000 0.0000 + 7 0.0000 0.0000 0.0000 0.0000 0.0000 + 8 0.0000 0.0000 0.0000 0.0000 0.0000 + 9 0.0000 0.0000 -0.0240 0.0240 0.0160 + 10 0.0000 0.0000 0.0000 0.0000 0.0000 + + Excitation energies and oscillator strengths: + + Excited state symmetry could not be determined. + Excited State 1: Singlet-?Sym 8.7017 eV 142.48 nm f=0.8966 =0.000 + 1 -> 2 0.70581 + + Excited state symmetry could not be determined. + Excited State 2: Singlet-?Sym 13.2053 eV 93.89 nm f=0.0000 =0.000 + 1 -> 3 0.70691 + + Excited state symmetry could not be determined. + Excited State 3: Singlet-?Sym 15.8272 eV 78.34 nm f=0.0795 =0.000 + 1 -> 4 0.70564 + + Excited state symmetry could not be determined. + Excited State 4: Singlet-?Sym 16.6178 eV 74.61 nm f=0.8118 =0.000 + 1 -> 5 0.25179 + 1 -> 6 0.66069 + + Excited state symmetry could not be determined. + Excited State 5: Singlet-?Sym 16.6178 eV 74.61 nm f=0.8118 =0.000 + 1 -> 5 0.66069 + 1 -> 6 -0.25179 + + Excited state symmetry could not be determined. + Excited State 6: Singlet-?Sym 21.0730 eV 58.84 nm f=0.0000 =0.000 + 1 -> 7 0.70590 + + Excited state symmetry could not be determined. + Excited State 7: Singlet-?Sym 22.1757 eV 55.91 nm f=0.0000 =0.000 + 1 -> 8 0.61407 + 1 -> 9 0.35006 + + Excited state symmetry could not be determined. + Excited State 8: Singlet-?Sym 22.1757 eV 55.91 nm f=0.0000 =0.000 + 1 -> 8 -0.35006 + 1 -> 9 0.61407 + + Excited state symmetry could not be determined. + Excited State 9: Singlet-?Sym 30.3383 eV 40.87 nm f=0.0131 =0.000 + 1 -> 10 0.70553 + + Excited state symmetry could not be determined. + Excited State 10: Singlet-?Sym 35.3068 eV 35.12 nm f=0.0000 =0.000 + 1 -> 11 0.70575 + This state for optimization and/or second-order correction. + Total Energy, E(CIS) = 0.273893172892 + Copying the excited state density for this state as the 1-particle RhoCI density. + SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 10 LETran= 190. + Leave Link 914 at Fri Dec 4 12:31:51 2020, MaxMem= 33554432 cpu: 0.7 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) + Windowed orbitals will be sorted by symmetry type. + Range of M.O.s used for correlation: 1 70 + NBasis= 70 NAE= 1 NBE= 1 NFC= 0 NFV= 0 + NROrb= 70 NOA= 1 NOB= 1 NVA= 69 NVB= 69 + + **** Warning!!: The largest alpha MO coefficient is 0.14740605D+02 + + Leave Link 801 at Fri Dec 4 12:31:51 2020, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe) + Closed-shell transformation, MDV= 33554432 ITran=4 ISComp=1. + Semi-Direct transformation. + ModeAB= 2 MOrb= 1 LenV= 33275809 + LASXX= 166635 LTotXX= 166635 LenRXX= 166635 + LTotAB= 173881 MaxLAS= 173950 LenRXY= 173950 + NonZer= 333270 LenScr= 917504 LnRSAI= 0 + LnScr1= 0 LExtra= 0 Total= 1258089 + MaxDsk= -1 SrtSym= F ITran= 4 + DoSDTr: NPSUse= 1 + JobTyp=0 Pass 1: I= 1 to 1. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Complete sort for second half transformation. + Second half transformation complete. + Spin components of T(2) and E(2): + alpha-alpha T2 = 0.0000000000D+00 E2= 0.0000000000D+00 + alpha-beta T2 = 0.2412426435D-01 E2= -0.3946206396D-01 + beta-beta T2 = 0.0000000000D+00 E2= 0.0000000000D+00 + ANorm= 0.1011990249D+01 + E2 = -0.3946206396D-01 EUMP2 = -0.10630683043739D+01 + Leave Link 804 at Fri Dec 4 12:31:52 2020, MaxMem= 33554432 cpu: 0.3 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe) + CIDS: MDV= 33554432. + IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0 + Using DD3R+UMP44R for 1st iteration, S=T. + Using DD4RQ for 2nd and later iterations. + Keep R2 and R3 ints in memory in canonical form, NReq=8119048. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 2485 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Coupled Cluster theory with single and double substitutions + =========================================================== + Iterations= 50 Convergence= 0.100D-07 + Iteration Nr. 1 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + MP4(R+Q)= 0.95199326D-03 + Maximum subspace dimension= 5 + Norm of the A-vectors is 6.1755866D-02 conv= 1.00D-06. + RLE energy= -0.0504529202 + E3= -0.95643788D-02 EUMP3= -0.10726326831D+01 + E4(DQ)= -0.41728122D-02 UMP4(DQ)= -0.10768054954D+01 + E4(SDQ)= -0.47542902D-02 UMP4(SDQ)= -0.10773869733D+01 + VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: + DE(Corr)= -0.48058638E-01 E(Corr)= -1.0716648787 + NORM(A)= 0.10249276D+01 + Iteration Nr. 2 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Norm of the A-vectors is 2.6960302D-02 conv= 1.00D-06. + RLE energy= -0.0576502781 + DE(Corr)= -0.54168021E-01 E(CORR)= -1.0777742614 Delta=-6.11D-03 + NORM(A)= 0.10361809D+01 + Iteration Nr. 3 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Norm of the A-vectors is 4.7204832D-03 conv= 1.00D-06. + RLE energy= -0.0578114105 + DE(Corr)= -0.57493272E-01 E(CORR)= -1.0810995122 Delta=-3.33D-03 + NORM(A)= 0.10374603D+01 + Iteration Nr. 4 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Norm of the A-vectors is 8.9017463D-04 conv= 1.00D-06. + RLE energy= -0.0579651876 + DE(Corr)= -0.57880995E-01 E(CORR)= -1.0814872355 Delta=-3.88D-04 + NORM(A)= 0.10378049D+01 + Iteration Nr. 5 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Norm of the A-vectors is 1.0767842D-04 conv= 1.00D-06. + RLE energy= -0.0579487588 + DE(Corr)= -0.57955585E-01 E(CORR)= -1.0815618256 Delta=-7.46D-05 + NORM(A)= 0.10377841D+01 + Iteration Nr. 6 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Norm of the A-vectors is 1.7044849D-05 conv= 1.00D-06. + RLE energy= -0.0579491163 + DE(Corr)= -0.57949078E-01 E(CORR)= -1.0815553188 Delta= 6.51D-06 + NORM(A)= 0.10377855D+01 + Iteration Nr. 7 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Norm of the A-vectors is 3.4931227D-06 conv= 1.00D-06. + RLE energy= -0.0579493613 + DE(Corr)= -0.57949212E-01 E(CORR)= -1.0815554522 Delta=-1.33D-07 + NORM(A)= 0.10377861D+01 + Iteration Nr. 8 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Norm of the A-vectors is 8.5908495D-07 conv= 1.00D-06. + RLE energy= -0.0579493065 + DE(Corr)= -0.57949321E-01 E(CORR)= -1.0815555619 Delta=-1.10D-07 + NORM(A)= 0.10377860D+01 + Iteration Nr. 9 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Norm of the A-vectors is 1.2099182D-07 conv= 1.00D-06. + RLE energy= -0.0579492941 + DE(Corr)= -0.57949300E-01 E(CORR)= -1.0815555400 Delta= 2.19D-08 + NORM(A)= 0.10377860D+01 + Iteration Nr. 10 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Norm of the A-vectors is 1.7332125D-08 conv= 1.00D-06. + RLE energy= -0.0579492950 + DE(Corr)= -0.57949295E-01 E(CORR)= -1.0815555354 Delta= 4.61D-09 + NORM(A)= 0.10377860D+01 + CI/CC converged in 10 iterations to DelEn= 4.61D-09 Conv= 1.00D-08 ErrA1= 1.73D-08 Conv= 1.00D-06 + Dominant configurations: + *********************** + Spin Case I J A B Value + ABAB 1 1 2 2 -0.194699D+00 + ABAB 1 1 2 4 0.105631D+00 + ABAB 1 1 4 2 0.105631D+00 + Largest amplitude= 1.95D-01 + + Z-AMPLITUDE ITERATIONS + + + ====================================== + + EOM-CCSD + + ====================================== + + Processing Closed Shell Singlets + + ***************************************************** + Starting Irrep 1 + Dimension of the space: + Singles AA= 69, Singles BB= 69, Doubles AA= 0, + Doubles AB= 4761, Doubles BB= 0, Total= 4830 + EnOnly = T DoTwo = F, DoSame = F, DoRgt = T, DoLft = F, DoTrip = F, + MSek = 10, InMSek = 10, MConv = 10, MaxMI = 200, Conv = 1.00D-05 + + Right Eigenvector. + + Vector Nr. 1 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 2 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 3 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 4 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 5 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 6 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 7 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 8 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 9 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 10 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 10, NOld= 0, NNew= 10 + Right eigenvalues (eV) at iteration 1 + Root 1 = 10.290987022829 + Root 2 = 14.677721512788 + Root 3 = 17.444127409240 + Root 4 = 18.113881113260 + Root 5 = 18.113881113260 + Root 6 = 22.627087381129 + Root 7 = 23.704420189988 + Root 8 = 23.704420189988 + Root 9 = 31.887455884938 + Root 10 = 36.858823967910 + Right complex eigenvalues found among the MSek states: 2 + Norms of the Right Residuals + Root I= 1 Norm= 4.18D-01 Max= 1.15D-01 + Root I= 2 Norm= 3.30D-01 Max= 1.11D-01 + Root I= 3 Norm= 4.68D-01 Max= 8.87D-02 + Root I= 4 Norm= 3.45D-01 Max= 6.72D-02 + Root I= 5 Norm= 3.45D-01 Max= 7.04D-02 + Root I= 6 Norm= 3.86D-01 Max= 1.26D-01 + Root I= 7 Norm= 3.60D-01 Max= 1.18D-01 + Root I= 8 Norm= 3.60D-01 Max= 1.09D-01 + Root I= 9 Norm= 3.66D-01 Max= 1.01D-01 + Root I= 10 Norm= 4.69D-01 Max= 1.02D-01 + Root I= 11 Norm= 9.70D-01 Max= 8.87D-01 + Root I= 12 Norm= 9.70D-01 Max= 8.84D-01 + New vectors created: 12 + + Right Eigenvector. + + Vector Nr. 11 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 12 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 13 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 14 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 15 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 16 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 17 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 18 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 19 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 20 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 21 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 22 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 22, NOld= 10, NNew= 12 + Right eigenvalues (eV) at iteration 2 + Root 1 = 9.162568898326 + Root 2 = 13.478714249015 + Root 3 = 15.858374364679 + Root 4 = 16.476519080870 + Root 5 = 17.053981682506 + Root 6 = 17.053981682506 + Root 7 = 20.650083936359 + Root 8 = 20.650083936359 + Root 9 = 22.967911791450 + Root 10 = 25.076702969699 + Right complex eigenvalues found among the MSek states: 2 + Norms of the Right Residuals + Root I= 1 Norm= 1.31D-01 Max= 2.04D-02 + Root I= 2 Norm= 2.34D-01 Max= 3.28D-02 + Root I= 3 Norm= 1.90D-01 Max= 3.21D-02 + Root I= 4 Norm= 4.46D-01 Max= 1.28D-01 + Root I= 5 Norm= 1.33D-01 Max= 1.80D-02 + Root I= 6 Norm= 1.33D-01 Max= 1.86D-02 + Root I= 7 Norm= 1.86D-01 Max= 1.03D-01 + Root I= 8 Norm= 1.86D-01 Max= 1.06D-01 + Root I= 9 Norm= 2.99D-01 Max= 6.92D-02 + Root I= 10 Norm= 6.50D-01 Max= 1.84D-01 + Root I= 11 Norm= 8.04D-01 Max= 4.70D-01 + Root I= 12 Norm= 8.04D-01 Max= 4.39D-01 + New vectors created: 12 + + Right Eigenvector. + + Vector Nr. 23 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 24 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 25 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 26 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 27 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 28 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 29 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 30 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 31 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 32 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 33 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 34 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 34, NOld= 22, NNew= 12 + Right eigenvalues (eV) at iteration 3 + Root 1 = 9.108230418140 + Root 2 = 12.902658497364 + Root 3 = 14.325108618706 + Root 4 = 15.615729477178 + Root 5 = 16.933709122281 + Root 6 = 16.933709122281 + Root 7 = 20.017454119644 + Root 8 = 20.017454119644 + Root 9 = 21.211012777436 + Root 10 = 22.196412946782 + Right complex eigenvalues found among the MSek states: 2 + Norms of the Right Residuals + Root I= 1 Norm= 2.61D-02 Max= 3.72D-03 + Root I= 2 Norm= 1.10D-01 Max= 1.84D-02 + Root I= 3 Norm= 1.13D-01 Max= 2.35D-02 + Root I= 4 Norm= 5.36D-02 Max= 9.47D-03 + Root I= 5 Norm= 4.12D-02 Max= 4.73D-03 + Root I= 6 Norm= 4.37D-02 Max= 4.74D-03 + Root I= 7 Norm= 5.43D-02 Max= 1.96D-02 + Root I= 8 Norm= 5.43D-02 Max= 1.93D-02 + Root I= 9 Norm= 1.02D-01 Max= 1.40D-02 + Root I= 10 Norm= 1.59D-01 Max= 3.21D-02 + Root I= 11 Norm= 7.61D-01 Max= 3.35D-01 + Root I= 12 Norm= 7.61D-01 Max= 3.43D-01 + New vectors created: 12 + + Right Eigenvector. + + Vector Nr. 35 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 36 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 37 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 38 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 39 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 40 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 41 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 42 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 43 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 44 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 45 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 46 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 46, NOld= 34, NNew= 12 + Right eigenvalues (eV) at iteration 4 + Root 1 = 9.107654039481 + Root 2 = 12.852897020011 + Root 3 = 14.244209435866 + Root 4 = 15.606363687044 + Root 5 = 16.929398388675 + Root 6 = 16.929398388675 + Root 7 = 19.995889881438 + Root 8 = 19.995889881438 + Root 9 = 21.123995541149 + Root 10 = 21.989939097939 + Right complex eigenvalues found among the MSek states: 2 + Norms of the Right Residuals + Root I= 1 Norm= 4.54D-03 Max= 6.07D-04 + Root I= 2 Norm= 2.27D-02 Max= 4.82D-03 + Root I= 3 Norm= 2.13D-02 Max= 4.98D-03 + Root I= 4 Norm= 1.02D-02 Max= 2.28D-03 + Root I= 5 Norm= 6.99D-03 Max= 1.31D-03 + Root I= 6 Norm= 7.00D-03 Max= 1.30D-03 + Root I= 7 Norm= 1.13D-02 Max= 3.05D-03 + Root I= 8 Norm= 1.13D-02 Max= 3.39D-03 + Root I= 9 Norm= 2.30D-02 Max= 3.99D-03 + Root I= 10 Norm= 6.16D-02 Max= 9.60D-03 + Root I= 11 Norm= 7.66D-01 Max= 4.37D-01 + Root I= 12 Norm= 7.66D-01 Max= 4.14D-01 + New vectors created: 12 + + Right Eigenvector. + + Vector Nr. 47 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 48 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 49 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 50 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 51 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 52 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 53 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 54 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 55 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 56 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 57 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 58 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 58, NOld= 46, NNew= 12 + Right eigenvalues (eV) at iteration 5 + Root 1 = 9.107616852975 + Root 2 = 12.852868851229 + Root 3 = 14.241050697921 + Root 4 = 15.605939831542 + Root 5 = 16.928976118709 + Root 6 = 16.928976118709 + Root 7 = 19.993035244211 + Root 8 = 19.993035244211 + Root 9 = 21.116867647049 + Root 10 = 21.967123763717 + Right complex eigenvalues found among the MSek states: 2 + Norms of the Right Residuals + Root I= 1 Norm= 5.72D-04 Max= 7.43D-05 + Root I= 2 Norm= 3.46D-03 Max= 4.84D-04 + Root I= 3 Norm= 3.38D-03 Max= 5.04D-04 + Root I= 4 Norm= 1.48D-03 Max= 2.85D-04 + Root I= 5 Norm= 1.45D-03 Max= 1.55D-04 + Root I= 6 Norm= 1.49D-03 Max= 1.98D-04 + Root I= 7 Norm= 2.68D-03 Max= 5.21D-04 + Root I= 8 Norm= 2.68D-03 Max= 4.87D-04 + Root I= 9 Norm= 4.35D-03 Max= 7.30D-04 + Root I= 10 Norm= 1.42D-02 Max= 2.43D-03 + Root I= 11 Norm= 8.93D-01 Max= 3.86D-01 + Root I= 12 Norm= 8.93D-01 Max= 5.14D-01 + New vectors created: 12 + + Right Eigenvector. + + Vector Nr. 59 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 60 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 61 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 62 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 63 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 64 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 65 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 66 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 67 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 68 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 69 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 70 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 70, NOld= 58, NNew= 12 + Right eigenvalues (eV) at iteration 6 + Root 1 = 9.107601810344 + Root 2 = 12.853052797906 + Root 3 = 14.240984717027 + Root 4 = 15.605998949215 + Root 5 = 16.929000609191 + Root 6 = 16.929000609191 + Root 7 = 19.992548002778 + Root 8 = 19.992548002778 + Root 9 = 21.116235291072 + Root 10 = 21.965258664794 + Right complex eigenvalues found among the MSek states: 2 + Norms of the Right Residuals + Root I= 1 Norm= 7.95D-05 Max= 1.14D-05 + Root I= 2 Norm= 5.07D-04 Max= 7.97D-05 + Root I= 3 Norm= 5.03D-04 Max= 1.17D-04 + Root I= 4 Norm= 2.01D-04 Max= 3.12D-05 + Root I= 5 Norm= 3.46D-04 Max= 4.77D-05 + Root I= 6 Norm= 3.23D-04 Max= 4.50D-05 + Root I= 7 Norm= 4.85D-04 Max= 7.80D-05 + Root I= 8 Norm= 4.85D-04 Max= 8.18D-05 + Root I= 9 Norm= 7.94D-04 Max= 1.53D-04 + Root I= 10 Norm= 3.32D-03 Max= 5.50D-04 + Root I= 11 Norm= 8.90D-01 Max= 5.03D-01 + Root I= 12 Norm= 8.90D-01 Max= 4.18D-01 + New vectors created: 12 + + Right Eigenvector. + + Vector Nr. 71 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 72 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 73 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 74 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 75 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 76 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 77 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 78 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 79 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 80 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 81 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 82 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 82, NOld= 70, NNew= 12 + Right eigenvalues (eV) at iteration 7 + Root 1 = 9.107597280573 + Root 2 = 12.853076043963 + Root 3 = 14.240993268361 + Root 4 = 15.605991876217 + Root 5 = 16.929018730015 + Root 6 = 16.929018730031 + Root 7 = 19.992567781966 + Root 8 = 19.992567781966 + Root 9 = 21.116065087489 + Root 10 = 21.965240226070 + Norms of the Right Residuals + Root I= 1 Norm= 1.08D-05 Max= 1.85D-06 + Root I= 2 Norm= 9.18D-05 Max= 1.39D-05 + Root I= 3 Norm= 9.41D-05 Max= 1.95D-05 + Root I= 4 Norm= 2.24D-05 Max= 2.85D-06 + Root I= 5 Norm= 1.44D-04 Max= 1.87D-05 + Root I= 6 Norm= 1.43D-04 Max= 2.08D-05 + Root I= 7 Norm= 4.43D-05 Max= 9.30D-06 + Root I= 8 Norm= 4.43D-05 Max= 9.77D-06 + Root I= 9 Norm= 1.15D-04 Max= 1.65D-05 + Root I= 10 Norm= 8.70D-04 Max= 1.29D-04 + New vectors created: 10 + + Right Eigenvector. + + Vector Nr. 83 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 84 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 85 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 86 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 87 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 88 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 89 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 90 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 91 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 92 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 92, NOld= 82, NNew= 10 + Right eigenvalues (eV) at iteration 8 + Root 1 = 9.107596879229 + Root 2 = 12.853084020899 + Root 3 = 14.241002214355 + Root 4 = 15.605990811285 + Root 5 = 16.929022915230 + Root 6 = 16.929022915834 + Root 7 = 19.992564983321 + Root 8 = 19.992564983321 + Root 9 = 21.116048203837 + Root 10 = 21.965229929234 + Norms of the Right Residuals + Root I= 1 Norm= 1.44D-06 Max= 3.50D-07 + Root I= 2 Norm= 1.74D-05 Max= 3.74D-06 + Root I= 3 Norm= 1.79D-05 Max= 3.51D-06 + Root I= 4 Norm= 2.69D-06 Max= 4.39D-07 + Root I= 5 Norm= 1.19D-05 Max= 1.20D-06 + Root I= 6 Norm= 1.19D-05 Max= 1.13D-06 + Root I= 7 Norm= 5.40D-06 Max= 1.10D-06 + Root I= 8 Norm= 5.40D-06 Max= 9.72D-07 + Root I= 9 Norm= 1.48D-05 Max= 2.23D-06 + Root I= 10 Norm= 2.12D-04 Max= 2.74D-05 + New vectors created: 8 + + Right Eigenvector. + + Vector Nr. 93 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 94 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 95 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 96 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 97 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 98 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 99 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 100 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 100, NOld= 92, NNew= 8 + Right eigenvalues (eV) at iteration 9 + Root 1 = 9.107596864482 + Root 2 = 12.853084763485 + Root 3 = 14.241003529376 + Root 4 = 15.605990620514 + Root 5 = 16.929023835815 + Root 6 = 16.929023835815 + Root 7 = 19.992564919108 + Root 8 = 19.992564919541 + Root 9 = 21.116045847244 + Root 10 = 21.965223976199 + Norms of the Right Residuals + Root I= 1 Norm= 1.08D-06 Max= 2.77D-07 + Root I= 2 Norm= 2.31D-06 Max= 5.99D-07 + Root I= 3 Norm= 2.24D-06 Max= 4.68D-07 + Root I= 4 Norm= 1.63D-06 Max= 2.36D-07 + Root I= 5 Norm= 1.72D-06 Max= 1.86D-07 + Root I= 6 Norm= 1.66D-06 Max= 1.80D-07 + Root I= 7 Norm= 7.74D-07 Max= 1.19D-07 + Root I= 8 Norm= 7.65D-07 Max= 1.22D-07 + Root I= 9 Norm= 2.32D-06 Max= 2.88D-07 + Root I= 10 Norm= 4.62D-05 Max= 7.56D-06 + New vectors created: 5 + + Right Eigenvector. + + Vector Nr. 101 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 102 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 103 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 104 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 105 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 105, NOld= 100, NNew= 5 + Right eigenvalues (eV) at iteration 10 + Root 1 = 9.107596864482 + Root 2 = 12.853084792857 + Root 3 = 14.241003522295 + Root 4 = 15.605990620514 + Root 5 = 16.929023967778 + Root 6 = 16.929023968243 + Root 7 = 19.992564963619 + Root 8 = 19.992564964186 + Root 9 = 21.116045847244 + Root 10 = 21.965223478478 + Norms of the Right Residuals + Root I= 1 Norm= 1.08D-06 Max= 2.77D-07 + Root I= 2 Norm= 2.00D-06 Max= 4.27D-07 + Root I= 3 Norm= 2.25D-06 Max= 5.17D-07 + Root I= 4 Norm= 1.63D-06 Max= 2.36D-07 + Root I= 5 Norm= 3.16D-07 Max= 3.82D-08 + Root I= 6 Norm= 3.11D-07 Max= 3.90D-08 + Root I= 7 Norm= 2.26D-07 Max= 3.54D-08 + Root I= 8 Norm= 2.19D-07 Max= 3.23D-08 + Root I= 9 Norm= 2.32D-06 Max= 2.88D-07 + Root I= 10 Norm= 6.74D-06 Max= 1.20D-06 + New vectors created: 4 + + Right Eigenvector. + + Vector Nr. 106 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 107 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 108 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 109 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 109, NOld= 105, NNew= 4 + Right eigenvalues (eV) at iteration 11 + Root 1 = 9.107596864482 + Root 2 = 12.853084792857 + Root 3 = 14.241003522295 + Root 4 = 15.605990620514 + Root 5 = 16.929024004704 + Root 6 = 16.929024004704 + Root 7 = 19.992564967650 + Root 8 = 19.992564970003 + Root 9 = 21.116045847244 + Root 10 = 21.965223478477 + Norms of the Right Residuals + Root I= 1 Norm= 1.08D-06 Max= 2.77D-07 + Root I= 2 Norm= 2.00D-06 Max= 4.27D-07 + Root I= 3 Norm= 2.25D-06 Max= 5.17D-07 + Root I= 4 Norm= 1.63D-06 Max= 2.36D-07 + Root I= 5 Norm= 1.90D-07 Max= 2.40D-08 + Root I= 6 Norm= 1.96D-07 Max= 2.67D-08 + Root I= 7 Norm= 1.76D-07 Max= 3.60D-08 + Root I= 8 Norm= 1.70D-07 Max= 2.93D-08 + Root I= 9 Norm= 2.32D-06 Max= 2.88D-07 + Root I= 10 Norm= 6.74D-06 Max= 1.20D-06 + New vectors created: 4 + + Right Eigenvector. + + Vector Nr. 110 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 111 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 112 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 113 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 113, NOld= 109, NNew= 4 + Right eigenvalues (eV) at iteration 12 + Root 1 = 9.107596864482 + Root 2 = 12.853084792857 + Root 3 = 14.241003522295 + Root 4 = 15.605990620514 + Root 5 = 16.929024007607 + Root 6 = 16.929024007978 + Root 7 = 19.992564969951 + Root 8 = 19.992564971835 + Root 9 = 21.116045847244 + Root 10 = 21.965223478477 + Norms of the Right Residuals + Root I= 1 Norm= 1.08D-06 Max= 2.77D-07 + Root I= 2 Norm= 2.00D-06 Max= 4.27D-07 + Root I= 3 Norm= 2.25D-06 Max= 5.17D-07 + Root I= 4 Norm= 1.63D-06 Max= 2.36D-07 + Root I= 5 Norm= 1.79D-07 Max= 2.71D-08 + Root I= 6 Norm= 1.82D-07 Max= 2.34D-08 + Root I= 7 Norm= 1.61D-07 Max= 3.00D-08 + Root I= 8 Norm= 1.64D-07 Max= 3.05D-08 + Root I= 9 Norm= 2.32D-06 Max= 2.88D-07 + Root I= 10 Norm= 6.74D-06 Max= 1.20D-06 + New vectors created: 3 + + Right Eigenvector. + + Vector Nr. 114 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 115 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 116 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 116, NOld= 113, NNew= 3 + Right eigenvalues (eV) at iteration 13 + Root 1 = 9.107596864482 + Root 2 = 12.853084792857 + Root 3 = 14.241003522295 + Root 4 = 15.605990620514 + Root 5 = 16.929024008176 + Root 6 = 16.929024008176 + Root 7 = 19.992564969884 + Root 8 = 19.992564971696 + Root 9 = 21.116045847245 + Root 10 = 21.965223478477 + Norms of the Right Residuals + Root I= 1 Norm= 1.08D-06 Max= 2.77D-07 + Root I= 2 Norm= 2.00D-06 Max= 4.27D-07 + Root I= 3 Norm= 2.25D-06 Max= 5.17D-07 + Root I= 4 Norm= 1.63D-06 Max= 2.36D-07 + Root I= 5 Norm= 1.62D-07 Max= 2.63D-08 + Root I= 6 Norm= 1.67D-07 Max= 2.63D-08 + Root I= 7 Norm= 1.60D-07 Max= 2.98D-08 + Root I= 8 Norm= 1.62D-07 Max= 2.99D-08 + Root I= 9 Norm= 2.32D-06 Max= 2.88D-07 + Root I= 10 Norm= 6.74D-06 Max= 1.20D-06 + New vectors created: 0 + Final Eigenvalues for Irrep 1: + Root Hartree eV nm + 1 0.334698040760 9.107596864482 136.132713587182 + 2 0.472342195412 12.853084792857 96.462592085991 + 3 0.523347272425 14.241003522295 87.061412033142 + 4 0.573509627461 15.605990620514 79.446534703811 + 5 0.622130211935 16.929024008176 73.237646471599 + 6 0.622130211935 16.929024008176 73.237646471599 + 7 0.734713275605 19.992564969884 62.015147995649 + 8 0.734713275672 19.992564971696 62.015147990029 + 9 0.776000439945 21.116045847245 58.715627177035 + 10 0.807207145035 21.965223478477 56.445675439399 + + ============================================== + + EOM-CCSD transition properties + + ============================================== + + Excitation energies and oscillator strengths: + + ---------------------------------------------- + Excited State 1: Singlet-A 9.1076 eV 136.13 nm f=? + Right Eigenvector + Alpha Singles Amplitudes + I SymI A SymA Value + 1 1 2 1 -0.692363 + Beta Singles Amplitudes + I SymI A SymA Value + 1 1 2 1 -0.692363 + Alpha-Beta Doubles Amplitudes + I SymI J SymJ A SymA B SymB Value + 1 1 1 1 2 1 7 1 0.101257 + 1 1 1 1 7 1 2 1 0.101257 + + ---------------------------------------------- + Excited State 2: Singlet-A 12.8531 eV 96.46 nm f=? + Right Eigenvector + Alpha Singles Amplitudes + I SymI A SymA Value + 1 1 3 1 -0.487329 + 1 1 7 1 -0.127717 + Beta Singles Amplitudes + I SymI A SymA Value + 1 1 3 1 -0.487329 + 1 1 7 1 -0.127717 + Alpha-Beta Doubles Amplitudes + I SymI J SymJ A SymA B SymB Value + 1 1 1 1 2 1 2 1 0.578176 + 1 1 1 1 2 1 4 1 -0.238495 + 1 1 1 1 3 1 3 1 -0.114648 + 1 1 1 1 4 1 2 1 -0.238495 + + ---------------------------------------------- + Excited State 3: Singlet-A 14.2410 eV 87.06 nm f=? + Right Eigenvector + Alpha Singles Amplitudes + I SymI A SymA Value + 1 1 3 1 0.462632 + 1 1 7 1 -0.144298 + Beta Singles Amplitudes + I SymI A SymA Value + 1 1 3 1 0.462632 + 1 1 7 1 -0.144298 + Alpha-Beta Doubles Amplitudes + I SymI J SymJ A SymA B SymB Value + 1 1 1 1 2 1 2 1 0.696717 + 1 1 1 1 2 1 4 1 -0.105047 + 1 1 1 1 4 1 2 1 -0.105047 + + ---------------------------------------------- + Excited State 4: Singlet-A 15.6060 eV 79.45 nm f=? + Right Eigenvector + Alpha Singles Amplitudes + I SymI A SymA Value + 1 1 4 1 0.635656 + Beta Singles Amplitudes + I SymI A SymA Value + 1 1 4 1 0.635656 + Alpha-Beta Doubles Amplitudes + I SymI J SymJ A SymA B SymB Value + 1 1 1 1 2 1 3 1 0.276461 + 1 1 1 1 3 1 2 1 0.276461 + + ---------------------------------------------- + Excited State 5: Singlet-A 16.9290 eV 73.24 nm f=? + Right Eigenvector + Alpha Singles Amplitudes + I SymI A SymA Value + 1 1 5 1 0.659498 + 1 1 6 1 -0.195730 + Beta Singles Amplitudes + I SymI A SymA Value + 1 1 5 1 0.659498 + 1 1 6 1 -0.195730 + Alpha-Beta Doubles Amplitudes + I SymI J SymJ A SymA B SymB Value + 1 1 1 1 2 1 9 1 -0.106353 + 1 1 1 1 9 1 2 1 -0.106353 + + ---------------------------------------------- + Excited State 6: Singlet-A 16.9290 eV 73.24 nm f=? + Right Eigenvector + Alpha Singles Amplitudes + I SymI A SymA Value + 1 1 5 1 -0.117974 + 1 1 6 1 -0.677739 + Beta Singles Amplitudes + I SymI A SymA Value + 1 1 5 1 -0.117974 + 1 1 6 1 -0.677739 + Alpha-Beta Doubles Amplitudes + I SymI J SymJ A SymA B SymB Value + 1 1 1 1 2 1 8 1 -0.112116 + 1 1 1 1 8 1 2 1 -0.112116 + + ---------------------------------------------- + Excited State 7: Singlet-A 19.9926 eV 62.02 nm f=? + Right Eigenvector + Alpha Singles Amplitudes + I SymI A SymA Value + 1 1 9 1 0.488663 + Beta Singles Amplitudes + I SymI A SymA Value + 1 1 9 1 0.488663 + Alpha-Beta Doubles Amplitudes + I SymI J SymJ A SymA B SymB Value + 1 1 1 1 2 1 5 1 -0.426148 + 1 1 1 1 2 1 6 1 -0.177975 + 1 1 1 1 4 1 5 1 0.162954 + 1 1 1 1 5 1 2 1 -0.426148 + 1 1 1 1 5 1 4 1 0.162954 + 1 1 1 1 6 1 2 1 -0.177975 + + ---------------------------------------------- + Excited State 8: Singlet-A 19.9926 eV 62.02 nm f=? + Right Eigenvector + Alpha Singles Amplitudes + I SymI A SymA Value + 1 1 8 1 0.488834 + Beta Singles Amplitudes + I SymI A SymA Value + 1 1 8 1 0.488834 + Alpha-Beta Doubles Amplitudes + I SymI J SymJ A SymA B SymB Value + 1 1 1 1 2 1 5 1 -0.177236 + 1 1 1 1 2 1 6 1 0.426456 + 1 1 1 1 4 1 6 1 -0.163071 + 1 1 1 1 5 1 2 1 -0.177236 + 1 1 1 1 6 1 2 1 0.426456 + 1 1 1 1 6 1 4 1 -0.163071 + + ---------------------------------------------- + Excited State 9: Singlet-A 21.1160 eV 58.72 nm f=? + Right Eigenvector + Alpha Singles Amplitudes + I SymI A SymA Value + 1 1 4 1 0.278777 + Beta Singles Amplitudes + I SymI A SymA Value + 1 1 4 1 0.278777 + Alpha-Beta Doubles Amplitudes + I SymI J SymJ A SymA B SymB Value + 1 1 1 1 2 1 3 1 -0.563997 + 1 1 1 1 3 1 2 1 -0.563997 + 1 1 1 1 3 1 4 1 0.276813 + 1 1 1 1 4 1 3 1 0.276813 + + ---------------------------------------------- + Excited State 10: Singlet-A 21.9652 eV 56.45 nm f=? + Right Eigenvector + Alpha Singles Amplitudes + I SymI A SymA Value + 1 1 7 1 -0.617701 + Beta Singles Amplitudes + I SymI A SymA Value + 1 1 7 1 -0.617701 + Alpha-Beta Doubles Amplitudes + I SymI J SymJ A SymA B SymB Value + 1 1 1 1 2 1 2 1 -0.336548 + 1 1 1 1 2 1 4 1 -0.129557 + 1 1 1 1 4 1 2 1 -0.129557 + 1 1 1 1 4 1 4 1 0.195878 + Total Energy, E(EOM-CCSD) = -0.274348390396 + SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=2 NState= 10 LETran= 350. + Discarding MO integrals. + Leave Link 913 at Fri Dec 4 12:32:38 2020, MaxMem= 33554432 cpu: 7.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l108.exe) + Variable Step Value + -------- ---- ----------- + 1 19 2.740103 + Leave Link 108 at Fri Dec 4 12:32:39 2020, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe) + --------------------------------------------------------------------------------------------------- + Z-MATRIX (ANGSTROMS AND DEGREES) + CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J + --------------------------------------------------------------------------------------------------- + 1 1 H + 2 2 H 1 1.450000( 1) + --------------------------------------------------------------------------------------------------- + Z-Matrix orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 0.000000 0.000000 1.450000 + --------------------------------------------------------------------- + Symmetry turned off by external request. + Stoichiometry H2 + Framework group D*H[C*(H.H)] + Deg. of freedom 1 + Full point group D*H NOp 8 + Rotational constants (GHZ): 0.0000000 477.0084188 477.0084188 + Leave Link 202 at Fri Dec 4 12:32:39 2020, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) + Standard basis: CC-pVQZ (6D, 10F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + 70 basis functions, 74 primitive gaussians, 70 cartesian basis functions + 1 alpha electrons 1 beta electrons + nuclear repulsion energy 0.3649497990 Hartrees. + IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 + IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 + NAtoms= 2 NActive= 2 NUniq= 2 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 1 integral format. + Two-electron integral symmetry is turned off. + Leave Link 301 at Fri Dec 4 12:32:39 2020, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + NBasis= 70 RedAO= T EigKep= 8.19D-04 NBF= 70 + NBsUse= 70 1.00D-06 EigRej= -1.00D+00 NBFU= 70 + Leave Link 302 at Fri Dec 4 12:32:39 2020, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l308.exe) + Leave Link 308 at Fri Dec 4 12:32:39 2020, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Fri Dec 4 12:32:39 2020, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) + Initial guess from the checkpoint file: "./Gau-33080.chk" + B after Tr= 0.000000 0.000000 0.047243 + Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. + Guess basis will be translated and rotated to current coordinates. + JPrj=2 DoOrth=T DoCkMO=T. + Generating alternative initial guess. + ExpMin= 8.99D-02 ExpMax= 8.26D+01 ExpMxC= 8.26D+01 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 + Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Harris En= -1.08071788792033 + Leave Link 401 at Fri Dec 4 12:32:40 2020, MaxMem= 33554432 cpu: 0.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe) + Closed shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + Two-electron integral symmetry not used. + Keep R1 ints in memory in canonical form, NReq=5071905. + IVT= 34094 IEndB= 34094 NGot= 33554432 MDV= 30431484 + LenX= 30431484 LenY= 30426143 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 2485 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + + Cycle 1 Pass 1 IDiag 1: + E= -1.01401530149529 + DIIS: error= 3.06D-03 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -1.01401530149529 IErMin= 1 ErrMin= 3.06D-03 + ErrMax= 3.06D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.88D-05 BMatP= 5.88D-05 + IDIUse=3 WtCom= 9.69D-01 WtEn= 3.06D-02 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 1.784 Goal= None Shift= 0.000 + GapD= 1.784 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. + RMSDP=7.68D-05 MaxDP=1.56D-03 OVMax= 5.65D-03 + + Cycle 2 Pass 1 IDiag 1: + E= -1.01409339318230 Delta-E= -0.000078091687 Rises=F Damp=F + DIIS: error= 4.74D-04 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -1.01409339318230 IErMin= 2 ErrMin= 4.74D-04 + ErrMax= 4.74D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.19D-06 BMatP= 5.88D-05 + IDIUse=3 WtCom= 9.95D-01 WtEn= 4.74D-03 + Coeff-Com: -0.131D+00 0.113D+01 + Coeff-En: 0.000D+00 0.100D+01 + Coeff: -0.130D+00 0.113D+01 + Gap= 0.483 Goal= None Shift= 0.000 + RMSDP=2.58D-05 MaxDP=5.71D-04 DE=-7.81D-05 OVMax= 1.37D-03 + + Cycle 3 Pass 1 IDiag 1: + E= -1.01409643658777 Delta-E= -0.000003043405 Rises=F Damp=F + DIIS: error= 3.38D-05 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -1.01409643658777 IErMin= 3 ErrMin= 3.38D-05 + ErrMax= 3.38D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.84D-08 BMatP= 1.19D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.240D-01-0.247D+00 0.122D+01 + Coeff: 0.240D-01-0.247D+00 0.122D+01 + Gap= 0.483 Goal= None Shift= 0.000 + RMSDP=6.09D-06 MaxDP=1.63D-04 DE=-3.04D-06 OVMax= 2.18D-04 + + Cycle 4 Pass 1 IDiag 1: + E= -1.01409649673519 Delta-E= -0.000000060147 Rises=F Damp=F + DIIS: error= 3.62D-06 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -1.01409649673519 IErMin= 4 ErrMin= 3.62D-06 + ErrMax= 3.62D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.46D-10 BMatP= 1.84D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.302D-02 0.345D-01-0.222D+00 0.119D+01 + Coeff: -0.302D-02 0.345D-01-0.222D+00 0.119D+01 + Gap= 0.483 Goal= None Shift= 0.000 + RMSDP=7.52D-07 MaxDP=2.16D-05 DE=-6.01D-08 OVMax= 1.75D-05 + + Cycle 5 Pass 1 IDiag 1: + E= -1.01409649713289 Delta-E= -0.000000000398 Rises=F Damp=F + DIIS: error= 1.66D-07 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -1.01409649713289 IErMin= 5 ErrMin= 1.66D-07 + ErrMax= 1.66D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.74D-13 BMatP= 1.46D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.241D-03-0.291D-02 0.203D-01-0.139D+00 0.112D+01 + Coeff: 0.241D-03-0.291D-02 0.203D-01-0.139D+00 0.112D+01 + Gap= 0.483 Goal= None Shift= 0.000 + RMSDP=3.62D-08 MaxDP=1.02D-06 DE=-3.98D-10 OVMax= 5.92D-07 + + Cycle 6 Pass 1 IDiag 1: + E= -1.01409649713347 Delta-E= -0.000000000001 Rises=F Damp=F + DIIS: error= 7.14D-09 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -1.01409649713347 IErMin= 6 ErrMin= 7.14D-09 + ErrMax= 7.14D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.88D-16 BMatP= 2.74D-13 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.186D-04 0.226D-03-0.163D-02 0.120D-01-0.120D+00 0.111D+01 + Coeff: -0.186D-04 0.226D-03-0.163D-02 0.120D-01-0.120D+00 0.111D+01 + Gap= 0.483 Goal= None Shift= 0.000 + RMSDP=1.20D-09 MaxDP=1.76D-08 DE=-5.74D-13 OVMax= 2.69D-08 + + SCF Done: E(RHF) = -1.01409649713 A.U. after 6 cycles + NFock= 6 Conv=0.12D-08 -V/T= 2.3659 + KE= 7.424561163558D-01 PE=-2.605882514118D+00 EE= 4.843801016008D-01 + Leave Link 502 at Fri Dec 4 12:32:40 2020, MaxMem= 33554432 cpu: 0.3 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) + Range of M.O.s used for correlation: 1 70 + NBasis= 70 NAE= 1 NBE= 1 NFC= 0 NFV= 0 + NROrb= 70 NOA= 1 NOB= 1 NVA= 69 NVB= 69 + + **** Warning!!: The largest alpha MO coefficient is 0.14003372D+02 + + Leave Link 801 at Fri Dec 4 12:32:40 2020, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l914.exe) + RHF ground state + Change in basis so generating new CIS guesses. + MDV= 33554432 DFT=F DoStab=F Mixed=F DoRPA=F DoScal=F NonHer=F + Keep R1, R2, and R3 ints in memory in canonical form, NReq=11207707. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 2485 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Making orbital integer symmetry assigments: + 40 initial guesses have been made. + Convergence on wavefunction: 0.001000000000000 + Davidson Disk Diagonalization: ConvIn= 1.00D-03 SkipCon=T Conv= 1.00D-03. + Max sub-space: 200 roots to seek: 40 dimension of matrix: 138 + Iteration 1 Dimension 40 NMult 0 NNew 40 + CISAX will form 40 AO SS matrices at one time. + NMat= 40 NSing= 40 JSym2X= 0. + New state 7 was old state 8 + New state 8 was old state 7 + Excitation Energies [eV] at current iteration: + Root 1 : 8.459967908343216 + Root 2 : 13.098917922066610 + Root 3 : 15.539576557176150 + Root 4 : 16.485059113906770 + Root 5 : 16.485059113906820 + Root 6 : 20.660776706307490 + Root 7 : 21.866135064944430 + Root 8 : 21.866135064944430 + Root 9 : 29.919761515242860 + Root 10 : 35.280781801845790 + Root 11 : 36.897785430162510 + Root 12 : 48.210208329318380 + Root 13 : 49.663760797959220 + Root 14 : 49.663760797959330 + Root 15 : 54.873609894206590 + Root 16 : 54.873609894206710 + Root 17 : 55.623978496195310 + Root 18 : 55.623978496195480 + Root 19 : 55.848610680322820 + Root 20 : 55.848610680322990 + Root 21 : 62.245597756655700 + Root 22 : 62.245597756655920 + Root 23 : 64.881784226941330 + Root 24 : 72.306375246692510 + Root 25 : 76.287999935304190 + Root 26 : 76.287999935304260 + Root 27 : 84.729400698744810 + Root 28 : 85.894690693145920 + Root 29 : 102.754136703149800 + Root 30 : 120.928798390994400 + Root 31 : 120.928798390998500 + Root 32 : 123.193372813922100 + Root 33 : 124.093892922913700 + Root 34 : 124.093892922916400 + Root 35 : 133.822258161670600 + Root 36 : 153.392248329097300 + Root 37 : 153.392248329098400 + Root 38 : 157.335372485534400 + Root 39 : 157.335372485535300 + Root 40 : 162.960374170922600 + Iteration 2 Dimension 63 NMult 40 NNew 23 + CISAX will form 23 AO SS matrices at one time. + NMat= 23 NSing= 23 JSym2X= 0. + Root 1 has converged. + Root 2 has converged. + Root 3 has converged. + Root 4 not converged, maximum delta is 0.086993517368979 + Root 5 not converged, maximum delta is 0.086993517368979 + Root 6 has converged. + Root 7 not converged, maximum delta is 0.441644582066382 + Root 8 not converged, maximum delta is 0.441644582066382 + Root 9 has converged. + Root 10 has converged. + Excitation Energies [eV] at current iteration: + Root 1 : 8.459922684984495 Change is -0.000045223358722 + Root 2 : 13.098878348770500 Change is -0.000039573296109 + Root 3 : 15.539485005104410 Change is -0.000091552071738 + Root 4 : 16.485045391391280 Change is -0.000013722515492 + Root 5 : 16.485045391391370 Change is -0.000013722515453 + Root 6 : 20.660753226190120 Change is -0.000023480117369 + Root 7 : 21.866121798717420 Change is -0.000013266227014 + Root 8 : 21.866121798717530 Change is -0.000013266226900 + Root 9 : 29.919727223111130 Change is -0.000034292131730 + Root 10 : 35.280647524021940 Change is -0.000134277823846 + Root 11 : 36.897652950561190 Change is -0.000132479601322 + Root 12 : 48.210040107777370 Change is -0.000168221541015 + Root 13 : 49.663553188952630 Change is -0.000207609006590 + Root 14 : 49.663553188952750 Change is -0.000207609006572 + Root 15 : 54.873425228257620 Change is -0.000184665948970 + Root 16 : 54.873425228257870 Change is -0.000184665948849 + Root 17 : 55.623876817307670 Change is -0.000101678887814 + Root 18 : 55.623876817307750 Change is -0.000101678887561 + Root 19 : 55.848485082900120 Change is -0.000125597422703 + Root 20 : 55.848485082900190 Change is -0.000125597422800 + Root 21 : 62.245312691950180 Change is -0.000285064705522 + Root 22 : 62.245312691950600 Change is -0.000285064705317 + Root 23 : 64.881682022810790 Change is -0.000102204130537 + Root 24 : 72.306245137760160 Change is -0.000130108932361 + Root 25 : 76.287690190369300 Change is -0.000309744934890 + Root 26 : 76.287690190369330 Change is -0.000309744934926 + Root 27 : 84.728508453664490 Change is -0.000892245080322 + Root 28 : 85.893960510350570 Change is -0.000730182795340 + Root 29 : 102.753592456574200 Change is -0.000544246575544 + Root 30 : 120.928095165970700 Change is -0.000703225023733 + Root 31 : 120.928095165974700 Change is -0.000703225023829 + Root 32 : 123.192747792573700 Change is -0.000625021348386 + Root 33 : 124.093188674773700 Change is -0.000704248139948 + Root 34 : 124.093188674776200 Change is -0.000704248140214 + Root 35 : 133.821583678931200 Change is -0.000674482739418 + Root 36 : 153.392182705811200 Change is -0.000065623286027 + Root 37 : 153.392182705812300 Change is -0.000065623286075 + Root 38 : 157.335363490639300 Change is -0.000008994895083 + Root 39 : 157.335363490640300 Change is -0.000008994894986 + Root 40 : 162.960163990034100 Change is -0.000210180888440 + Convergence achieved on expansion vectors. + *********************************************************************** + Excited states from singles matrix: + *********************************************************************** + + 1PDM for each excited state written to RWF 633 + Ground to excited state transition densities written to RWF 633 + Ground to excited state transition electric dipole moments (Au): + state X Y Z Dip. S. Osc. + 1 0.0000 0.0000 2.1113 4.4577 0.9239 + 2 0.0000 0.0000 0.0000 0.0000 0.0000 + 3 0.0000 0.0000 -0.4280 0.1832 0.0697 + 4 -0.5018 1.3308 0.0000 2.0228 0.8169 + 5 1.3308 0.5018 0.0000 2.0228 0.8169 + 6 0.0000 0.0000 0.0000 0.0000 0.0000 + 7 0.0000 0.0000 0.0000 0.0000 0.0000 + 8 0.0000 0.0000 0.0000 0.0000 0.0000 + 9 0.0000 0.0000 0.1490 0.0222 0.0163 + 10 0.0000 0.0000 0.0000 0.0000 0.0000 + Ground to excited state transition velocity dipole moments (Au): + state X Y Z Dip. S. Osc. + 1 0.0000 0.0000 -0.4257 0.1812 0.3886 + 2 0.0000 0.0000 0.0000 0.0000 0.0000 + 3 0.0000 0.0000 0.0856 0.0073 0.0085 + 4 0.2286 -0.6063 0.0000 0.4198 0.4620 + 5 -0.6063 -0.2286 0.0000 0.4198 0.4620 + 6 0.0000 0.0000 0.0000 0.0000 0.0000 + 7 0.0000 0.0000 0.0000 0.0000 0.0000 + 8 0.0000 0.0000 0.0000 0.0000 0.0000 + 9 0.0000 0.0000 -0.1956 0.0383 0.0232 + 10 0.0000 0.0000 0.0000 0.0000 0.0000 + Ground to excited state transition magnetic dipole moments (Au): + state X Y Z + 1 0.0000 0.0000 0.0000 + 2 0.0000 0.0000 0.0000 + 3 0.0000 0.0000 0.0000 + 4 0.8306 0.3132 0.0000 + 5 0.3132 -0.8306 0.0000 + 6 0.0000 0.0000 0.0000 + 7 -0.0407 0.5197 0.0000 + 8 -0.5197 -0.0407 0.0000 + 9 0.0000 0.0000 0.0000 + 10 0.0000 0.0000 0.0000 + Ground to excited state transition velocity quadrupole moments (Au): + state XX YY ZZ XY XZ YZ + 1 0.0000 0.0000 -1.1665 0.0000 0.0000 0.0000 + 2 -0.8525 -0.8525 -0.7078 0.0000 0.0000 0.0000 + 3 0.0000 0.0000 0.2345 0.0000 0.0000 0.0000 + 4 0.0000 0.0000 0.0000 0.0000 0.3132 -0.8306 + 5 0.0000 0.0000 0.0000 0.0000 -0.8306 -0.3132 + 6 -0.3394 -0.3394 1.9568 0.0000 0.0000 0.0000 + 7 0.0000 0.0000 0.0000 0.0000 1.3337 0.1045 + 8 0.0000 0.0000 0.0000 0.0000 -0.1045 1.3337 + 9 0.0000 0.0000 -0.5361 0.0000 0.0000 0.0000 + 10 0.3910 0.3910 0.0368 0.0000 0.0000 0.0000 + <0|del|b> * + <0|del|b> * + Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss) + state XX YY ZZ R(velocity) E-M Angle + 1 0.0000 0.0000 0.0000 0.0000 90.00 + 2 0.0000 0.0000 0.0000 0.0000 90.00 + 3 0.0000 0.0000 0.0000 0.0000 90.00 + 4 0.0000 0.0000 0.0000 0.0000 90.00 + 5 0.0000 0.0000 0.0000 0.0000 90.00 + 6 0.0000 0.0000 0.0000 0.0000 90.00 + 7 0.0000 0.0000 0.0000 0.0000 90.00 + 8 0.0000 0.0000 0.0000 0.0000 90.00 + 9 0.0000 0.0000 0.0000 0.0000 90.00 + 10 0.0000 0.0000 0.0000 0.0000 90.00 + 1/2[<0|r|b>* + (<0|rxdel|b>*)*] + Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss) + state XX YY ZZ R(length) + 1 0.0000 0.0000 0.0000 0.0000 + 2 0.0000 0.0000 0.0000 0.0000 + 3 0.0000 0.0000 0.0000 0.0000 + 4 294.7625 -294.7678 0.0000 -0.0018 + 5 -294.7678 294.7625 0.0000 -0.0018 + 6 0.0000 0.0000 0.0000 0.0000 + 7 0.0000 0.0000 0.0000 0.0000 + 8 0.0000 0.0000 0.0000 0.0000 + 9 0.0000 0.0000 0.0000 0.0000 + 10 0.0000 0.0000 0.0000 0.0000 + 1/2[<0|del|b>* + (<0|r|b>*)*] (Au) + state X Y Z Dip. S. Osc.(frdel) + 1 0.0000 0.0000 -0.8988 0.8988 0.5992 + 2 0.0000 0.0000 0.0000 0.0000 0.0000 + 3 0.0000 0.0000 -0.0366 0.0366 0.0244 + 4 -0.1147 -0.8068 0.0000 0.9215 0.6143 + 5 -0.8068 -0.1147 0.0000 0.9215 0.6143 + 6 0.0000 0.0000 0.0000 0.0000 0.0000 + 7 0.0000 0.0000 0.0000 0.0000 0.0000 + 8 0.0000 0.0000 0.0000 0.0000 0.0000 + 9 0.0000 0.0000 -0.0291 0.0291 0.0194 + 10 0.0000 0.0000 0.0000 0.0000 0.0000 + + Excitation energies and oscillator strengths: + + Excited state symmetry could not be determined. + Excited State 1: Singlet-?Sym 8.4599 eV 146.55 nm f=0.9239 =0.000 + 1 -> 2 0.70546 + + Excited state symmetry could not be determined. + Excited State 2: Singlet-?Sym 13.0989 eV 94.65 nm f=0.0000 =0.000 + 1 -> 3 0.70690 + + Excited state symmetry could not be determined. + Excited State 3: Singlet-?Sym 15.5395 eV 79.79 nm f=0.0697 =0.000 + 1 -> 4 0.70529 + + Excited state symmetry could not be determined. + Excited State 4: Singlet-?Sym 16.4850 eV 75.21 nm f=0.8169 =0.000 + 1 -> 5 0.68508 + 1 -> 6 0.17484 + + Excited state symmetry could not be determined. + Excited State 5: Singlet-?Sym 16.4850 eV 75.21 nm f=0.8169 =0.000 + 1 -> 5 -0.17484 + 1 -> 6 0.68508 + + Excited state symmetry could not be determined. + Excited State 6: Singlet-?Sym 20.6608 eV 60.01 nm f=0.0000 =0.000 + 1 -> 7 0.70597 + + Excited state symmetry could not be determined. + Excited State 7: Singlet-?Sym 21.8661 eV 56.70 nm f=0.0000 =0.000 + 1 -> 8 -0.10003 + 1 -> 9 0.69975 + + Excited state symmetry could not be determined. + Excited State 8: Singlet-?Sym 21.8661 eV 56.70 nm f=0.0000 =0.000 + 1 -> 8 0.69975 + 1 -> 9 0.10003 + + Excited state symmetry could not be determined. + Excited State 9: Singlet-?Sym 29.9197 eV 41.44 nm f=0.0163 =0.000 + 1 -> 10 0.70549 + + Excited state symmetry could not be determined. + Excited State 10: Singlet-?Sym 35.2806 eV 35.14 nm f=0.0000 =0.000 + 1 -> 11 0.70580 + This state for optimization and/or second-order correction. + Total Energy, E(CIS) = 0.282443498955 + Copying the excited state density for this state as the 1-particle RhoCI density. + SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 10 LETran= 190. + Leave Link 914 at Fri Dec 4 12:32:42 2020, MaxMem= 33554432 cpu: 0.6 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) + Windowed orbitals will be sorted by symmetry type. + Range of M.O.s used for correlation: 1 70 + NBasis= 70 NAE= 1 NBE= 1 NFC= 0 NFV= 0 + NROrb= 70 NOA= 1 NOB= 1 NVA= 69 NVB= 69 + + **** Warning!!: The largest alpha MO coefficient is 0.14003372D+02 + + Leave Link 801 at Fri Dec 4 12:32:42 2020, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe) + Closed-shell transformation, MDV= 33554432 ITran=4 ISComp=1. + Semi-Direct transformation. + ModeAB= 2 MOrb= 1 LenV= 33275809 + LASXX= 166635 LTotXX= 166635 LenRXX= 166635 + LTotAB= 173881 MaxLAS= 173950 LenRXY= 173950 + NonZer= 333270 LenScr= 917504 LnRSAI= 0 + LnScr1= 0 LExtra= 0 Total= 1258089 + MaxDsk= -1 SrtSym= F ITran= 4 + DoSDTr: NPSUse= 1 + JobTyp=0 Pass 1: I= 1 to 1. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Complete sort for second half transformation. + Second half transformation complete. + Spin components of T(2) and E(2): + alpha-alpha T2 = 0.0000000000D+00 E2= 0.0000000000D+00 + alpha-beta T2 = 0.2584171648D-01 E2= -0.4029166805D-01 + beta-beta T2 = 0.0000000000D+00 E2= 0.0000000000D+00 + ANorm= 0.1012838445D+01 + E2 = -0.4029166805D-01 EUMP2 = -0.10543881651799D+01 + Leave Link 804 at Fri Dec 4 12:32:42 2020, MaxMem= 33554432 cpu: 0.3 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe) + CIDS: MDV= 33554432. + IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0 + Using DD3R+UMP44R for 1st iteration, S=T. + Using DD4RQ for 2nd and later iterations. + Keep R2 and R3 ints in memory in canonical form, NReq=8119048. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 2485 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Coupled Cluster theory with single and double substitutions + =========================================================== + Iterations= 50 Convergence= 0.100D-07 + Iteration Nr. 1 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + MP4(R+Q)= 0.10412059D-02 + Maximum subspace dimension= 5 + Norm of the A-vectors is 6.5718181D-02 conv= 1.00D-06. + RLE energy= -0.0519629996 + E3= -0.10109128D-01 EUMP3= -0.10644972935D+01 + E4(DQ)= -0.45266266D-02 UMP4(DQ)= -0.10690239201D+01 + E4(SDQ)= -0.51846557D-02 UMP4(SDQ)= -0.10696819491D+01 + VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: + DE(Corr)= -0.49341530E-01 E(Corr)= -1.0634380269 + NORM(A)= 0.10273536D+01 + Iteration Nr. 2 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Norm of the A-vectors is 2.9351224D-02 conv= 1.00D-06. + RLE energy= -0.0599802833 + DE(Corr)= -0.56015590E-01 E(CORR)= -1.0701120872 Delta=-6.67D-03 + NORM(A)= 0.10406582D+01 + Iteration Nr. 3 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Norm of the A-vectors is 4.9541262D-03 conv= 1.00D-06. + RLE energy= -0.0601106412 + DE(Corr)= -0.59782706E-01 E(CORR)= -1.0738792035 Delta=-3.77D-03 + NORM(A)= 0.10420522D+01 + Iteration Nr. 4 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Norm of the A-vectors is 9.8464701D-04 conv= 1.00D-06. + RLE energy= -0.0602978973 + DE(Corr)= -0.60194848E-01 E(CORR)= -1.0742913453 Delta=-4.12D-04 + NORM(A)= 0.10424861D+01 + Iteration Nr. 5 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Norm of the A-vectors is 1.2031267D-04 conv= 1.00D-06. + RLE energy= -0.0602772927 + DE(Corr)= -0.60286230E-01 E(CORR)= -1.0743827274 Delta=-9.14D-05 + NORM(A)= 0.10424568D+01 + Iteration Nr. 6 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Norm of the A-vectors is 1.9608620D-05 conv= 1.00D-06. + RLE energy= -0.0602778577 + DE(Corr)= -0.60277749E-01 E(CORR)= -1.0743742463 Delta= 8.48D-06 + NORM(A)= 0.10424590D+01 + Iteration Nr. 7 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Norm of the A-vectors is 4.1154495D-06 conv= 1.00D-06. + RLE energy= -0.0602781965 + DE(Corr)= -0.60277997E-01 E(CORR)= -1.0743744939 Delta=-2.48D-07 + NORM(A)= 0.10424597D+01 + Iteration Nr. 8 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Norm of the A-vectors is 9.9014767D-07 conv= 1.00D-06. + RLE energy= -0.0602781135 + DE(Corr)= -0.60278141E-01 E(CORR)= -1.0743746384 Delta=-1.44D-07 + NORM(A)= 0.10424596D+01 + Iteration Nr. 9 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Norm of the A-vectors is 1.3093072D-07 conv= 1.00D-06. + RLE energy= -0.0602781035 + DE(Corr)= -0.60278108E-01 E(CORR)= -1.0743746053 Delta= 3.31D-08 + NORM(A)= 0.10424596D+01 + Iteration Nr. 10 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Norm of the A-vectors is 1.9043520D-08 conv= 1.00D-06. + RLE energy= -0.0602781048 + DE(Corr)= -0.60278105E-01 E(CORR)= -1.0743746017 Delta= 3.59D-09 + NORM(A)= 0.10424596D+01 + CI/CC converged in 10 iterations to DelEn= 3.59D-09 Conv= 1.00D-08 ErrA1= 1.90D-08 Conv= 1.00D-06 + Dominant configurations: + *********************** + Spin Case I J A B Value + ABAB 1 1 2 2 -0.214437D+00 + ABAB 1 1 2 4 0.109384D+00 + ABAB 1 1 4 2 0.109384D+00 + Largest amplitude= 2.14D-01 + + Z-AMPLITUDE ITERATIONS + + + ====================================== + + EOM-CCSD + + ====================================== + + Processing Closed Shell Singlets + + ***************************************************** + Starting Irrep 1 + Dimension of the space: + Singles AA= 69, Singles BB= 69, Doubles AA= 0, + Doubles AB= 4761, Doubles BB= 0, Total= 4830 + EnOnly = T DoTwo = F, DoSame = F, DoRgt = T, DoLft = F, DoTrip = F, + MSek = 10, InMSek = 10, MConv = 10, MaxMI = 200, Conv = 1.00D-05 + + Right Eigenvector. + + Vector Nr. 1 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 2 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 3 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 4 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 5 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 6 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 7 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 8 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 9 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 10 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 10, NOld= 0, NNew= 10 + Right eigenvalues (eV) at iteration 1 + Root 1 = 10.119796312486 + Root 2 = 14.628446751759 + Root 3 = 17.223914574045 + Root 4 = 18.039646149303 + Root 5 = 18.039646149303 + Root 6 = 22.277805465821 + Root 7 = 23.456539640147 + Root 8 = 23.456539640147 + Root 9 = 31.532336043593 + Root 10 = 36.898414468578 + Right complex eigenvalues found among the MSek states: 4 + Norms of the Right Residuals + Root I= 1 Norm= 4.22D-01 Max= 1.16D-01 + Root I= 2 Norm= 3.30D-01 Max= 1.06D-01 + Root I= 3 Norm= 4.66D-01 Max= 9.11D-02 + Root I= 4 Norm= 3.91D-01 Max= 1.01D-01 + Root I= 5 Norm= 3.91D-01 Max= 1.01D-01 + Root I= 6 Norm= 3.87D-01 Max= 1.29D-01 + Root I= 7 Norm= 3.91D-01 Max= 1.27D-01 + Root I= 8 Norm= 3.91D-01 Max= 1.20D-01 + Root I= 9 Norm= 3.67D-01 Max= 1.04D-01 + Root I= 10 Norm= 4.73D-01 Max= 1.06D-01 + Root I= 11 Norm= 8.56D-01 Max= 5.52D-01 + Root I= 12 Norm= 8.56D-01 Max= 7.60D-01 + Root I= 13 Norm= 1.04D+00 Max= 9.56D-01 + Root I= 14 Norm= 1.04D+00 Max= 6.88D-01 + New vectors created: 14 + + Right Eigenvector. + + Vector Nr. 11 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 12 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 13 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 14 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 15 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 16 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 17 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 18 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 19 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 20 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 21 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 22 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 23 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 24 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 24, NOld= 10, NNew= 14 + Renormalizing I= 5 Err= 1.42D-06 + Renormalizing I= 6 Err= 1.42D-06 + Right eigenvalues (eV) at iteration 2 + Root 1 = 8.979573978299 + Root 2 = 13.337600427209 + Root 3 = 15.549415053807 + Root 4 = 15.706379043885 + Root 5 = 16.908423497421 + Root 6 = 16.908423497421 + Root 7 = 20.242981831398 + Root 8 = 20.242981831398 + Root 9 = 22.283841614519 + Root 10 = 24.402427485566 + Right complex eigenvalues found among the MSek states: 4 + Norms of the Right Residuals + Root I= 1 Norm= 1.35D-01 Max= 1.96D-02 + Root I= 2 Norm= 2.76D-01 Max= 4.37D-02 + Root I= 3 Norm= 1.82D-01 Max= 3.55D-02 + Root I= 4 Norm= 4.24D-01 Max= 1.21D-01 + Root I= 5 Norm= 1.01D-01 Max= 3.13D-02 + Root I= 6 Norm= 1.01D-01 Max= 3.08D-02 + Root I= 7 Norm= 1.84D-01 Max= 1.01D-01 + Root I= 8 Norm= 1.84D-01 Max= 9.64D-02 + Root I= 9 Norm= 2.42D-01 Max= 7.31D-02 + Root I= 10 Norm= 6.16D-01 Max= 1.73D-01 + Root I= 11 Norm= 7.33D-01 Max= 6.07D-01 + Root I= 12 Norm= 7.33D-01 Max= 6.55D-01 + Root I= 13 Norm= 7.90D-01 Max= 4.48D-01 + Root I= 14 Norm= 7.90D-01 Max= 4.18D-01 + New vectors created: 14 + + Right Eigenvector. + + Vector Nr. 25 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 26 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 27 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 28 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 29 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 30 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 31 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 32 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 33 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 34 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 35 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 36 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 37 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 38 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 38, NOld= 24, NNew= 14 + Right eigenvalues (eV) at iteration 3 + Root 1 = 8.922310718061 + Root 2 = 12.492454370721 + Root 3 = 14.036795185277 + Root 4 = 15.307281608964 + Root 5 = 16.834460166358 + Root 6 = 16.834460166358 + Root 7 = 19.620583459779 + Root 8 = 19.620583459779 + Root 9 = 20.807217141011 + Root 10 = 21.824758335377 + Right complex eigenvalues found among the MSek states: 4 + Norms of the Right Residuals + Root I= 1 Norm= 2.80D-02 Max= 3.87D-03 + Root I= 2 Norm= 1.16D-01 Max= 1.90D-02 + Root I= 3 Norm= 9.49D-02 Max= 1.98D-02 + Root I= 4 Norm= 4.40D-02 Max= 8.05D-03 + Root I= 5 Norm= 2.05D-02 Max= 6.06D-03 + Root I= 6 Norm= 2.05D-02 Max= 6.41D-03 + Root I= 7 Norm= 5.24D-02 Max= 1.84D-02 + Root I= 8 Norm= 5.24D-02 Max= 1.81D-02 + Root I= 9 Norm= 7.64D-02 Max= 1.46D-02 + Root I= 10 Norm= 1.61D-01 Max= 3.21D-02 + Root I= 11 Norm= 6.28D-01 Max= 5.40D-01 + Root I= 12 Norm= 6.28D-01 Max= 4.88D-01 + Root I= 13 Norm= 7.45D-01 Max= 3.71D-01 + Root I= 14 Norm= 7.45D-01 Max= 3.58D-01 + New vectors created: 14 + + Right Eigenvector. + + Vector Nr. 39 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 40 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 41 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 42 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 43 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 44 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 45 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 46 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 47 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 48 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 49 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 50 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 51 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 52 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 52, NOld= 38, NNew= 14 + Right eigenvalues (eV) at iteration 4 + Root 1 = 8.921826567923 + Root 2 = 12.427575329164 + Root 3 = 13.984587882865 + Root 4 = 15.298214325492 + Root 5 = 16.833544512010 + Root 6 = 16.833544512010 + Root 7 = 19.600126870486 + Root 8 = 19.600126870486 + Root 9 = 20.735313159840 + Root 10 = 21.609324685556 + Right complex eigenvalues found among the MSek states: 4 + Norms of the Right Residuals + Root I= 1 Norm= 5.16D-03 Max= 6.85D-04 + Root I= 2 Norm= 2.23D-02 Max= 4.59D-03 + Root I= 3 Norm= 1.73D-02 Max= 3.79D-03 + Root I= 4 Norm= 8.66D-03 Max= 1.77D-03 + Root I= 5 Norm= 3.86D-03 Max= 8.14D-04 + Root I= 6 Norm= 3.86D-03 Max= 8.87D-04 + Root I= 7 Norm= 1.26D-02 Max= 3.76D-03 + Root I= 8 Norm= 1.26D-02 Max= 3.48D-03 + Root I= 9 Norm= 2.11D-02 Max= 4.19D-03 + Root I= 10 Norm= 6.35D-02 Max= 1.03D-02 + Root I= 11 Norm= 6.67D-01 Max= 5.75D-01 + Root I= 12 Norm= 6.67D-01 Max= 6.27D-01 + Root I= 13 Norm= 8.70D-01 Max= 4.88D-01 + Root I= 14 Norm= 8.70D-01 Max= 4.34D-01 + New vectors created: 14 + + Right Eigenvector. + + Vector Nr. 53 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 54 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 55 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 56 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 57 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 58 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 59 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 60 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 61 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 62 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 63 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 64 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 65 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 66 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 66, NOld= 52, NNew= 14 + Right eigenvalues (eV) at iteration 5 + Root 1 = 8.921723330211 + Root 2 = 12.426804557976 + Root 3 = 13.982326953231 + Root 4 = 15.298175850945 + Root 5 = 16.833325487410 + Root 6 = 16.833325487410 + Root 7 = 19.597284995043 + Root 8 = 19.597284995043 + Root 9 = 20.728757121726 + Root 10 = 21.585005791720 + Right complex eigenvalues found among the MSek states: 4 + Norms of the Right Residuals + Root I= 1 Norm= 6.85D-04 Max= 8.11D-05 + Root I= 2 Norm= 3.39D-03 Max= 4.86D-04 + Root I= 3 Norm= 2.69D-03 Max= 4.17D-04 + Root I= 4 Norm= 1.31D-03 Max= 2.31D-04 + Root I= 5 Norm= 5.44D-04 Max= 1.21D-04 + Root I= 6 Norm= 5.44D-04 Max= 1.21D-04 + Root I= 7 Norm= 2.19D-03 Max= 4.20D-04 + Root I= 8 Norm= 2.19D-03 Max= 4.22D-04 + Root I= 9 Norm= 4.65D-03 Max= 6.97D-04 + Root I= 10 Norm= 1.45D-02 Max= 2.43D-03 + Root I= 11 Norm= 6.22D-01 Max= 5.83D-01 + Root I= 12 Norm= 6.22D-01 Max= 5.81D-01 + Root I= 13 Norm= 7.63D-01 Max= 4.15D-01 + Root I= 14 Norm= 7.63D-01 Max= 4.28D-01 + New vectors created: 14 + + Right Eigenvector. + + Vector Nr. 67 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 68 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 69 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 70 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 71 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 72 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 73 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 74 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 75 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 76 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 77 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 78 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 79 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 80 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 80, NOld= 66, NNew= 14 + Right eigenvalues (eV) at iteration 6 + Root 1 = 8.921700395063 + Root 2 = 12.426946677203 + Root 3 = 13.982253520277 + Root 4 = 15.298206803289 + Root 5 = 16.833297636164 + Root 6 = 16.833297636164 + Root 7 = 19.596794885534 + Root 8 = 19.596794885534 + Root 9 = 20.728197649795 + Root 10 = 21.582989601214 + Right complex eigenvalues found among the MSek states: 4 + Norms of the Right Residuals + Root I= 1 Norm= 1.02D-04 Max= 1.47D-05 + Root I= 2 Norm= 5.36D-04 Max= 7.68D-05 + Root I= 3 Norm= 4.12D-04 Max= 9.42D-05 + Root I= 4 Norm= 1.62D-04 Max= 2.84D-05 + Root I= 5 Norm= 8.62D-05 Max= 2.04D-05 + Root I= 6 Norm= 8.62D-05 Max= 2.42D-05 + Root I= 7 Norm= 4.28D-04 Max= 6.55D-05 + Root I= 8 Norm= 4.28D-04 Max= 7.29D-05 + Root I= 9 Norm= 8.22D-04 Max= 1.70D-04 + Root I= 10 Norm= 3.20D-03 Max= 5.10D-04 + Root I= 11 Norm= 7.08D-01 Max= 4.73D-01 + Root I= 12 Norm= 7.08D-01 Max= 6.65D-01 + Root I= 13 Norm= 8.29D-01 Max= 4.34D-01 + Root I= 14 Norm= 8.29D-01 Max= 4.65D-01 + New vectors created: 14 + + Right Eigenvector. + + Vector Nr. 81 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 82 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 83 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 84 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 85 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 86 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 87 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 88 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 89 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 90 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 91 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 92 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 93 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 94 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 94, NOld= 80, NNew= 14 + Right eigenvalues (eV) at iteration 7 + Root 1 = 8.921693404082 + Root 2 = 12.426981240743 + Root 3 = 13.982259465147 + Root 4 = 15.298197336028 + Root 5 = 16.833292160065 + Root 6 = 16.833292160065 + Root 7 = 19.596813074208 + Root 8 = 19.596813074208 + Root 9 = 20.728056852209 + Root 10 = 21.583018032605 + Right complex eigenvalues found among the MSek states: 4 + Norms of the Right Residuals + Root I= 1 Norm= 1.31D-05 Max= 1.94D-06 + Root I= 2 Norm= 9.99D-05 Max= 1.57D-05 + Root I= 3 Norm= 7.90D-05 Max= 1.57D-05 + Root I= 4 Norm= 1.79D-05 Max= 2.08D-06 + Root I= 5 Norm= 1.36D-05 Max= 3.01D-06 + Root I= 6 Norm= 1.36D-05 Max= 2.60D-06 + Root I= 7 Norm= 4.36D-05 Max= 8.74D-06 + Root I= 8 Norm= 4.36D-05 Max= 8.36D-06 + Root I= 9 Norm= 1.13D-04 Max= 1.56D-05 + Root I= 10 Norm= 8.86D-04 Max= 1.39D-04 + Root I= 11 Norm= 6.33D-01 Max= 5.95D-01 + Root I= 12 Norm= 6.33D-01 Max= 5.89D-01 + Root I= 13 Norm= 7.75D-01 Max= 3.61D-01 + Root I= 14 Norm= 7.75D-01 Max= 4.18D-01 + New vectors created: 14 + + Right Eigenvector. + + Vector Nr. 95 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 96 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 97 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 98 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 99 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 100 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 101 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 102 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 103 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 104 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 105 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 106 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 107 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 108 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 108, NOld= 94, NNew= 14 + Right eigenvalues (eV) at iteration 8 + Root 1 = 8.921692835153 + Root 2 = 12.426993195828 + Root 3 = 13.982266283062 + Root 4 = 15.298196468868 + Root 5 = 16.833291369289 + Root 6 = 16.833291369289 + Root 7 = 19.596809869393 + Root 8 = 19.596809869393 + Root 9 = 20.728041615273 + Root 10 = 21.583010012420 + Right complex eigenvalues found among the MSek states: 2 + Norms of the Right Residuals + Root I= 1 Norm= 1.81D-06 Max= 3.28D-07 + Root I= 2 Norm= 1.83D-05 Max= 3.80D-06 + Root I= 3 Norm= 1.48D-05 Max= 2.61D-06 + Root I= 4 Norm= 2.46D-06 Max= 3.52D-07 + Root I= 5 Norm= 1.70D-06 Max= 3.57D-07 + Root I= 6 Norm= 1.70D-06 Max= 3.39D-07 + Root I= 7 Norm= 4.75D-06 Max= 8.16D-07 + Root I= 8 Norm= 4.75D-06 Max= 8.22D-07 + Root I= 9 Norm= 1.84D-05 Max= 2.55D-06 + Root I= 10 Norm= 2.20D-04 Max= 2.87D-05 + Root I= 11 Norm= 7.42D-01 Max= 4.01D-01 + Root I= 12 Norm= 7.42D-01 Max= 4.02D-01 + New vectors created: 10 + + Right Eigenvector. + + Vector Nr. 109 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 110 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 111 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 112 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 113 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 114 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 115 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 116 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 117 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 118 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 118, NOld= 108, NNew= 10 + Right eigenvalues (eV) at iteration 9 + Root 1 = 8.921692807065 + Root 2 = 12.426994011144 + Root 3 = 13.982267267503 + Root 4 = 15.298196248486 + Root 5 = 16.833291277897 + Root 6 = 16.833291279096 + Root 7 = 19.596809821039 + Root 8 = 19.596809821039 + Root 9 = 20.728039255148 + Root 10 = 21.583002129858 + Norms of the Right Residuals + Root I= 1 Norm= 9.78D-07 Max= 2.51D-07 + Root I= 2 Norm= 2.31D-06 Max= 5.85D-07 + Root I= 3 Norm= 1.82D-06 Max= 3.36D-07 + Root I= 4 Norm= 1.66D-06 Max= 2.04D-07 + Root I= 5 Norm= 3.13D-07 Max= 5.63D-08 + Root I= 6 Norm= 2.71D-07 Max= 5.57D-08 + Root I= 7 Norm= 5.74D-07 Max= 1.22D-07 + Root I= 8 Norm= 5.79D-07 Max= 1.16D-07 + Root I= 9 Norm= 2.42D-06 Max= 3.42D-07 + Root I= 10 Norm= 4.48D-05 Max= 7.13D-06 + New vectors created: 5 + + Right Eigenvector. + + Vector Nr. 119 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 120 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 121 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 122 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 123 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 123, NOld= 118, NNew= 5 + Right eigenvalues (eV) at iteration 10 + Root 1 = 8.921692807065 + Root 2 = 12.426994023545 + Root 3 = 13.982267260631 + Root 4 = 15.298196248485 + Root 5 = 16.833291259168 + Root 6 = 16.833291259168 + Root 7 = 19.596809858420 + Root 8 = 19.596809858551 + Root 9 = 20.728039255148 + Root 10 = 21.583001331752 + Norms of the Right Residuals + Root I= 1 Norm= 9.78D-07 Max= 2.51D-07 + Root I= 2 Norm= 1.98D-06 Max= 4.23D-07 + Root I= 3 Norm= 1.82D-06 Max= 4.02D-07 + Root I= 4 Norm= 1.66D-06 Max= 2.04D-07 + Root I= 5 Norm= 1.60D-07 Max= 2.03D-08 + Root I= 6 Norm= 1.64D-07 Max= 2.36D-08 + Root I= 7 Norm= 1.75D-07 Max= 2.32D-08 + Root I= 8 Norm= 1.76D-07 Max= 3.15D-08 + Root I= 9 Norm= 2.42D-06 Max= 3.42D-07 + Root I= 10 Norm= 6.63D-06 Max= 1.17D-06 + New vectors created: 4 + + Right Eigenvector. + + Vector Nr. 124 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 125 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 126 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 127 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 127, NOld= 123, NNew= 4 + Right eigenvalues (eV) at iteration 11 + Root 1 = 8.921692807065 + Root 2 = 12.426994023545 + Root 3 = 13.982267260631 + Root 4 = 15.298196248485 + Root 5 = 16.833291257636 + Root 6 = 16.833291257636 + Root 7 = 19.596809863512 + Root 8 = 19.596809864261 + Root 9 = 20.728039255148 + Root 10 = 21.583001331752 + Norms of the Right Residuals + Root I= 1 Norm= 9.78D-07 Max= 2.51D-07 + Root I= 2 Norm= 1.98D-06 Max= 4.23D-07 + Root I= 3 Norm= 1.82D-06 Max= 4.02D-07 + Root I= 4 Norm= 1.66D-06 Max= 2.04D-07 + Root I= 5 Norm= 2.54D-07 Max= 3.11D-08 + Root I= 6 Norm= 1.81D-07 Max= 2.19D-08 + Root I= 7 Norm= 1.57D-07 Max= 2.03D-08 + Root I= 8 Norm= 1.69D-07 Max= 2.51D-08 + Root I= 9 Norm= 2.42D-06 Max= 3.42D-07 + Root I= 10 Norm= 6.63D-06 Max= 1.17D-06 + New vectors created: 4 + + Right Eigenvector. + + Vector Nr. 128 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 129 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 130 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 131 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 131, NOld= 127, NNew= 4 + Right eigenvalues (eV) at iteration 12 + Root 1 = 8.921692807064 + Root 2 = 12.426994023545 + Root 3 = 13.982267260631 + Root 4 = 15.298196248486 + Root 5 = 16.833291257041 + Root 6 = 16.833291257822 + Root 7 = 19.596809863983 + Root 8 = 19.596809864894 + Root 9 = 20.728039255148 + Root 10 = 21.583001331752 + Norms of the Right Residuals + Root I= 1 Norm= 9.78D-07 Max= 2.51D-07 + Root I= 2 Norm= 1.98D-06 Max= 4.23D-07 + Root I= 3 Norm= 1.82D-06 Max= 4.02D-07 + Root I= 4 Norm= 1.66D-06 Max= 2.04D-07 + Root I= 5 Norm= 1.29D-07 Max= 2.53D-08 + Root I= 6 Norm= 1.36D-07 Max= 1.79D-08 + Root I= 7 Norm= 1.59D-07 Max= 3.10D-08 + Root I= 8 Norm= 1.62D-07 Max= 2.25D-08 + Root I= 9 Norm= 2.42D-06 Max= 3.42D-07 + Root I= 10 Norm= 6.63D-06 Max= 1.17D-06 + New vectors created: 0 + Final Eigenvalues for Irrep 1: + Root Hartree eV nm + 1 0.327866192062 8.921692807064 138.969352815898 + 2 0.456683647082 12.426994023545 99.770054855657 + 3 0.513838889353 13.982267260631 88.672448631486 + 4 0.562198391927 15.298196248486 81.044971268604 + 5 0.618612097913 16.833291257041 73.654156901811 + 6 0.618612097941 16.833291257822 73.654156898393 + 7 0.720169542441 19.596809863983 63.267536095183 + 8 0.720169542474 19.596809864894 63.267536092242 + 9 0.761741459436 20.728039255148 59.814720541504 + 10 0.793160738991 21.583001331752 57.445294857857 + + ============================================== + + EOM-CCSD transition properties + + ============================================== + + Excitation energies and oscillator strengths: + + ---------------------------------------------- + Excited State 1: Singlet-A 8.9217 eV 138.97 nm f=? + Right Eigenvector + Alpha Singles Amplitudes + I SymI A SymA Value + 1 1 2 1 -0.691829 + Beta Singles Amplitudes + I SymI A SymA Value + 1 1 2 1 -0.691829 + Alpha-Beta Doubles Amplitudes + I SymI J SymJ A SymA B SymB Value + 1 1 1 1 2 1 7 1 0.105807 + 1 1 1 1 7 1 2 1 0.105807 + + ---------------------------------------------- + Excited State 2: Singlet-A 12.4270 eV 99.77 nm f=? + Right Eigenvector + Alpha Singles Amplitudes + I SymI A SymA Value + 1 1 3 1 0.394812 + 1 1 7 1 0.146695 + Beta Singles Amplitudes + I SymI A SymA Value + 1 1 3 1 0.394812 + 1 1 7 1 0.146695 + Alpha-Beta Doubles Amplitudes + I SymI J SymJ A SymA B SymB Value + 1 1 1 1 2 1 2 1 -0.696622 + 1 1 1 1 2 1 4 1 0.246692 + 1 1 1 1 4 1 2 1 0.246692 + + ---------------------------------------------- + Excited State 3: Singlet-A 13.9823 eV 88.67 nm f=? + Right Eigenvector + Alpha Singles Amplitudes + I SymI A SymA Value + 1 1 3 1 0.542208 + 1 1 7 1 -0.117038 + Beta Singles Amplitudes + I SymI A SymA Value + 1 1 3 1 0.542208 + 1 1 7 1 -0.117038 + Alpha-Beta Doubles Amplitudes + I SymI J SymJ A SymA B SymB Value + 1 1 1 1 2 1 2 1 0.594102 + + ---------------------------------------------- + Excited State 4: Singlet-A 15.2982 eV 81.04 nm f=? + Right Eigenvector + Alpha Singles Amplitudes + I SymI A SymA Value + 1 1 4 1 0.627720 + Beta Singles Amplitudes + I SymI A SymA Value + 1 1 4 1 0.627720 + Alpha-Beta Doubles Amplitudes + I SymI J SymJ A SymA B SymB Value + 1 1 1 1 2 1 3 1 0.293225 + 1 1 1 1 3 1 2 1 0.293225 + + ---------------------------------------------- + Excited State 5: Singlet-A 16.8333 eV 73.65 nm f=? + Right Eigenvector + Alpha Singles Amplitudes + I SymI A SymA Value + 1 1 5 1 0.672392 + 1 1 6 1 0.138035 + Beta Singles Amplitudes + I SymI A SymA Value + 1 1 5 1 0.672392 + 1 1 6 1 0.138035 + Alpha-Beta Doubles Amplitudes + I SymI J SymJ A SymA B SymB Value + 1 1 1 1 2 1 8 1 -0.127724 + 1 1 1 1 8 1 2 1 -0.127724 + + ---------------------------------------------- + Excited State 6: Singlet-A 16.8333 eV 73.65 nm f=? + Right Eigenvector + Alpha Singles Amplitudes + I SymI A SymA Value + 1 1 5 1 -0.521105 + 1 1 6 1 0.446782 + Beta Singles Amplitudes + I SymI A SymA Value + 1 1 5 1 -0.521105 + 1 1 6 1 0.446782 + Alpha-Beta Doubles Amplitudes + I SymI J SymJ A SymA B SymB Value + 1 1 1 1 2 1 9 1 -0.115808 + 1 1 1 1 9 1 2 1 -0.115808 + + ---------------------------------------------- + Excited State 7: Singlet-A 19.5968 eV 63.27 nm f=? + Right Eigenvector + Alpha Singles Amplitudes + I SymI A SymA Value + 1 1 8 1 0.484572 + Beta Singles Amplitudes + I SymI A SymA Value + 1 1 8 1 0.484572 + Alpha-Beta Doubles Amplitudes + I SymI J SymJ A SymA B SymB Value + 1 1 1 1 2 1 5 1 -0.409630 + 1 1 1 1 2 1 6 1 -0.238415 + 1 1 1 1 4 1 5 1 0.148627 + 1 1 1 1 5 1 2 1 -0.409630 + 1 1 1 1 5 1 4 1 0.148627 + 1 1 1 1 6 1 2 1 -0.238415 + + ---------------------------------------------- + Excited State 8: Singlet-A 19.5968 eV 63.27 nm f=? + Right Eigenvector + Alpha Singles Amplitudes + I SymI A SymA Value + 1 1 8 1 0.200455 + 1 1 9 1 -0.446183 + Beta Singles Amplitudes + I SymI A SymA Value + 1 1 8 1 0.200455 + 1 1 9 1 -0.446183 + Alpha-Beta Doubles Amplitudes + I SymI J SymJ A SymA B SymB Value + 1 1 1 1 2 1 5 1 -0.344103 + 1 1 1 1 2 1 6 1 0.325932 + 1 1 1 1 4 1 5 1 0.124852 + 1 1 1 1 4 1 6 1 -0.118259 + 1 1 1 1 5 1 2 1 -0.344103 + 1 1 1 1 5 1 4 1 0.124852 + 1 1 1 1 6 1 2 1 0.325932 + 1 1 1 1 6 1 4 1 -0.118259 + + ---------------------------------------------- + Excited State 9: Singlet-A 20.7280 eV 59.81 nm f=? + Right Eigenvector + Alpha Singles Amplitudes + I SymI A SymA Value + 1 1 4 1 -0.295464 + Beta Singles Amplitudes + I SymI A SymA Value + 1 1 4 1 -0.295464 + Alpha-Beta Doubles Amplitudes + I SymI J SymJ A SymA B SymB Value + 1 1 1 1 2 1 3 1 0.562338 + 1 1 1 1 3 1 2 1 0.562338 + 1 1 1 1 3 1 4 1 -0.262772 + 1 1 1 1 4 1 3 1 -0.262772 + + ---------------------------------------------- + Excited State 10: Singlet-A 21.5830 eV 57.45 nm f=? + Right Eigenvector + Alpha Singles Amplitudes + I SymI A SymA Value + 1 1 7 1 -0.611063 + Beta Singles Amplitudes + I SymI A SymA Value + 1 1 7 1 -0.611063 + Alpha-Beta Doubles Amplitudes + I SymI J SymJ A SymA B SymB Value + 1 1 1 1 2 1 2 1 -0.329819 + 1 1 1 1 2 1 4 1 -0.156829 + 1 1 1 1 4 1 2 1 -0.156829 + 1 1 1 1 4 1 4 1 0.205210 + Total Energy, E(EOM-CCSD) = -0.281213862708 + SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=2 NState= 10 LETran= 350. + Discarding MO integrals. + Leave Link 913 at Fri Dec 4 12:33:34 2020, MaxMem= 33554432 cpu: 8.3 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l108.exe) + Variable Step Value + -------- ---- ----------- + 1 20 2.834589 + Leave Link 108 at Fri Dec 4 12:33:35 2020, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe) + --------------------------------------------------------------------------------------------------- + Z-MATRIX (ANGSTROMS AND DEGREES) + CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J + --------------------------------------------------------------------------------------------------- + 1 1 H + 2 2 H 1 1.500000( 1) + --------------------------------------------------------------------------------------------------- + Z-Matrix orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 0.000000 0.000000 1.500000 + --------------------------------------------------------------------- + Symmetry turned off by external request. + Stoichiometry H2 + Framework group D*H[C*(H.H)] + Deg. of freedom 1 + Full point group D*H NOp 8 + Rotational constants (GHZ): 0.0000000 445.7378669 445.7378669 + Leave Link 202 at Fri Dec 4 12:33:35 2020, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) + Standard basis: CC-pVQZ (6D, 10F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + 70 basis functions, 74 primitive gaussians, 70 cartesian basis functions + 1 alpha electrons 1 beta electrons + nuclear repulsion energy 0.3527848057 Hartrees. + IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 + IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 + NAtoms= 2 NActive= 2 NUniq= 2 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 1 integral format. + Two-electron integral symmetry is turned off. + Leave Link 301 at Fri Dec 4 12:33:35 2020, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + NBasis= 70 RedAO= T EigKep= 9.05D-04 NBF= 70 + NBsUse= 70 1.00D-06 EigRej= -1.00D+00 NBFU= 70 + Leave Link 302 at Fri Dec 4 12:33:36 2020, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l308.exe) + Leave Link 308 at Fri Dec 4 12:33:36 2020, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Fri Dec 4 12:33:36 2020, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) + Initial guess from the checkpoint file: "./Gau-33080.chk" + B after Tr= 0.000000 0.000000 0.047243 + Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. + Guess basis will be translated and rotated to current coordinates. + JPrj=2 DoOrth=T DoCkMO=T. + Generating alternative initial guess. + ExpMin= 8.99D-02 ExpMax= 8.26D+01 ExpMxC= 8.26D+01 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 + Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Harris En= -1.07311379974783 + Leave Link 401 at Fri Dec 4 12:33:37 2020, MaxMem= 33554432 cpu: 0.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe) + Closed shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + Two-electron integral symmetry not used. + Keep R1 ints in memory in canonical form, NReq=5071905. + IVT= 34094 IEndB= 34094 NGot= 33554432 MDV= 30431484 + LenX= 30431484 LenY= 30426143 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 2485 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + + Cycle 1 Pass 1 IDiag 1: + E= -1.00473842920982 + DIIS: error= 2.88D-03 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -1.00473842920982 IErMin= 1 ErrMin= 2.88D-03 + ErrMax= 2.88D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.05D-05 BMatP= 5.05D-05 + IDIUse=3 WtCom= 9.71D-01 WtEn= 2.88D-02 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 1.769 Goal= None Shift= 0.000 + GapD= 1.769 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. + RMSDP=7.48D-05 MaxDP=1.57D-03 OVMax= 5.38D-03 + + Cycle 2 Pass 1 IDiag 1: + E= -1.00480777629289 Delta-E= -0.000069347083 Rises=F Damp=F + DIIS: error= 4.45D-04 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -1.00480777629289 IErMin= 2 ErrMin= 4.45D-04 + ErrMax= 4.45D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.05D-06 BMatP= 5.05D-05 + IDIUse=3 WtCom= 9.96D-01 WtEn= 4.45D-03 + Coeff-Com: -0.133D+00 0.113D+01 + Coeff-En: 0.000D+00 0.100D+01 + Coeff: -0.133D+00 0.113D+01 + Gap= 0.468 Goal= None Shift= 0.000 + RMSDP=2.55D-05 MaxDP=5.74D-04 DE=-6.93D-05 OVMax= 1.32D-03 + + Cycle 3 Pass 1 IDiag 1: + E= -1.00481055576457 Delta-E= -0.000002779472 Rises=F Damp=F + DIIS: error= 3.32D-05 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -1.00481055576457 IErMin= 3 ErrMin= 3.32D-05 + ErrMax= 3.32D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.66D-08 BMatP= 1.05D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.242D-01-0.248D+00 0.122D+01 + Coeff: 0.242D-01-0.248D+00 0.122D+01 + Gap= 0.468 Goal= None Shift= 0.000 + RMSDP=6.02D-06 MaxDP=1.61D-04 DE=-2.78D-06 OVMax= 2.10D-04 + + Cycle 4 Pass 1 IDiag 1: + E= -1.00481061082626 Delta-E= -0.000000055062 Rises=F Damp=F + DIIS: error= 3.42D-06 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -1.00481061082626 IErMin= 4 ErrMin= 3.42D-06 + ErrMax= 3.42D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.29D-10 BMatP= 1.66D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.299D-02 0.340D-01-0.220D+00 0.119D+01 + Coeff: -0.299D-02 0.340D-01-0.220D+00 0.119D+01 + Gap= 0.468 Goal= None Shift= 0.000 + RMSDP=7.24D-07 MaxDP=2.07D-05 DE=-5.51D-08 OVMax= 1.65D-05 + + Cycle 5 Pass 1 IDiag 1: + E= -1.00481061117924 Delta-E= -0.000000000353 Rises=F Damp=F + DIIS: error= 1.55D-07 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -1.00481061117924 IErMin= 5 ErrMin= 1.55D-07 + ErrMax= 1.55D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.42D-13 BMatP= 1.29D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.238D-03-0.287D-02 0.200D-01-0.139D+00 0.112D+01 + Coeff: 0.238D-03-0.287D-02 0.200D-01-0.139D+00 0.112D+01 + Gap= 0.468 Goal= None Shift= 0.000 + RMSDP=3.39D-08 MaxDP=9.45D-07 DE=-3.53D-10 OVMax= 5.57D-07 + + Cycle 6 Pass 1 IDiag 1: + E= -1.00481061117975 Delta-E= -0.000000000001 Rises=F Damp=F + DIIS: error= 7.28D-09 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -1.00481061117975 IErMin= 6 ErrMin= 7.28D-09 + ErrMax= 7.28D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.69D-16 BMatP= 2.42D-13 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.195D-04 0.237D-03-0.170D-02 0.127D-01-0.127D+00 0.112D+01 + Coeff: -0.195D-04 0.237D-03-0.170D-02 0.127D-01-0.127D+00 0.112D+01 + Gap= 0.468 Goal= None Shift= 0.000 + RMSDP=1.21D-09 MaxDP=1.75D-08 DE=-5.09D-13 OVMax= 2.76D-08 + + SCF Done: E(RHF) = -1.00481061118 A.U. after 6 cycles + NFock= 6 Conv=0.12D-08 -V/T= 2.3746 + KE= 7.309607014561D-01 PE=-2.564855912200D+00 EE= 4.762997938371D-01 + Leave Link 502 at Fri Dec 4 12:33:38 2020, MaxMem= 33554432 cpu: 0.3 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) + Range of M.O.s used for correlation: 1 70 + NBasis= 70 NAE= 1 NBE= 1 NFC= 0 NFV= 0 + NROrb= 70 NOA= 1 NOB= 1 NVA= 69 NVB= 69 + + **** Warning!!: The largest alpha MO coefficient is 0.13335739D+02 + + Leave Link 801 at Fri Dec 4 12:33:39 2020, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l914.exe) + RHF ground state + Change in basis so generating new CIS guesses. + MDV= 33554432 DFT=F DoStab=F Mixed=F DoRPA=F DoScal=F NonHer=F + Keep R1, R2, and R3 ints in memory in canonical form, NReq=11207707. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 2485 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Making orbital integer symmetry assigments: + 40 initial guesses have been made. + Convergence on wavefunction: 0.001000000000000 + Davidson Disk Diagonalization: ConvIn= 1.00D-03 SkipCon=T Conv= 1.00D-03. + Max sub-space: 200 roots to seek: 40 dimension of matrix: 138 + Iteration 1 Dimension 40 NMult 0 NNew 40 + CISAX will form 40 AO SS matrices at one time. + NMat= 40 NSing= 40 JSym2X= 0. + New state 7 was old state 8 + New state 8 was old state 7 + Excitation Energies [eV] at current iteration: + Root 1 : 8.231434248824854 + Root 2 : 12.999285909099770 + Root 3 : 15.272024813799660 + Root 4 : 16.363914189114230 + Root 5 : 16.363914189114380 + Root 6 : 20.265827655524800 + Root 7 : 21.568463349110480 + Root 8 : 21.568463349110620 + Root 9 : 29.505896975075590 + Root 10 : 35.239591949107780 + Root 11 : 36.705264340395850 + Root 12 : 47.625382574610700 + Root 13 : 49.738576826264740 + Root 14 : 49.738576826265130 + Root 15 : 55.056665848237310 + Root 16 : 55.056665848237370 + Root 17 : 55.162646287902110 + Root 18 : 55.162646287902260 + Root 19 : 55.213719473272520 + Root 20 : 55.213719473273730 + Root 21 : 61.705131990998510 + Root 22 : 61.705131990998670 + Root 23 : 64.048072762209420 + Root 24 : 70.715717533057540 + Root 25 : 74.976882738701960 + Root 26 : 74.976882738702290 + Root 27 : 84.461160551944700 + Root 28 : 85.686199474871160 + Root 29 : 100.478812932902300 + Root 30 : 120.625383088004600 + Root 31 : 120.625383088007400 + Root 32 : 123.891033333149000 + Root 33 : 123.891033333150500 + Root 34 : 124.340411356408600 + Root 35 : 132.785613097250300 + Root 36 : 153.875401460717300 + Root 37 : 153.875401460717300 + Root 38 : 158.431671110951700 + Root 39 : 158.431671110953200 + Root 40 : 160.356767323939900 + Iteration 2 Dimension 63 NMult 40 NNew 23 + CISAX will form 23 AO SS matrices at one time. + NMat= 23 NSing= 23 JSym2X= 0. + Root 1 has converged. + Root 2 has converged. + Root 3 has converged. + New state 4 was old state 5 + Root 4 not converged, maximum delta is 0.292949927357054 + New state 5 was old state 4 + Root 5 not converged, maximum delta is 0.292949927357054 + Root 6 has converged. + Root 7 not converged, maximum delta is 0.188362581043048 + Root 8 not converged, maximum delta is 0.188362581043048 + Root 9 has converged. + Root 10 has converged. + Excitation Energies [eV] at current iteration: + Root 1 : 8.231388877709607 Change is -0.000045371115246 + Root 2 : 12.999247781047690 Change is -0.000038128052084 + Root 3 : 15.271936016776030 Change is -0.000088797023632 + Root 4 : 16.363901868200900 Change is -0.000012320913476 + Root 5 : 16.363901868200920 Change is -0.000012320913313 + Root 6 : 20.265804355686170 Change is -0.000023299838634 + Root 7 : 21.568449991192520 Change is -0.000013357917960 + Root 8 : 21.568449991192750 Change is -0.000013357917866 + Root 9 : 29.505862079416210 Change is -0.000034895659380 + Root 10 : 35.239460550988880 Change is -0.000131398118907 + Root 11 : 36.705137223876980 Change is -0.000127116518864 + Root 12 : 47.625214493268250 Change is -0.000168081342451 + Root 13 : 49.738379777817560 Change is -0.000197048447182 + Root 14 : 49.738379777817790 Change is -0.000197048447339 + Root 15 : 55.056492542017520 Change is -0.000173306219846 + Root 16 : 55.056492542017560 Change is -0.000173306219749 + Root 17 : 55.162530991778110 Change is -0.000115296123994 + Root 18 : 55.162530991778320 Change is -0.000115296123946 + Root 19 : 55.213620655874880 Change is -0.000098817397640 + Root 20 : 55.213620655875960 Change is -0.000098817397760 + Root 21 : 61.704859408057790 Change is -0.000272582940716 + Root 22 : 61.704859408057960 Change is -0.000272582940704 + Root 23 : 64.047970049502470 Change is -0.000102712706945 + Root 24 : 70.715587212851520 Change is -0.000130320206031 + Root 25 : 74.976579632028560 Change is -0.000303106673406 + Root 26 : 74.976579632029070 Change is -0.000303106673213 + Root 27 : 84.460308638499670 Change is -0.000851913445032 + Root 28 : 85.685505061153730 Change is -0.000694413717424 + Root 29 : 100.478277481877200 Change is -0.000535451025133 + Root 30 : 120.624717612722300 Change is -0.000665475282265 + Root 31 : 120.624717612725100 Change is -0.000665475282289 + Root 32 : 123.890368451338600 Change is -0.000664881810345 + Root 33 : 123.890368451340200 Change is -0.000664881810369 + Root 34 : 124.339768928125500 Change is -0.000642428283132 + Root 35 : 132.784986381123500 Change is -0.000626716126708 + Root 36 : 153.875351381074100 Change is -0.000050079643175 + Root 37 : 153.875351381074300 Change is -0.000050079642957 + Root 38 : 158.431664275545800 Change is -0.000006835405837 + Root 39 : 158.431664275546900 Change is -0.000006835406272 + Root 40 : 160.356610688732200 Change is -0.000156635207781 + Convergence achieved on expansion vectors. + *********************************************************************** + Excited states from singles matrix: + *********************************************************************** + + 1PDM for each excited state written to RWF 633 + Ground to excited state transition densities written to RWF 633 + Ground to excited state transition electric dipole moments (Au): + state X Y Z Dip. S. Osc. + 1 0.0000 0.0000 2.1716 4.7158 0.9510 + 2 0.0000 0.0000 0.0000 0.0000 0.0000 + 3 0.0000 0.0000 -0.4039 0.1632 0.0610 + 4 -1.0179 1.0068 0.0000 2.0497 0.8218 + 5 1.0068 1.0179 0.0000 2.0497 0.8218 + 6 0.0000 0.0000 0.0000 0.0000 0.0000 + 7 0.0000 0.0000 0.0000 0.0000 0.0000 + 8 0.0000 0.0000 0.0000 0.0000 0.0000 + 9 0.0000 0.0000 0.1654 0.0274 0.0198 + 10 0.0000 0.0000 0.0000 0.0000 0.0000 + Ground to excited state transition velocity dipole moments (Au): + state X Y Z Dip. S. Osc. + 1 0.0000 0.0000 -0.4153 0.1724 0.3800 + 2 0.0000 0.0000 0.0000 0.0000 0.0000 + 3 0.0000 0.0000 0.0662 0.0044 0.0052 + 4 0.4575 -0.4524 0.0000 0.4140 0.4589 + 5 -0.4524 -0.4575 0.0000 0.4140 0.4589 + 6 0.0000 0.0000 0.0000 0.0000 0.0000 + 7 0.0000 0.0000 0.0000 0.0000 0.0000 + 8 0.0000 0.0000 0.0000 0.0000 0.0000 + 9 0.0000 0.0000 -0.2095 0.0439 0.0270 + 10 0.0000 0.0000 0.0000 0.0000 0.0000 + Ground to excited state transition magnetic dipole moments (Au): + state X Y Z + 1 0.0000 0.0000 0.0000 + 2 0.0000 0.0000 0.0000 + 3 0.0000 0.0000 0.0000 + 4 0.6412 0.6484 0.0000 + 5 0.6484 -0.6412 0.0000 + 6 0.0000 0.0000 0.0000 + 7 -0.5473 -0.0666 0.0000 + 8 -0.0666 0.5473 0.0000 + 9 0.0000 0.0000 0.0000 + 10 0.0000 0.0000 0.0000 + Ground to excited state transition velocity quadrupole moments (Au): + state XX YY ZZ XY XZ YZ + 1 0.0000 0.0000 -1.1771 0.0000 0.0000 0.0000 + 2 -0.8599 -0.8599 -0.7126 0.0000 0.0000 0.0000 + 3 0.0000 0.0000 0.1875 0.0000 0.0000 0.0000 + 4 0.0000 0.0000 0.0000 0.0000 0.6484 -0.6412 + 5 0.0000 0.0000 0.0000 0.0000 -0.6412 -0.6484 + 6 -0.3291 -0.3291 1.9809 0.0000 0.0000 0.0000 + 7 0.0000 0.0000 0.0000 0.0000 -0.1626 1.3371 + 8 0.0000 0.0000 0.0000 0.0000 1.3371 0.1626 + 9 0.0000 0.0000 -0.5938 0.0000 0.0000 0.0000 + 10 0.3664 0.3664 0.0515 0.0000 0.0000 0.0000 + <0|del|b> * + <0|del|b> * + Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss) + state XX YY ZZ R(velocity) E-M Angle + 1 0.0000 0.0000 0.0000 0.0000 90.00 + 2 0.0000 0.0000 0.0000 0.0000 90.00 + 3 0.0000 0.0000 0.0000 0.0000 90.00 + 4 0.0000 0.0000 0.0000 0.0000 90.00 + 5 0.0000 0.0000 0.0000 0.0000 90.00 + 6 0.0000 0.0000 0.0000 0.0000 90.00 + 7 0.0000 0.0000 0.0000 0.0000 90.00 + 8 0.0000 0.0000 0.0000 0.0000 90.00 + 9 0.0000 0.0000 0.0000 0.0000 90.00 + 10 0.0000 0.0000 0.0000 0.0000 90.00 + 1/2[<0|r|b>* + (<0|rxdel|b>*)*] + Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss) + state XX YY ZZ R(length) + 1 0.0000 0.0000 0.0000 0.0000 + 2 0.0000 0.0000 0.0000 0.0000 + 3 0.0000 0.0000 0.0000 0.0000 + 4 461.5929 -461.5928 0.0000 0.0000 + 5 -461.5928 461.5929 0.0000 0.0000 + 6 0.0000 0.0000 0.0000 0.0000 + 7 0.0000 0.0000 0.0000 0.0000 + 8 0.0000 0.0000 0.0000 0.0000 + 9 0.0000 0.0000 0.0000 0.0000 + 10 0.0000 0.0000 0.0000 0.0000 + 1/2[<0|del|b>* + (<0|r|b>*)*] (Au) + state X Y Z Dip. S. Osc.(frdel) + 1 0.0000 0.0000 -0.9018 0.9018 0.6012 + 2 0.0000 0.0000 0.0000 0.0000 0.0000 + 3 0.0000 0.0000 -0.0267 0.0267 0.0178 + 4 -0.4657 -0.4555 0.0000 0.9212 0.6141 + 5 -0.4555 -0.4657 0.0000 0.9212 0.6141 + 6 0.0000 0.0000 0.0000 0.0000 0.0000 + 7 0.0000 0.0000 0.0000 0.0000 0.0000 + 8 0.0000 0.0000 0.0000 0.0000 0.0000 + 9 0.0000 0.0000 -0.0347 0.0347 0.0231 + 10 0.0000 0.0000 0.0000 0.0000 0.0000 + + Excitation energies and oscillator strengths: + + Excited state symmetry could not be determined. + Excited State 1: Singlet-?Sym 8.2314 eV 150.62 nm f=0.9510 =0.000 + 1 -> 2 0.70509 + + Excited state symmetry could not be determined. + Excited State 2: Singlet-?Sym 12.9992 eV 95.38 nm f=0.0000 =0.000 + 1 -> 3 0.70690 + + Excited state symmetry could not be determined. + Excited State 3: Singlet-?Sym 15.2719 eV 81.18 nm f=0.0610 =0.000 + 1 -> 4 0.70492 + + Excited state symmetry could not be determined. + Excited State 4: Singlet-?Sym 16.3639 eV 75.77 nm f=0.8218 =0.000 + 1 -> 5 -0.36060 + 1 -> 6 0.60817 + + Excited state symmetry could not be determined. + Excited State 5: Singlet-?Sym 16.3639 eV 75.77 nm f=0.8218 =0.000 + 1 -> 5 0.60817 + 1 -> 6 0.36060 + + Excited state symmetry could not be determined. + Excited State 6: Singlet-?Sym 20.2658 eV 61.18 nm f=0.0000 =0.000 + 1 -> 7 0.70603 + + Excited state symmetry could not be determined. + Excited State 7: Singlet-?Sym 21.5684 eV 57.48 nm f=0.0000 =0.000 + 1 -> 8 0.68303 + 1 -> 9 0.18204 + + Excited state symmetry could not be determined. + Excited State 8: Singlet-?Sym 21.5684 eV 57.48 nm f=0.0000 =0.000 + 1 -> 8 -0.18204 + 1 -> 9 0.68303 + + Excited state symmetry could not be determined. + Excited State 9: Singlet-?Sym 29.5059 eV 42.02 nm f=0.0198 =0.000 + 1 -> 10 0.70545 + + Excited state symmetry could not be determined. + Excited State 10: Singlet-?Sym 35.2395 eV 35.18 nm f=0.0000 =0.000 + 1 -> 11 0.70585 + This state for optimization and/or second-order correction. + Total Energy, E(CIS) = 0.290215791434 + Copying the excited state density for this state as the 1-particle RhoCI density. + SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 10 LETran= 190. + Leave Link 914 at Fri Dec 4 12:33:43 2020, MaxMem= 33554432 cpu: 0.7 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) + Windowed orbitals will be sorted by symmetry type. + Range of M.O.s used for correlation: 1 70 + NBasis= 70 NAE= 1 NBE= 1 NFC= 0 NFV= 0 + NROrb= 70 NOA= 1 NOB= 1 NVA= 69 NVB= 69 + + **** Warning!!: The largest alpha MO coefficient is 0.13335739D+02 + + Leave Link 801 at Fri Dec 4 12:33:43 2020, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe) + Closed-shell transformation, MDV= 33554432 ITran=4 ISComp=1. + Semi-Direct transformation. + ModeAB= 2 MOrb= 1 LenV= 33275809 + LASXX= 166635 LTotXX= 166635 LenRXX= 166635 + LTotAB= 173881 MaxLAS= 173950 LenRXY= 173950 + NonZer= 333270 LenScr= 917504 LnRSAI= 0 + LnScr1= 0 LExtra= 0 Total= 1258089 + MaxDsk= -1 SrtSym= F ITran= 4 + DoSDTr: NPSUse= 1 + JobTyp=0 Pass 1: I= 1 to 1. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Complete sort for second half transformation. + Second half transformation complete. + Spin components of T(2) and E(2): + alpha-alpha T2 = 0.0000000000D+00 E2= 0.0000000000D+00 + alpha-beta T2 = 0.2768893555D-01 E2= -0.4117588315D-01 + beta-beta T2 = 0.0000000000D+00 E2= 0.0000000000D+00 + ANorm= 0.1013749937D+01 + E2 = -0.4117588315D-01 EUMP2 = -0.10459864943266D+01 + Leave Link 804 at Fri Dec 4 12:33:43 2020, MaxMem= 33554432 cpu: 0.3 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe) + CIDS: MDV= 33554432. + IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0 + Using DD3R+UMP44R for 1st iteration, S=T. + Using DD4RQ for 2nd and later iterations. + Keep R2 and R3 ints in memory in canonical form, NReq=8119048. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 2485 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Coupled Cluster theory with single and double substitutions + =========================================================== + Iterations= 50 Convergence= 0.100D-07 + Iteration Nr. 1 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + MP4(R+Q)= 0.11401164D-02 + Maximum subspace dimension= 5 + Norm of the A-vectors is 6.9854859D-02 conv= 1.00D-06. + RLE energy= -0.0535727165 + E3= -0.10688910D-01 EUMP3= -0.10566754040D+01 + E4(DQ)= -0.49054330D-02 UMP4(DQ)= -0.10615808370D+01 + E4(SDQ)= -0.56476714D-02 UMP4(SDQ)= -0.10623230754D+01 + VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: + DE(Corr)= -0.50704078E-01 E(Corr)= -1.0555146892 + NORM(A)= 0.10300179D+01 + Iteration Nr. 2 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Norm of the A-vectors is 3.1860917D-02 conv= 1.00D-06. + RLE energy= -0.0624848438 + DE(Corr)= -0.57986615E-01 E(CORR)= -1.0627972262 Delta=-7.28D-03 + NORM(A)= 0.10456854D+01 + Iteration Nr. 3 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Norm of the A-vectors is 5.1581930D-03 conv= 1.00D-06. + RLE energy= -0.0625631456 + DE(Corr)= -0.62236980E-01 E(CORR)= -1.0670475913 Delta=-4.25D-03 + NORM(A)= 0.10471569D+01 + Iteration Nr. 4 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Norm of the A-vectors is 1.0914949D-03 conv= 1.00D-06. + RLE energy= -0.0627907055 + DE(Corr)= -0.62664836E-01 E(CORR)= -1.0674754472 Delta=-4.28D-04 + NORM(A)= 0.10477019D+01 + Iteration Nr. 5 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Norm of the A-vectors is 1.3462900D-04 conv= 1.00D-06. + RLE energy= -0.0627647565 + DE(Corr)= -0.62776486E-01 E(CORR)= -1.0675870975 Delta=-1.12D-04 + NORM(A)= 0.10476608D+01 + Iteration Nr. 6 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Norm of the A-vectors is 2.2345923D-05 conv= 1.00D-06. + RLE energy= -0.0627656583 + DE(Corr)= -0.62765414E-01 E(CORR)= -1.0675760253 Delta= 1.11D-05 + NORM(A)= 0.10476640D+01 + Iteration Nr. 7 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Norm of the A-vectors is 4.7290864D-06 conv= 1.00D-06. + RLE energy= -0.0627661114 + DE(Corr)= -0.62765852E-01 E(CORR)= -1.0675764637 Delta=-4.38D-07 + NORM(A)= 0.10476650D+01 + Iteration Nr. 8 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Norm of the A-vectors is 1.1231503D-06 conv= 1.00D-06. + RLE energy= -0.0627659891 + DE(Corr)= -0.62766036E-01 E(CORR)= -1.0675766474 Delta=-1.84D-07 + NORM(A)= 0.10476649D+01 + Iteration Nr. 9 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Norm of the A-vectors is 1.4320986D-07 conv= 1.00D-06. + RLE energy= -0.0627659851 + DE(Corr)= -0.62765987E-01 E(CORR)= -1.0675765985 Delta= 4.89D-08 + NORM(A)= 0.10476649D+01 + Iteration Nr. 10 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Norm of the A-vectors is 2.2533114D-08 conv= 1.00D-06. + RLE energy= -0.0627659870 + DE(Corr)= -0.62765986E-01 E(CORR)= -1.0675765975 Delta= 1.04D-09 + NORM(A)= 0.10476649D+01 + CI/CC converged in 10 iterations to DelEn= 1.04D-09 Conv= 1.00D-08 ErrA1= 2.25D-08 Conv= 1.00D-06 + Dominant configurations: + *********************** + Spin Case I J A B Value + ABAB 1 1 2 2 -0.234985D+00 + ABAB 1 1 2 4 0.112882D+00 + ABAB 1 1 4 2 0.112882D+00 + Largest amplitude= 2.35D-01 + + Z-AMPLITUDE ITERATIONS + + + ====================================== + + EOM-CCSD + + ====================================== + + Processing Closed Shell Singlets + + ***************************************************** + Starting Irrep 1 + Dimension of the space: + Singles AA= 69, Singles BB= 69, Doubles AA= 0, + Doubles AB= 4761, Doubles BB= 0, Total= 4830 + EnOnly = T DoTwo = F, DoSame = F, DoRgt = T, DoLft = F, DoTrip = F, + MSek = 10, InMSek = 10, MConv = 10, MaxMI = 200, Conv = 1.00D-05 + + Right Eigenvector. + + Vector Nr. 1 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 2 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 3 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 4 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 5 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 6 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 7 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 8 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 9 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 10 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 10, NOld= 0, NNew= 10 + Right eigenvalues (eV) at iteration 1 + Root 1 = 9.966798699812 + Root 2 = 14.590057386861 + Root 3 = 17.028279738462 + Root 4 = 17.981191484077 + Root 5 = 17.981191484077 + Root 6 = 21.949860775568 + Root 7 = 23.224799063391 + Root 8 = 23.224799063391 + Root 9 = 31.186194157554 + Root 10 = 36.927943538815 + Right complex eigenvalues found among the MSek states: 4 + Norms of the Right Residuals + Root I= 1 Norm= 4.26D-01 Max= 1.17D-01 + Root I= 2 Norm= 3.30D-01 Max= 1.01D-01 + Root I= 3 Norm= 4.64D-01 Max= 9.34D-02 + Root I= 4 Norm= 3.51D-01 Max= 1.03D-01 + Root I= 5 Norm= 3.51D-01 Max= 8.89D-02 + Root I= 6 Norm= 3.88D-01 Max= 1.33D-01 + Root I= 7 Norm= 3.73D-01 Max= 9.25D-02 + Root I= 8 Norm= 3.73D-01 Max= 1.21D-01 + Root I= 9 Norm= 3.68D-01 Max= 1.06D-01 + Root I= 10 Norm= 4.78D-01 Max= 1.11D-01 + Root I= 11 Norm= 7.72D-01 Max= 6.87D-01 + Root I= 12 Norm= 7.72D-01 Max= 6.29D-01 + Root I= 13 Norm= 9.86D-01 Max= 7.04D-01 + Root I= 14 Norm= 9.86D-01 Max= 8.97D-01 + New vectors created: 14 + + Right Eigenvector. + + Vector Nr. 11 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 12 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 13 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 14 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 15 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 16 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 17 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 18 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 19 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 20 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 21 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 22 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 23 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 24 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 24, NOld= 10, NNew= 14 + Right eigenvalues (eV) at iteration 2 + Root 1 = 8.813663226831 + Root 2 = 13.150945444600 + Root 3 = 15.023106881513 + Root 4 = 15.268815172238 + Root 5 = 16.829335598590 + Root 6 = 16.829335598590 + Root 7 = 19.858870887884 + Root 8 = 19.858870887884 + Root 9 = 21.865528535410 + Root 10 = 23.803038219553 + Right complex eigenvalues found among the MSek states: 4 + Norms of the Right Residuals + Root I= 1 Norm= 1.39D-01 Max= 1.93D-02 + Root I= 2 Norm= 3.28D-01 Max= 5.84D-02 + Root I= 3 Norm= 3.87D-01 Max= 1.11D-01 + Root I= 4 Norm= 1.75D-01 Max= 3.73D-02 + Root I= 5 Norm= 8.91D-02 Max= 2.94D-02 + Root I= 6 Norm= 8.91D-02 Max= 2.99D-02 + Root I= 7 Norm= 1.83D-01 Max= 9.50D-02 + Root I= 8 Norm= 1.83D-01 Max= 8.71D-02 + Root I= 9 Norm= 2.04D-01 Max= 8.00D-02 + Root I= 10 Norm= 5.80D-01 Max= 1.62D-01 + Root I= 11 Norm= 6.37D-01 Max= 5.92D-01 + Root I= 12 Norm= 6.37D-01 Max= 5.97D-01 + Root I= 13 Norm= 7.78D-01 Max= 4.27D-01 + Root I= 14 Norm= 7.78D-01 Max= 4.59D-01 + New vectors created: 14 + + Right Eigenvector. + + Vector Nr. 25 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 26 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 27 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 28 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 29 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 30 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 31 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 32 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 33 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 34 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 35 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 36 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 37 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 38 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 38, NOld= 24, NNew= 14 + Right eigenvalues (eV) at iteration 3 + Root 1 = 8.753233924463 + Root 2 = 12.039707837156 + Root 3 = 13.850498468150 + Root 4 = 15.023536410896 + Root 5 = 16.750219579540 + Root 6 = 16.750219579540 + Root 7 = 19.251667270723 + Root 8 = 19.251667270723 + Root 9 = 20.472024767024 + Root 10 = 21.475506551256 + Right complex eigenvalues found among the MSek states: 4 + Norms of the Right Residuals + Root I= 1 Norm= 2.98D-02 Max= 3.97D-03 + Root I= 2 Norm= 1.13D-01 Max= 1.74D-02 + Root I= 3 Norm= 7.89D-02 Max= 1.64D-02 + Root I= 4 Norm= 3.69D-02 Max= 9.59D-03 + Root I= 5 Norm= 2.12D-02 Max= 6.62D-03 + Root I= 6 Norm= 2.12D-02 Max= 6.30D-03 + Root I= 7 Norm= 5.14D-02 Max= 1.82D-02 + Root I= 8 Norm= 5.14D-02 Max= 1.80D-02 + Root I= 9 Norm= 6.57D-02 Max= 1.98D-02 + Root I= 10 Norm= 1.63D-01 Max= 3.18D-02 + Root I= 11 Norm= 6.24D-01 Max= 5.75D-01 + Root I= 12 Norm= 6.24D-01 Max= 5.86D-01 + Root I= 13 Norm= 7.43D-01 Max= 3.94D-01 + Root I= 14 Norm= 7.43D-01 Max= 4.11D-01 + New vectors created: 14 + + Right Eigenvector. + + Vector Nr. 39 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 40 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 41 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 42 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 43 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 44 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 45 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 46 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 47 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 48 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 49 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 50 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 51 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 52 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 52, NOld= 38, NNew= 14 + Right eigenvalues (eV) at iteration 4 + Root 1 = 8.752790934281 + Root 2 = 11.971625199761 + Root 3 = 13.815802796672 + Root 4 = 15.014106826560 + Root 5 = 16.749131588958 + Root 6 = 16.749131588958 + Root 7 = 19.232207185645 + Root 8 = 19.232207185645 + Root 9 = 20.390156132508 + Root 10 = 21.251020244809 + Right complex eigenvalues found among the MSek states: 4 + Norms of the Right Residuals + Root I= 1 Norm= 5.59D-03 Max= 7.46D-04 + Root I= 2 Norm= 2.05D-02 Max= 4.10D-03 + Root I= 3 Norm= 1.45D-02 Max= 2.87D-03 + Root I= 4 Norm= 6.69D-03 Max= 1.08D-03 + Root I= 5 Norm= 3.80D-03 Max= 6.90D-04 + Root I= 6 Norm= 3.80D-03 Max= 7.32D-04 + Root I= 7 Norm= 1.12D-02 Max= 3.02D-03 + Root I= 8 Norm= 1.12D-02 Max= 3.08D-03 + Root I= 9 Norm= 2.21D-02 Max= 3.91D-03 + Root I= 10 Norm= 6.57D-02 Max= 1.10D-02 + Root I= 11 Norm= 6.29D-01 Max= 4.52D-01 + Root I= 12 Norm= 6.29D-01 Max= 4.79D-01 + Root I= 13 Norm= 7.90D-01 Max= 4.27D-01 + Root I= 14 Norm= 7.90D-01 Max= 3.42D-01 + New vectors created: 14 + + Right Eigenvector. + + Vector Nr. 53 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 54 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 55 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 56 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 57 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 58 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 59 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 60 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 61 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 62 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 63 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 64 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 65 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 66 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 66, NOld= 52, NNew= 14 + Right eigenvalues (eV) at iteration 5 + Root 1 = 8.752575977437 + Root 2 = 11.970323564347 + Root 3 = 13.814088966392 + Root 4 = 15.014338971939 + Root 5 = 16.748832950397 + Root 6 = 16.748832950397 + Root 7 = 19.229367887158 + Root 8 = 19.229367887158 + Root 9 = 20.383975779287 + Root 10 = 21.224564260470 + Right complex eigenvalues found among the MSek states: 4 + Norms of the Right Residuals + Root I= 1 Norm= 8.39D-04 Max= 1.02D-04 + Root I= 2 Norm= 3.03D-03 Max= 4.34D-04 + Root I= 3 Norm= 2.18D-03 Max= 3.72D-04 + Root I= 4 Norm= 1.04D-03 Max= 2.02D-04 + Root I= 5 Norm= 5.81D-04 Max= 9.19D-05 + Root I= 6 Norm= 5.81D-04 Max= 8.81D-05 + Root I= 7 Norm= 2.33D-03 Max= 3.85D-04 + Root I= 8 Norm= 2.33D-03 Max= 4.37D-04 + Root I= 9 Norm= 5.27D-03 Max= 9.02D-04 + Root I= 10 Norm= 1.48D-02 Max= 2.43D-03 + Root I= 11 Norm= 6.31D-01 Max= 4.95D-01 + Root I= 12 Norm= 6.31D-01 Max= 4.45D-01 + Root I= 13 Norm= 8.47D-01 Max= 4.32D-01 + Root I= 14 Norm= 8.47D-01 Max= 4.55D-01 + New vectors created: 14 + + Right Eigenvector. + + Vector Nr. 67 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 68 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 69 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 70 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 71 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 72 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 73 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 74 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 75 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 76 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 77 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 78 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 79 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 80 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 80, NOld= 66, NNew= 14 + Right eigenvalues (eV) at iteration 6 + Root 1 = 8.752542565161 + Root 2 = 11.970405042503 + Root 3 = 13.814021754949 + Root 4 = 15.014319679621 + Root 5 = 16.748782730348 + Root 6 = 16.748782730348 + Root 7 = 19.228872735869 + Root 8 = 19.228872735869 + Root 9 = 20.383457222580 + Root 10 = 21.222319045140 + Right complex eigenvalues found among the MSek states: 4 + Norms of the Right Residuals + Root I= 1 Norm= 1.33D-04 Max= 2.06D-05 + Root I= 2 Norm= 4.90D-04 Max= 7.36D-05 + Root I= 3 Norm= 3.31D-04 Max= 7.80D-05 + Root I= 4 Norm= 1.34D-04 Max= 1.93D-05 + Root I= 5 Norm= 7.55D-05 Max= 1.86D-05 + Root I= 6 Norm= 7.55D-05 Max= 1.93D-05 + Root I= 7 Norm= 3.68D-04 Max= 5.95D-05 + Root I= 8 Norm= 3.68D-04 Max= 6.33D-05 + Root I= 9 Norm= 1.03D-03 Max= 1.66D-04 + Root I= 10 Norm= 3.11D-03 Max= 4.73D-04 + Root I= 11 Norm= 6.21D-01 Max= 4.72D-01 + Root I= 12 Norm= 6.21D-01 Max= 4.41D-01 + Root I= 13 Norm= 7.45D-01 Max= 4.07D-01 + Root I= 14 Norm= 7.45D-01 Max= 3.68D-01 + New vectors created: 14 + + Right Eigenvector. + + Vector Nr. 81 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 82 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 83 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 84 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 85 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 86 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 87 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 88 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 89 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 90 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 91 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 92 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 93 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 94 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 94, NOld= 80, NNew= 14 + Right eigenvalues (eV) at iteration 7 + Root 1 = 8.752531026378 + Root 2 = 11.970440389060 + Root 3 = 13.814026730799 + Root 4 = 15.014313211906 + Root 5 = 16.748777243928 + Root 6 = 16.748777243928 + Root 7 = 19.228889298079 + Root 8 = 19.228889298079 + Root 9 = 20.383376094348 + Root 10 = 21.222362381775 + Right complex eigenvalues found among the MSek states: 2 + Norms of the Right Residuals + Root I= 1 Norm= 1.52D-05 Max= 2.01D-06 + Root I= 2 Norm= 9.33D-05 Max= 1.54D-05 + Root I= 3 Norm= 6.33D-05 Max= 1.35D-05 + Root I= 4 Norm= 1.53D-05 Max= 2.35D-06 + Root I= 5 Norm= 1.30D-05 Max= 3.00D-06 + Root I= 6 Norm= 1.30D-05 Max= 2.84D-06 + Root I= 7 Norm= 4.03D-05 Max= 8.82D-06 + Root I= 8 Norm= 4.03D-05 Max= 8.39D-06 + Root I= 9 Norm= 1.44D-04 Max= 2.45D-05 + Root I= 10 Norm= 8.99D-04 Max= 1.41D-04 + Root I= 11 Norm= 7.35D-01 Max= 4.06D-01 + Root I= 12 Norm= 7.35D-01 Max= 3.97D-01 + New vectors created: 12 + + Right Eigenvector. + + Vector Nr. 95 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 96 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 97 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 98 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 99 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 100 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 101 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 102 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 103 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 104 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 105 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 106 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 106, NOld= 94, NNew= 12 + Right eigenvalues (eV) at iteration 8 + Root 1 = 8.752530224991 + Root 2 = 11.970452819867 + Root 3 = 13.814031852023 + Root 4 = 15.014312450193 + Root 5 = 16.748776654989 + Root 6 = 16.748776655217 + Root 7 = 19.228885793604 + Root 8 = 19.228885793604 + Root 9 = 20.383367611802 + Root 10 = 21.222351707130 + Norms of the Right Residuals + Root I= 1 Norm= 2.08D-06 Max= 3.01D-07 + Root I= 2 Norm= 1.66D-05 Max= 3.22D-06 + Root I= 3 Norm= 1.22D-05 Max= 1.89D-06 + Root I= 4 Norm= 2.28D-06 Max= 3.95D-07 + Root I= 5 Norm= 1.72D-06 Max= 3.42D-07 + Root I= 6 Norm= 1.72D-06 Max= 3.00D-07 + Root I= 7 Norm= 4.46D-06 Max= 7.53D-07 + Root I= 8 Norm= 4.46D-06 Max= 7.74D-07 + Root I= 9 Norm= 2.79D-05 Max= 3.96D-06 + Root I= 10 Norm= 2.29D-04 Max= 2.91D-05 + New vectors created: 8 + + Right Eigenvector. + + Vector Nr. 107 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 108 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 109 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 110 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 111 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 112 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 113 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 114 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 114, NOld= 106, NNew= 8 + Right eigenvalues (eV) at iteration 9 + Root 1 = 8.752530201710 + Root 2 = 11.970453452765 + Root 3 = 13.814032644541 + Root 4 = 15.014312315298 + Root 5 = 16.748776522583 + Root 6 = 16.748776522963 + Root 7 = 19.228885711382 + Root 8 = 19.228885711382 + Root 9 = 20.383367364427 + Root 10 = 21.222342445480 + Norms of the Right Residuals + Root I= 1 Norm= 1.17D-06 Max= 2.17D-07 + Root I= 2 Norm= 1.99D-06 Max= 4.73D-07 + Root I= 3 Norm= 1.53D-06 Max= 2.52D-07 + Root I= 4 Norm= 1.64D-06 Max= 3.06D-07 + Root I= 5 Norm= 4.15D-07 Max= 7.71D-08 + Root I= 6 Norm= 4.34D-07 Max= 6.55D-08 + Root I= 7 Norm= 5.94D-07 Max= 1.11D-07 + Root I= 8 Norm= 5.99D-07 Max= 1.09D-07 + Root I= 9 Norm= 3.16D-06 Max= 4.58D-07 + Root I= 10 Norm= 4.39D-05 Max= 7.68D-06 + New vectors created: 5 + + Right Eigenvector. + + Vector Nr. 115 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 116 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 117 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 118 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 119 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 119, NOld= 114, NNew= 5 + Right eigenvalues (eV) at iteration 10 + Root 1 = 8.752530201710 + Root 2 = 11.970453451008 + Root 3 = 13.814032632382 + Root 4 = 15.014312315298 + Root 5 = 16.748776479723 + Root 6 = 16.748776484459 + Root 7 = 19.228885730652 + Root 8 = 19.228885730652 + Root 9 = 20.383367364427 + Root 10 = 21.222341548780 + Norms of the Right Residuals + Root I= 1 Norm= 1.17D-06 Max= 2.17D-07 + Root I= 2 Norm= 1.76D-06 Max= 3.56D-07 + Root I= 3 Norm= 1.44D-06 Max= 2.91D-07 + Root I= 4 Norm= 1.64D-06 Max= 3.06D-07 + Root I= 5 Norm= 1.44D-07 Max= 2.00D-08 + Root I= 6 Norm= 2.40D-07 Max= 3.42D-08 + Root I= 7 Norm= 2.18D-07 Max= 3.16D-08 + Root I= 8 Norm= 1.98D-07 Max= 3.72D-08 + Root I= 9 Norm= 3.16D-06 Max= 4.58D-07 + Root I= 10 Norm= 6.48D-06 Max= 1.13D-06 + New vectors created: 4 + + Right Eigenvector. + + Vector Nr. 120 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 121 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 122 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 123 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 123, NOld= 119, NNew= 4 + Right eigenvalues (eV) at iteration 11 + Root 1 = 8.752530201709 + Root 2 = 11.970453451008 + Root 3 = 13.814032632382 + Root 4 = 15.014312315298 + Root 5 = 16.748776476830 + Root 6 = 16.748776478833 + Root 7 = 19.228885735247 + Root 8 = 19.228885735247 + Root 9 = 20.383367364427 + Root 10 = 21.222341548780 + Norms of the Right Residuals + Root I= 1 Norm= 1.17D-06 Max= 2.17D-07 + Root I= 2 Norm= 1.76D-06 Max= 3.56D-07 + Root I= 3 Norm= 1.44D-06 Max= 2.91D-07 + Root I= 4 Norm= 1.64D-06 Max= 3.06D-07 + Root I= 5 Norm= 1.39D-07 Max= 2.01D-08 + Root I= 6 Norm= 1.63D-07 Max= 2.65D-08 + Root I= 7 Norm= 1.87D-07 Max= 2.64D-08 + Root I= 8 Norm= 1.44D-07 Max= 2.27D-08 + Root I= 9 Norm= 3.16D-06 Max= 4.58D-07 + Root I= 10 Norm= 6.48D-06 Max= 1.13D-06 + New vectors created: 3 + + Right Eigenvector. + + Vector Nr. 124 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 125 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 126 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 126, NOld= 123, NNew= 3 + Right eigenvalues (eV) at iteration 12 + Root 1 = 8.752530201710 + Root 2 = 11.970453451008 + Root 3 = 13.814032632382 + Root 4 = 15.014312315298 + Root 5 = 16.748776476838 + Root 6 = 16.748776476838 + Root 7 = 19.228885736312 + Root 8 = 19.228885736312 + Root 9 = 20.383367364427 + Root 10 = 21.222341548780 + Norms of the Right Residuals + Root I= 1 Norm= 1.17D-06 Max= 2.17D-07 + Root I= 2 Norm= 1.76D-06 Max= 3.56D-07 + Root I= 3 Norm= 1.44D-06 Max= 2.91D-07 + Root I= 4 Norm= 1.64D-06 Max= 3.06D-07 + Root I= 5 Norm= 1.63D-07 Max= 2.95D-08 + Root I= 6 Norm= 1.41D-07 Max= 2.20D-08 + Root I= 7 Norm= 1.11D-07 Max= 1.89D-08 + Root I= 8 Norm= 1.70D-07 Max= 2.85D-08 + Root I= 9 Norm= 3.16D-06 Max= 4.58D-07 + Root I= 10 Norm= 6.48D-06 Max= 1.13D-06 + New vectors created: 1 + + Right Eigenvector. + + Vector Nr. 127 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 127, NOld= 126, NNew= 1 + Right eigenvalues (eV) at iteration 13 + Root 1 = 8.752530201710 + Root 2 = 11.970453451008 + Root 3 = 13.814032632382 + Root 4 = 15.014312315298 + Root 5 = 16.748776476672 + Root 6 = 16.748776476969 + Root 7 = 19.228885736312 + Root 8 = 19.228885736312 + Root 9 = 20.383367364427 + Root 10 = 21.222341548780 + Norms of the Right Residuals + Root I= 1 Norm= 1.17D-06 Max= 2.17D-07 + Root I= 2 Norm= 1.76D-06 Max= 3.56D-07 + Root I= 3 Norm= 1.44D-06 Max= 2.91D-07 + Root I= 4 Norm= 1.64D-06 Max= 3.06D-07 + Root I= 5 Norm= 1.44D-07 Max= 2.18D-08 + Root I= 6 Norm= 1.49D-07 Max= 1.98D-08 + Root I= 7 Norm= 1.91D-07 Max= 2.87D-08 + Root I= 8 Norm= 2.54D-07 Max= 4.39D-08 + Root I= 9 Norm= 3.16D-06 Max= 4.58D-07 + Root I= 10 Norm= 6.48D-06 Max= 1.13D-06 + New vectors created: 3 + + Right Eigenvector. + + Vector Nr. 128 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 129 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 130 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 130, NOld= 127, NNew= 3 + Right eigenvalues (eV) at iteration 14 + Root 1 = 8.752530201710 + Root 2 = 11.970453451008 + Root 3 = 13.814032632382 + Root 4 = 15.014312315298 + Root 5 = 16.748776476622 + Root 6 = 16.748776476681 + Root 7 = 19.228885736272 + Root 8 = 19.228885736272 + Root 9 = 20.383367364427 + Root 10 = 21.222341548780 + Norms of the Right Residuals + Root I= 1 Norm= 1.17D-06 Max= 2.17D-07 + Root I= 2 Norm= 1.76D-06 Max= 3.56D-07 + Root I= 3 Norm= 1.44D-06 Max= 2.91D-07 + Root I= 4 Norm= 1.64D-06 Max= 3.06D-07 + Root I= 5 Norm= 1.40D-07 Max= 2.18D-08 + Root I= 6 Norm= 1.55D-07 Max= 2.72D-08 + Root I= 7 Norm= 1.21D-07 Max= 2.14D-08 + Root I= 8 Norm= 5.56D-08 Max= 7.39D-09 + Root I= 9 Norm= 3.16D-06 Max= 4.58D-07 + Root I= 10 Norm= 6.48D-06 Max= 1.13D-06 + New vectors created: 0 + Final Eigenvalues for Irrep 1: + Root Hartree eV nm + 1 0.321649580432 8.752530201710 141.655252463771 + 2 0.439906089024 11.970453451008 103.575180380118 + 3 0.507656380256 13.814032632382 89.752348819102 + 4 0.551765848892 15.014312315298 82.577333505757 + 5 0.615506236746 16.748776476622 74.025817775439 + 6 0.615506236748 16.748776476681 74.025817775177 + 7 0.706648578950 19.228885736272 64.478092616737 + 8 0.706648578950 19.228885736272 64.478092616737 + 9 0.749074999968 20.383367364427 60.826155622538 + 10 0.779906735269 21.222341548780 58.421539987480 + + ============================================== + + EOM-CCSD transition properties + + ============================================== + + Excitation energies and oscillator strengths: + + ---------------------------------------------- + Excited State 1: Singlet-A 8.7525 eV 141.66 nm f=? + Right Eigenvector + Alpha Singles Amplitudes + I SymI A SymA Value + 1 1 2 1 -0.691184 + Beta Singles Amplitudes + I SymI A SymA Value + 1 1 2 1 -0.691184 + Alpha-Beta Doubles Amplitudes + I SymI J SymJ A SymA B SymB Value + 1 1 1 1 2 1 7 1 0.110424 + 1 1 1 1 7 1 2 1 0.110424 + + ---------------------------------------------- + Excited State 2: Singlet-A 11.9705 eV 103.58 nm f=? + Right Eigenvector + Alpha Singles Amplitudes + I SymI A SymA Value + 1 1 3 1 -0.325529 + 1 1 7 1 -0.155626 + Beta Singles Amplitudes + I SymI A SymA Value + 1 1 3 1 -0.325529 + 1 1 7 1 -0.155626 + Alpha-Beta Doubles Amplitudes + I SymI J SymJ A SymA B SymB Value + 1 1 1 1 2 1 2 1 0.767605 + 1 1 1 1 2 1 4 1 -0.242033 + 1 1 1 1 4 1 2 1 -0.242033 + + ---------------------------------------------- + Excited State 3: Singlet-A 13.8140 eV 89.75 nm f=? + Right Eigenvector + Alpha Singles Amplitudes + I SymI A SymA Value + 1 1 3 1 -0.585660 + Beta Singles Amplitudes + I SymI A SymA Value + 1 1 3 1 -0.585660 + Alpha-Beta Doubles Amplitudes + I SymI J SymJ A SymA B SymB Value + 1 1 1 1 2 1 2 1 -0.512213 + 1 1 1 1 4 1 4 1 0.114329 + + ---------------------------------------------- + Excited State 4: Singlet-A 15.0143 eV 82.58 nm f=? + Right Eigenvector + Alpha Singles Amplitudes + I SymI A SymA Value + 1 1 4 1 -0.619804 + Beta Singles Amplitudes + I SymI A SymA Value + 1 1 4 1 -0.619804 + Alpha-Beta Doubles Amplitudes + I SymI J SymJ A SymA B SymB Value + 1 1 1 1 2 1 3 1 -0.309114 + 1 1 1 1 3 1 2 1 -0.309114 + + ---------------------------------------------- + Excited State 5: Singlet-A 16.7488 eV 74.03 nm f=? + Right Eigenvector + Alpha Singles Amplitudes + I SymI A SymA Value + 1 1 5 1 -0.333760 + 1 1 6 1 -0.597804 + Beta Singles Amplitudes + I SymI A SymA Value + 1 1 5 1 -0.333760 + 1 1 6 1 -0.597804 + Alpha-Beta Doubles Amplitudes + I SymI J SymJ A SymA B SymB Value + 1 1 1 1 2 1 8 1 0.112908 + 1 1 1 1 8 1 2 1 0.112908 + + ---------------------------------------------- + Excited State 6: Singlet-A 16.7488 eV 74.03 nm f=? + Right Eigenvector + Alpha Singles Amplitudes + I SymI A SymA Value + 1 1 5 1 0.422048 + 1 1 6 1 -0.539111 + Beta Singles Amplitudes + I SymI A SymA Value + 1 1 5 1 0.422048 + 1 1 6 1 -0.539111 + Alpha-Beta Doubles Amplitudes + I SymI J SymJ A SymA B SymB Value + 1 1 1 1 2 1 8 1 0.120407 + 1 1 1 1 8 1 2 1 0.120407 + + ---------------------------------------------- + Excited State 7: Singlet-A 19.2289 eV 64.48 nm f=? + Right Eigenvector + Alpha Singles Amplitudes + I SymI A SymA Value + 1 1 8 1 0.481005 + Beta Singles Amplitudes + I SymI A SymA Value + 1 1 8 1 0.481005 + Alpha-Beta Doubles Amplitudes + I SymI J SymJ A SymA B SymB Value + 1 1 1 1 2 1 6 1 -0.480850 + 1 1 1 1 4 1 6 1 0.165841 + 1 1 1 1 6 1 2 1 -0.480850 + 1 1 1 1 6 1 4 1 0.165841 + + ---------------------------------------------- + Excited State 8: Singlet-A 19.2289 eV 64.48 nm f=? + Right Eigenvector + Alpha Singles Amplitudes + I SymI A SymA Value + 1 1 8 1 0.194860 + 1 1 9 1 -0.439777 + Beta Singles Amplitudes + I SymI A SymA Value + 1 1 8 1 0.194860 + 1 1 9 1 -0.439777 + Alpha-Beta Doubles Amplitudes + I SymI J SymJ A SymA B SymB Value + 1 1 1 1 2 1 5 1 0.463912 + 1 1 1 1 2 1 6 1 -0.139087 + 1 1 1 1 4 1 5 1 -0.160000 + 1 1 1 1 5 1 2 1 0.463912 + 1 1 1 1 5 1 4 1 -0.160000 + 1 1 1 1 6 1 2 1 -0.139087 + + ---------------------------------------------- + Excited State 9: Singlet-A 20.3834 eV 60.83 nm f=? + Right Eigenvector + Alpha Singles Amplitudes + I SymI A SymA Value + 1 1 4 1 0.310992 + Beta Singles Amplitudes + I SymI A SymA Value + 1 1 4 1 0.310992 + Alpha-Beta Doubles Amplitudes + I SymI J SymJ A SymA B SymB Value + 1 1 1 1 2 1 3 1 -0.559839 + 1 1 1 1 3 1 2 1 -0.559839 + 1 1 1 1 3 1 4 1 0.249172 + 1 1 1 1 4 1 3 1 0.249172 + + ---------------------------------------------- + Excited State 10: Singlet-A 21.2223 eV 58.42 nm f=? + Right Eigenvector + Alpha Singles Amplitudes + I SymI A SymA Value + 1 1 7 1 0.603379 + Beta Singles Amplitudes + I SymI A SymA Value + 1 1 7 1 0.603379 + Alpha-Beta Doubles Amplitudes + I SymI J SymJ A SymA B SymB Value + 1 1 1 1 2 1 2 1 0.322316 + 1 1 1 1 2 1 4 1 0.183627 + 1 1 1 1 4 1 2 1 0.183627 + 1 1 1 1 4 1 4 1 -0.213216 + Total Energy, E(EOM-CCSD) = -0.287669862211 + SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=2 NState= 10 LETran= 350. + Discarding MO integrals. + Leave Link 913 at Fri Dec 4 12:34:59 2020, MaxMem= 33554432 cpu: 8.8 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l108.exe) + Variable Step Value + -------- ---- ----------- + 1 21 2.929076 + Leave Link 108 at Fri Dec 4 12:34:59 2020, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe) + --------------------------------------------------------------------------------------------------- + Z-MATRIX (ANGSTROMS AND DEGREES) + CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J + --------------------------------------------------------------------------------------------------- + 1 1 H + 2 2 H 1 1.550000( 1) + --------------------------------------------------------------------------------------------------- + Z-Matrix orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 0.000000 0.000000 1.550000 + --------------------------------------------------------------------- + Symmetry turned off by external request. + Stoichiometry H2 + Framework group D*H[C*(H.H)] + Deg. of freedom 1 + Full point group D*H NOp 8 + Rotational constants (GHZ): 0.0000000 417.4444123 417.4444123 + Leave Link 202 at Fri Dec 4 12:35:00 2020, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) + Standard basis: CC-pVQZ (6D, 10F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + 70 basis functions, 74 primitive gaussians, 70 cartesian basis functions + 1 alpha electrons 1 beta electrons + nuclear repulsion energy 0.3414046507 Hartrees. + IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 + IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 + NAtoms= 2 NActive= 2 NUniq= 2 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 1 integral format. + Two-electron integral symmetry is turned off. + Leave Link 301 at Fri Dec 4 12:35:00 2020, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + NBasis= 70 RedAO= T EigKep= 9.89D-04 NBF= 70 + NBsUse= 70 1.00D-06 EigRej= -1.00D+00 NBFU= 70 + Leave Link 302 at Fri Dec 4 12:35:00 2020, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l308.exe) + Leave Link 308 at Fri Dec 4 12:35:00 2020, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Fri Dec 4 12:35:01 2020, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) + Initial guess from the checkpoint file: "./Gau-33080.chk" + B after Tr= 0.000000 0.000000 0.047243 + Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. + Guess basis will be translated and rotated to current coordinates. + JPrj=2 DoOrth=T DoCkMO=T. + Generating alternative initial guess. + ExpMin= 8.99D-02 ExpMax= 8.26D+01 ExpMxC= 8.26D+01 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 + Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Harris En= -1.06577679474493 + Leave Link 401 at Fri Dec 4 12:35:01 2020, MaxMem= 33554432 cpu: 0.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe) + Closed shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + Two-electron integral symmetry not used. + Keep R1 ints in memory in canonical form, NReq=5071905. + IVT= 34094 IEndB= 34094 NGot= 33554432 MDV= 30431484 + LenX= 30431484 LenY= 30426143 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 2485 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + + Cycle 1 Pass 1 IDiag 1: + E=-0.995700754495897 + DIIS: error= 2.69D-03 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin=-0.995700754495897 IErMin= 1 ErrMin= 2.69D-03 + ErrMax= 2.69D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.33D-05 BMatP= 4.33D-05 + IDIUse=3 WtCom= 9.73D-01 WtEn= 2.69D-02 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 1.762 Goal= None Shift= 0.000 + GapD= 1.762 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. + RMSDP=7.28D-05 MaxDP=1.58D-03 OVMax= 5.12D-03 + + Cycle 2 Pass 1 IDiag 1: + E=-0.995762407395112 Delta-E= -0.000061652899 Rises=F Damp=F + DIIS: error= 4.16D-04 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin=-0.995762407395112 IErMin= 2 ErrMin= 4.16D-04 + ErrMax= 4.16D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.38D-07 BMatP= 4.33D-05 + IDIUse=3 WtCom= 9.96D-01 WtEn= 4.16D-03 + Coeff-Com: -0.136D+00 0.114D+01 + Coeff-En: 0.000D+00 0.100D+01 + Coeff: -0.135D+00 0.114D+01 + Gap= 0.454 Goal= None Shift= 0.000 + RMSDP=2.52D-05 MaxDP=5.73D-04 DE=-6.17D-05 OVMax= 1.27D-03 + + Cycle 3 Pass 1 IDiag 1: + E=-0.995764944261449 Delta-E= -0.000002536866 Rises=F Damp=F + DIIS: error= 3.22D-05 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin=-0.995764944261449 IErMin= 3 ErrMin= 3.22D-05 + ErrMax= 3.22D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.49D-08 BMatP= 9.38D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.246D-01-0.249D+00 0.122D+01 + Coeff: 0.246D-01-0.249D+00 0.122D+01 + Gap= 0.454 Goal= None Shift= 0.000 + RMSDP=5.92D-06 MaxDP=1.58D-04 DE=-2.54D-06 OVMax= 2.02D-04 + + Cycle 4 Pass 1 IDiag 1: + E=-0.995764994386645 Delta-E= -0.000000050125 Rises=F Damp=F + DIIS: error= 3.16D-06 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin=-0.995764994386645 IErMin= 4 ErrMin= 3.16D-06 + ErrMax= 3.16D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.13D-10 BMatP= 1.49D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.299D-02 0.337D-01-0.217D+00 0.119D+01 + Coeff: -0.299D-02 0.337D-01-0.217D+00 0.119D+01 + Gap= 0.454 Goal= None Shift= 0.000 + RMSDP=6.93D-07 MaxDP=1.97D-05 DE=-5.01D-08 OVMax= 1.55D-05 + + Cycle 5 Pass 1 IDiag 1: + E=-0.995764994696601 Delta-E= -0.000000000310 Rises=F Damp=F + DIIS: error= 1.44D-07 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin=-0.995764994696601 IErMin= 5 ErrMin= 1.44D-07 + ErrMax= 1.44D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.10D-13 BMatP= 1.13D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.238D-03-0.284D-02 0.198D-01-0.138D+00 0.112D+01 + Coeff: 0.238D-03-0.284D-02 0.198D-01-0.138D+00 0.112D+01 + Gap= 0.454 Goal= None Shift= 0.000 + RMSDP=3.15D-08 MaxDP=8.67D-07 DE=-3.10D-10 OVMax= 5.20D-07 + + Cycle 6 Pass 1 IDiag 1: + E=-0.995764994697043 Delta-E= 0.000000000000 Rises=F Damp=F + DIIS: error= 7.35D-09 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin=-0.995764994697043 IErMin= 6 ErrMin= 7.35D-09 + ErrMax= 7.35D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.43D-16 BMatP= 2.10D-13 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.206D-04 0.249D-03-0.178D-02 0.134D-01-0.133D+00 0.112D+01 + Coeff: -0.206D-04 0.249D-03-0.178D-02 0.134D-01-0.133D+00 0.112D+01 + Gap= 0.454 Goal= None Shift= 0.000 + RMSDP=1.21D-09 MaxDP=1.73D-08 DE=-4.43D-13 OVMax= 2.80D-08 + + SCF Done: E(RHF) = -0.995764994697 A.U. after 6 cycles + NFock= 6 Conv=0.12D-08 -V/T= 2.3818 + KE= 7.206136187045D-01 PE=-2.526383774113D+00 EE= 4.686005100086D-01 + Leave Link 502 at Fri Dec 4 12:35:02 2020, MaxMem= 33554432 cpu: 0.3 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) + Range of M.O.s used for correlation: 1 70 + NBasis= 70 NAE= 1 NBE= 1 NFC= 0 NFV= 0 + NROrb= 70 NOA= 1 NOB= 1 NVA= 69 NVB= 69 + + **** Warning!!: The largest alpha MO coefficient is 0.12754181D+02 + + Leave Link 801 at Fri Dec 4 12:35:02 2020, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l914.exe) + RHF ground state + Change in basis so generating new CIS guesses. + MDV= 33554432 DFT=F DoStab=F Mixed=F DoRPA=F DoScal=F NonHer=F + Keep R1, R2, and R3 ints in memory in canonical form, NReq=11207707. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 2485 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Making orbital integer symmetry assigments: + 40 initial guesses have been made. + Convergence on wavefunction: 0.001000000000000 + Davidson Disk Diagonalization: ConvIn= 1.00D-03 SkipCon=T Conv= 1.00D-03. + Max sub-space: 200 roots to seek: 40 dimension of matrix: 138 + Iteration 1 Dimension 40 NMult 0 NNew 40 + CISAX will form 40 AO SS matrices at one time. + NMat= 40 NSing= 40 JSym2X= 0. + New state 4 was old state 5 + New state 5 was old state 4 + Excitation Energies [eV] at current iteration: + Root 1 : 8.015734017275165 + Root 2 : 12.905849662372960 + Root 3 : 15.023404668408020 + Root 4 : 16.253784371006120 + Root 5 : 16.253784371006130 + Root 6 : 19.888007215881660 + Root 7 : 21.282381258137110 + Root 8 : 21.282381258137110 + Root 9 : 29.094536450871770 + Root 10 : 35.180971785187860 + Root 11 : 36.531940015531210 + Root 12 : 47.141209389146270 + Root 13 : 49.849356414420190 + Root 14 : 49.849356414420410 + Root 15 : 54.548169318044570 + Root 16 : 54.548169318044660 + Root 17 : 54.831056984125900 + Root 18 : 54.831056984126040 + Root 19 : 55.248842278811490 + Root 20 : 55.248842278811660 + Root 21 : 61.199935501715280 + Root 22 : 61.199935501715590 + Root 23 : 63.185901691599720 + Root 24 : 69.210587159479350 + Root 25 : 73.698548215189020 + Root 26 : 73.698548215189050 + Root 27 : 84.206037264766880 + Root 28 : 85.503292360708130 + Root 29 : 98.239800825741000 + Root 30 : 120.307294355518600 + Root 31 : 120.307294355519400 + Root 32 : 123.715799129858100 + Root 33 : 123.715799129860600 + Root 34 : 125.418316689160800 + Root 35 : 131.790771888676700 + Root 36 : 154.648830367778700 + Root 37 : 154.648830367778700 + Root 38 : 158.684052590423300 + Root 39 : 159.437387984078800 + Root 40 : 159.437387984079100 + Iteration 2 Dimension 63 NMult 40 NNew 23 + CISAX will form 23 AO SS matrices at one time. + NMat= 23 NSing= 23 JSym2X= 0. + Root 1 has converged. + Root 2 has converged. + Root 3 has converged. + New state 4 was old state 5 + Root 4 not converged, maximum delta is 0.201736389657183 + New state 5 was old state 4 + Root 5 not converged, maximum delta is 0.201736389657183 + Root 6 has converged. + New state 7 was old state 8 + Root 7 not converged, maximum delta is 0.152234896927718 + New state 8 was old state 7 + Root 8 not converged, maximum delta is 0.152234896927718 + Root 9 has converged. + Root 10 has converged. + Excitation Energies [eV] at current iteration: + Root 1 : 8.015688648824378 Change is -0.000045368450787 + Root 2 : 12.905812753096440 Change is -0.000036909276520 + Root 3 : 15.023318539379200 Change is -0.000086129028826 + Root 4 : 16.253773204977500 Change is -0.000011166028634 + Root 5 : 16.253773204977590 Change is -0.000011166028531 + Root 6 : 19.887984293085870 Change is -0.000022922795790 + Root 7 : 21.282367871332670 Change is -0.000013386804439 + Root 8 : 21.282367871332720 Change is -0.000013386804388 + Root 9 : 29.094500909123410 Change is -0.000035541748355 + Root 10 : 35.180842288164980 Change is -0.000129497022884 + Root 11 : 36.531817515890360 Change is -0.000122499640854 + Root 12 : 47.141044212690970 Change is -0.000165176455294 + Root 13 : 49.849170809751000 Change is -0.000185604669406 + Root 14 : 49.849170809751140 Change is -0.000185604669055 + Root 15 : 54.548063056370720 Change is -0.000106261673854 + Root 16 : 54.548063056370810 Change is -0.000106261673854 + Root 17 : 54.830960486877640 Change is -0.000096497248409 + Root 18 : 54.830960486877830 Change is -0.000096497248071 + Root 19 : 55.248678657965660 Change is -0.000163620845834 + Root 20 : 55.248678657965720 Change is -0.000163620845943 + Root 21 : 61.199674988230900 Change is -0.000260513484384 + Root 22 : 61.199674988231020 Change is -0.000260513484566 + Root 23 : 63.185797761932950 Change is -0.000103929666777 + Root 24 : 69.210459198786410 Change is -0.000127960692929 + Root 25 : 73.698253057180710 Change is -0.000295158008338 + Root 26 : 73.698253057180740 Change is -0.000295158008290 + Root 27 : 84.205221125722290 Change is -0.000816139044582 + Root 28 : 85.502630301600600 Change is -0.000662059107525 + Root 29 : 98.239270060503540 Change is -0.000530765237447 + Root 30 : 120.306662657404000 Change is -0.000631698114525 + Root 31 : 120.306662657404800 Change is -0.000631698114573 + Root 32 : 123.715168090617200 Change is -0.000631039240851 + Root 33 : 123.715168090619600 Change is -0.000631039240972 + Root 34 : 125.417660027070900 Change is -0.000656662089926 + Root 35 : 131.790188989254800 Change is -0.000582899421939 + Root 36 : 154.648791353892700 Change is -0.000039013886009 + Root 37 : 154.648791353892700 Change is -0.000039013885913 + Root 38 : 158.683945363118700 Change is -0.000107227304632 + Root 39 : 159.437382577174400 Change is -0.000005406904378 + Root 40 : 159.437382577174600 Change is -0.000005406904523 + Convergence achieved on expansion vectors. + *********************************************************************** + Excited states from singles matrix: + *********************************************************************** + + 1PDM for each excited state written to RWF 633 + Ground to excited state transition densities written to RWF 633 + Ground to excited state transition electric dipole moments (Au): + state X Y Z Dip. S. Osc. + 1 0.0000 0.0000 2.2316 4.9801 0.9780 + 2 0.0000 0.0000 0.0000 0.0000 0.0000 + 3 0.0000 0.0000 -0.3806 0.1449 0.0533 + 4 1.1898 0.8120 0.0000 2.0749 0.8262 + 5 0.8120 -1.1898 0.0000 2.0749 0.8262 + 6 0.0000 0.0000 0.0000 0.0000 0.0000 + 7 0.0000 0.0000 0.0000 0.0000 0.0000 + 8 0.0000 0.0000 0.0000 0.0000 0.0000 + 9 0.0000 0.0000 0.1820 0.0331 0.0236 + 10 0.0000 0.0000 0.0000 0.0000 0.0000 + Ground to excited state transition velocity dipole moments (Au): + state X Y Z Dip. S. Osc. + 1 0.0000 0.0000 -0.4046 0.1637 0.3706 + 2 0.0000 0.0000 0.0000 0.0000 0.0000 + 3 0.0000 0.0000 0.0479 0.0023 0.0028 + 4 -0.5278 -0.3602 0.0000 0.4084 0.4558 + 5 -0.3602 0.5278 0.0000 0.4084 0.4558 + 6 0.0000 0.0000 0.0000 0.0000 0.0000 + 7 0.0000 0.0000 0.0000 0.0000 0.0000 + 8 0.0000 0.0000 0.0000 0.0000 0.0000 + 9 0.0000 0.0000 -0.2227 0.0496 0.0309 + 10 0.0000 0.0000 0.0000 0.0000 0.0000 + Ground to excited state transition magnetic dipole moments (Au): + state X Y Z + 1 0.0000 0.0000 0.0000 + 2 0.0000 0.0000 0.0000 + 3 0.0000 0.0000 0.0000 + 4 0.5276 -0.7730 0.0000 + 5 -0.7730 -0.5276 0.0000 + 6 0.0000 0.0000 0.0000 + 7 -0.4886 0.3155 0.0000 + 8 0.3155 0.4886 0.0000 + 9 0.0000 0.0000 0.0000 + 10 0.0000 0.0000 0.0000 + Ground to excited state transition velocity quadrupole moments (Au): + state XX YY ZZ XY XZ YZ + 1 0.0000 0.0000 -1.1852 0.0000 0.0000 0.0000 + 2 -0.8667 -0.8667 -0.7174 0.0000 0.0000 0.0000 + 3 0.0000 0.0000 0.1404 0.0000 0.0000 0.0000 + 4 0.0000 0.0000 0.0000 0.0000 -0.7730 -0.5276 + 5 0.0000 0.0000 0.0000 0.0000 -0.5276 0.7730 + 6 -0.3181 -0.3181 2.0047 0.0000 0.0000 0.0000 + 7 0.0000 0.0000 0.0000 0.0000 0.7355 1.1392 + 8 0.0000 0.0000 0.0000 0.0000 1.1392 -0.7355 + 9 0.0000 0.0000 -0.6524 0.0000 0.0000 0.0000 + 10 0.3411 0.3411 0.0686 0.0000 0.0000 0.0000 + <0|del|b> * + <0|del|b> * + Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss) + state XX YY ZZ R(velocity) E-M Angle + 1 0.0000 0.0000 0.0000 0.0000 90.00 + 2 0.0000 0.0000 0.0000 0.0000 90.00 + 3 0.0000 0.0000 0.0000 0.0000 90.00 + 4 0.0000 0.0000 0.0000 0.0000 90.00 + 5 0.0000 0.0000 0.0000 0.0000 90.00 + 6 0.0000 0.0000 0.0000 0.0000 90.00 + 7 0.0000 0.0000 0.0000 0.0000 90.00 + 8 0.0000 0.0000 0.0000 0.0000 90.00 + 9 0.0000 0.0000 0.0000 0.0000 90.00 + 10 0.0000 0.0000 0.0000 0.0000 90.00 + 1/2[<0|r|b>* + (<0|rxdel|b>*)*] + Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss) + state XX YY ZZ R(length) + 1 0.0000 0.0000 0.0000 0.0000 + 2 0.0000 0.0000 0.0000 0.0000 + 3 0.0000 0.0000 0.0000 0.0000 + 4 -443.8788 443.8788 0.0000 0.0000 + 5 443.8788 -443.8788 0.0000 0.0000 + 6 0.0000 0.0000 0.0000 0.0000 + 7 0.0000 0.0000 0.0000 0.0000 + 8 0.0000 0.0000 0.0000 0.0000 + 9 0.0000 0.0000 0.0000 0.0000 + 10 0.0000 0.0000 0.0000 0.0000 + 1/2[<0|del|b>* + (<0|r|b>*)*] (Au) + state X Y Z Dip. S. Osc.(frdel) + 1 0.0000 0.0000 -0.9030 0.9030 0.6020 + 2 0.0000 0.0000 0.0000 0.0000 0.0000 + 3 0.0000 0.0000 -0.0182 0.0182 0.0122 + 4 -0.6280 -0.2925 0.0000 0.9205 0.6137 + 5 -0.2925 -0.6280 0.0000 0.9205 0.6137 + 6 0.0000 0.0000 0.0000 0.0000 0.0000 + 7 0.0000 0.0000 0.0000 0.0000 0.0000 + 8 0.0000 0.0000 0.0000 0.0000 0.0000 + 9 0.0000 0.0000 -0.0405 0.0405 0.0270 + 10 0.0000 0.0000 0.0000 0.0000 0.0000 + + Excitation energies and oscillator strengths: + + Excited state symmetry could not be determined. + Excited State 1: Singlet-?Sym 8.0157 eV 154.68 nm f=0.9780 =0.000 + 1 -> 2 0.70472 + + Excited state symmetry could not be determined. + Excited State 2: Singlet-?Sym 12.9058 eV 96.07 nm f=0.0000 =0.000 + 1 -> 3 0.70689 + + Excited state symmetry could not be determined. + Excited State 3: Singlet-?Sym 15.0233 eV 82.53 nm f=0.0533 =0.000 + 1 -> 4 0.70455 + + Excited state symmetry could not be determined. + Excited State 4: Singlet-?Sym 16.2538 eV 76.28 nm f=0.8262 =0.000 + 1 -> 5 0.65197 + 1 -> 6 0.27357 + + Excited state symmetry could not be determined. + Excited State 5: Singlet-?Sym 16.2538 eV 76.28 nm f=0.8262 =0.000 + 1 -> 5 0.27357 + 1 -> 6 -0.65197 + + Excited state symmetry could not be determined. + Excited State 6: Singlet-?Sym 19.8880 eV 62.34 nm f=0.0000 =0.000 + 1 -> 7 0.70609 + + Excited state symmetry could not be determined. + Excited State 7: Singlet-?Sym 21.2824 eV 58.26 nm f=0.0000 =0.000 + 1 -> 8 0.65939 + 1 -> 9 0.25474 + + Excited state symmetry could not be determined. + Excited State 8: Singlet-?Sym 21.2824 eV 58.26 nm f=0.0000 =0.000 + 1 -> 8 -0.25474 + 1 -> 9 0.65939 + + Excited state symmetry could not be determined. + Excited State 9: Singlet-?Sym 29.0945 eV 42.61 nm f=0.0236 =0.000 + 1 -> 10 0.70543 + + Excited state symmetry could not be determined. + Excited State 10: Singlet-?Sym 35.1808 eV 35.24 nm f=0.0000 =0.000 + 1 -> 11 0.70589 + This state for optimization and/or second-order correction. + Total Energy, E(CIS) = 0.297107226302 + Copying the excited state density for this state as the 1-particle RhoCI density. + SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 10 LETran= 190. + Leave Link 914 at Fri Dec 4 12:35:05 2020, MaxMem= 33554432 cpu: 0.7 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) + Windowed orbitals will be sorted by symmetry type. + Range of M.O.s used for correlation: 1 70 + NBasis= 70 NAE= 1 NBE= 1 NFC= 0 NFV= 0 + NROrb= 70 NOA= 1 NOB= 1 NVA= 69 NVB= 69 + + **** Warning!!: The largest alpha MO coefficient is 0.12754181D+02 + + Leave Link 801 at Fri Dec 4 12:35:05 2020, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe) + Closed-shell transformation, MDV= 33554432 ITran=4 ISComp=1. + Semi-Direct transformation. + ModeAB= 2 MOrb= 1 LenV= 33275809 + LASXX= 166635 LTotXX= 166635 LenRXX= 166635 + LTotAB= 173881 MaxLAS= 173950 LenRXY= 173950 + NonZer= 333270 LenScr= 917504 LnRSAI= 0 + LnScr1= 0 LExtra= 0 Total= 1258089 + MaxDsk= -1 SrtSym= F ITran= 4 + DoSDTr: NPSUse= 1 + JobTyp=0 Pass 1: I= 1 to 1. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Complete sort for second half transformation. + Second half transformation complete. + Spin components of T(2) and E(2): + alpha-alpha T2 = 0.0000000000D+00 E2= 0.0000000000D+00 + alpha-beta T2 = 0.2967398137D-01 E2= -0.4211570231D-01 + beta-beta T2 = 0.0000000000D+00 E2= 0.0000000000D+00 + ANorm= 0.1014728526D+01 + E2 = -0.4211570231D-01 EUMP2 = -0.10378806970059D+01 + Leave Link 804 at Fri Dec 4 12:35:05 2020, MaxMem= 33554432 cpu: 0.3 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe) + CIDS: MDV= 33554432. + IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0 + Using DD3R+UMP44R for 1st iteration, S=T. + Using DD4RQ for 2nd and later iterations. + Keep R2 and R3 ints in memory in canonical form, NReq=8119048. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 2485 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Coupled Cluster theory with single and double substitutions + =========================================================== + Iterations= 50 Convergence= 0.100D-07 + Iteration Nr. 1 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + MP4(R+Q)= 0.12497406D-02 + Maximum subspace dimension= 5 + Norm of the A-vectors is 7.4164736D-02 conv= 1.00D-06. + RLE energy= -0.0552843304 + E3= -0.11305096D-01 EUMP3= -0.10491857929D+01 + E4(DQ)= -0.53100839D-02 UMP4(DQ)= -0.10544958769D+01 + E4(SDQ)= -0.61446880D-02 UMP4(SDQ)= -0.10553304809D+01 + VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: + DE(Corr)= -0.52147604E-01 E(Corr)= -1.0479125988 + NORM(A)= 0.10329385D+01 + Iteration Nr. 2 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Norm of the A-vectors is 3.4485749D-02 conv= 1.00D-06. + RLE energy= -0.0651687713 + DE(Corr)= -0.60083830E-01 E(CORR)= -1.0558488250 Delta=-7.94D-03 + NORM(A)= 0.10513114D+01 + Iteration Nr. 3 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Norm of the A-vectors is 5.3296487D-03 conv= 1.00D-06. + RLE energy= -0.0651677698 + DE(Corr)= -0.64858908E-01 E(CORR)= -1.0606239029 Delta=-4.78D-03 + NORM(A)= 0.10528015D+01 + Iteration Nr. 4 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Norm of the A-vectors is 1.2138836D-03 conv= 1.00D-06. + RLE energy= -0.0654438172 + DE(Corr)= -0.65290349E-01 E(CORR)= -1.0610553441 Delta=-4.31D-04 + NORM(A)= 0.10534846D+01 + Iteration Nr. 5 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Norm of the A-vectors is 1.5136161D-04 conv= 1.00D-06. + RLE energy= -0.0654110031 + DE(Corr)= -0.65426427E-01 E(CORR)= -1.0611914213 Delta=-1.36D-04 + NORM(A)= 0.10534269D+01 + Iteration Nr. 6 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Norm of the A-vectors is 2.5285185D-05 conv= 1.00D-06. + RLE energy= -0.0654124353 + DE(Corr)= -0.65411954E-01 E(CORR)= -1.0611769484 Delta= 1.45D-05 + NORM(A)= 0.10534319D+01 + Iteration Nr. 7 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Norm of the A-vectors is 5.3130674D-06 conv= 1.00D-06. + RLE energy= -0.0654130225 + DE(Corr)= -0.65412698E-01 E(CORR)= -1.0611776926 Delta=-7.44D-07 + NORM(A)= 0.10534332D+01 + Iteration Nr. 8 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Norm of the A-vectors is 1.2626615D-06 conv= 1.00D-06. + RLE energy= -0.0654128474 + DE(Corr)= -0.65412922E-01 E(CORR)= -1.0611779170 Delta=-2.24D-07 + NORM(A)= 0.10534329D+01 + Iteration Nr. 9 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Norm of the A-vectors is 1.6533030D-07 conv= 1.00D-06. + RLE energy= -0.0654128552 + DE(Corr)= -0.65412852E-01 E(CORR)= -1.0611778470 Delta= 6.99D-08 + NORM(A)= 0.10534330D+01 + Iteration Nr. 10 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Norm of the A-vectors is 2.8048550D-08 conv= 1.00D-06. + RLE energy= -0.0654128575 + DE(Corr)= -0.65412856E-01 E(CORR)= -1.0611778510 Delta=-4.00D-09 + NORM(A)= 0.10534330D+01 + CI/CC converged in 10 iterations to DelEn=-4.00D-09 Conv= 1.00D-08 ErrA1= 2.80D-08 Conv= 1.00D-06 + Dominant configurations: + *********************** + Spin Case I J A B Value + ABAB 1 1 2 2 -0.256290D+00 + ABAB 1 1 2 4 0.116139D+00 + ABAB 1 1 4 2 0.116139D+00 + Largest amplitude= 2.56D-01 + + Z-AMPLITUDE ITERATIONS + + + ====================================== + + EOM-CCSD + + ====================================== + + Processing Closed Shell Singlets + + ***************************************************** + Starting Irrep 1 + Dimension of the space: + Singles AA= 69, Singles BB= 69, Doubles AA= 0, + Doubles AB= 4761, Doubles BB= 0, Total= 4830 + EnOnly = T DoTwo = F, DoSame = F, DoRgt = T, DoLft = F, DoTrip = F, + MSek = 10, InMSek = 10, MConv = 10, MaxMI = 200, Conv = 1.00D-05 + + Right Eigenvector. + + Vector Nr. 1 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 2 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 3 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 4 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 5 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 6 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 7 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 8 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 9 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 10 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 10, NOld= 0, NNew= 10 + Right eigenvalues (eV) at iteration 1 + Root 1 = 9.831531347379 + Root 2 = 14.562009490925 + Root 3 = 16.855939458527 + Root 4 = 17.937932162802 + Root 5 = 17.937932162802 + Root 6 = 21.643086311131 + Root 7 = 23.008904285757 + Root 8 = 23.008904285757 + Root 9 = 30.846738346821 + Root 10 = 36.945048525941 + Right complex eigenvalues found among the MSek states: 2 + Norms of the Right Residuals + Root I= 1 Norm= 4.29D-01 Max= 1.18D-01 + Root I= 2 Norm= 3.30D-01 Max= 9.56D-02 + Root I= 3 Norm= 4.63D-01 Max= 9.56D-02 + Root I= 4 Norm= 3.34D-01 Max= 1.00D-01 + Root I= 5 Norm= 3.97D-01 Max= 1.19D-01 + Root I= 6 Norm= 3.89D-01 Max= 1.35D-01 + Root I= 7 Norm= 3.49D-01 Max= 1.21D-01 + Root I= 8 Norm= 3.49D-01 Max= 1.21D-01 + Root I= 9 Norm= 3.69D-01 Max= 1.09D-01 + Root I= 10 Norm= 4.83D-01 Max= 1.15D-01 + Root I= 11 Norm= 9.16D-01 Max= 7.64D-01 + Root I= 12 Norm= 9.16D-01 Max= 7.35D-01 + New vectors created: 12 + + Right Eigenvector. + + Vector Nr. 11 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 12 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 13 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 14 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 15 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 16 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 17 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 18 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 19 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 20 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 21 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 22 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 22, NOld= 10, NNew= 12 + Right eigenvalues (eV) at iteration 2 + Root 1 = 8.664218294095 + Root 2 = 12.880748064365 + Root 3 = 14.485281661558 + Root 4 = 15.021247100913 + Root 5 = 16.834656214304 + Root 6 = 16.834656214304 + Root 7 = 19.499090771994 + Root 8 = 19.499090771994 + Root 9 = 21.661812764837 + Root 10 = 23.271677771250 + Right complex eigenvalues found among the MSek states: 2 + Norms of the Right Residuals + Root I= 1 Norm= 1.42D-01 Max= 1.95D-02 + Root I= 2 Norm= 3.74D-01 Max= 7.30D-02 + Root I= 3 Norm= 3.30D-01 Max= 9.80D-02 + Root I= 4 Norm= 1.70D-01 Max= 4.14D-02 + Root I= 5 Norm= 1.44D-01 Max= 2.10D-02 + Root I= 6 Norm= 1.46D-01 Max= 2.18D-02 + Root I= 7 Norm= 1.79D-01 Max= 9.86D-02 + Root I= 8 Norm= 1.79D-01 Max= 1.01D-01 + Root I= 9 Norm= 1.89D-01 Max= 8.74D-02 + Root I= 10 Norm= 5.46D-01 Max= 1.52D-01 + Root I= 11 Norm= 7.63D-01 Max= 4.00D-01 + Root I= 12 Norm= 7.63D-01 Max= 4.30D-01 + New vectors created: 12 + + Right Eigenvector. + + Vector Nr. 23 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 24 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 25 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 26 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 27 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 28 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 29 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 30 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 31 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 32 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 33 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 34 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 34, NOld= 22, NNew= 12 + Right eigenvalues (eV) at iteration 3 + Root 1 = 8.600704501869 + Root 2 = 11.587486353335 + Root 3 = 13.722956560283 + Root 4 = 14.763830297959 + Root 5 = 16.680591278158 + Root 6 = 16.680591278158 + Root 7 = 18.910698354089 + Root 8 = 18.910698354089 + Root 9 = 20.196751820823 + Root 10 = 21.147685387307 + Right complex eigenvalues found among the MSek states: 2 + Norms of the Right Residuals + Root I= 1 Norm= 3.12D-02 Max= 3.94D-03 + Root I= 2 Norm= 1.07D-01 Max= 1.67D-02 + Root I= 3 Norm= 6.83D-02 Max= 1.40D-02 + Root I= 4 Norm= 3.58D-02 Max= 1.07D-02 + Root I= 5 Norm= 4.68D-02 Max= 5.43D-03 + Root I= 6 Norm= 4.70D-02 Max= 5.45D-03 + Root I= 7 Norm= 5.06D-02 Max= 1.74D-02 + Root I= 8 Norm= 5.06D-02 Max= 1.48D-02 + Root I= 9 Norm= 7.45D-02 Max= 2.41D-02 + Root I= 10 Norm= 1.65D-01 Max= 3.26D-02 + Root I= 11 Norm= 7.45D-01 Max= 4.21D-01 + Root I= 12 Norm= 7.45D-01 Max= 3.89D-01 + New vectors created: 12 + + Right Eigenvector. + + Vector Nr. 35 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 36 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 37 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 38 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 39 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 40 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 41 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 42 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 43 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 44 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 45 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 46 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 46, NOld= 34, NNew= 12 + Right eigenvalues (eV) at iteration 4 + Root 1 = 8.600173715669 + Root 2 = 11.522267350397 + Root 3 = 13.697428894594 + Root 4 = 14.753596105103 + Root 5 = 16.675434050234 + Root 6 = 16.675434050234 + Root 7 = 18.892081354712 + Root 8 = 18.892081354712 + Root 9 = 20.085217993552 + Root 10 = 20.914292488838 + Right complex eigenvalues found among the MSek states: 2 + Norms of the Right Residuals + Root I= 1 Norm= 5.54D-03 Max= 8.04D-04 + Root I= 2 Norm= 1.84D-02 Max= 3.59D-03 + Root I= 3 Norm= 1.28D-02 Max= 2.22D-03 + Root I= 4 Norm= 6.07D-03 Max= 1.34D-03 + Root I= 5 Norm= 7.89D-03 Max= 1.40D-03 + Root I= 6 Norm= 7.89D-03 Max= 1.44D-03 + Root I= 7 Norm= 1.02D-02 Max= 2.37D-03 + Root I= 8 Norm= 1.02D-02 Max= 2.81D-03 + Root I= 9 Norm= 2.53D-02 Max= 4.43D-03 + Root I= 10 Norm= 6.76D-02 Max= 1.18D-02 + Root I= 11 Norm= 7.38D-01 Max= 3.45D-01 + Root I= 12 Norm= 7.38D-01 Max= 3.97D-01 + New vectors created: 12 + + Right Eigenvector. + + Vector Nr. 47 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 48 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 49 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 50 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 51 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 52 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 53 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 54 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 55 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 56 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 57 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 58 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 58, NOld= 46, NNew= 12 + Right eigenvalues (eV) at iteration 5 + Root 1 = 8.599863856173 + Root 2 = 11.520648218776 + Root 3 = 13.695935225840 + Root 4 = 14.753629707387 + Root 5 = 16.674784511107 + Root 6 = 16.674784511107 + Root 7 = 18.889234237235 + Root 8 = 18.889234237235 + Root 9 = 20.079101909618 + Root 10 = 20.885569827406 + Right complex eigenvalues found among the MSek states: 2 + Norms of the Right Residuals + Root I= 1 Norm= 8.72D-04 Max= 1.05D-04 + Root I= 2 Norm= 2.63D-03 Max= 3.75D-04 + Root I= 3 Norm= 1.90D-03 Max= 3.43D-04 + Root I= 4 Norm= 1.03D-03 Max= 1.72D-04 + Root I= 5 Norm= 1.89D-03 Max= 2.13D-04 + Root I= 6 Norm= 1.56D-03 Max= 2.33D-04 + Root I= 7 Norm= 1.90D-03 Max= 3.65D-04 + Root I= 8 Norm= 1.90D-03 Max= 3.67D-04 + Root I= 9 Norm= 5.08D-03 Max= 9.03D-04 + Root I= 10 Norm= 1.50D-02 Max= 2.37D-03 + Root I= 11 Norm= 7.15D-01 Max= 3.86D-01 + Root I= 12 Norm= 7.15D-01 Max= 3.90D-01 + New vectors created: 12 + + Right Eigenvector. + + Vector Nr. 59 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 60 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 61 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 62 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 63 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 64 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 65 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 66 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 67 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 68 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 69 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 70 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 70, NOld= 58, NNew= 12 + Right eigenvalues (eV) at iteration 6 + Root 1 = 8.599820674007 + Root 2 = 11.520667934087 + Root 3 = 13.695868281299 + Root 4 = 14.753626037040 + Root 5 = 16.674774149187 + Root 6 = 16.674774149191 + Root 7 = 18.888730263526 + Root 8 = 18.888730263526 + Root 9 = 20.078559150186 + Root 10 = 20.883081600389 + Right complex eigenvalues found among the MSek states: 2 + Norms of the Right Residuals + Root I= 1 Norm= 1.43D-04 Max= 2.28D-05 + Root I= 2 Norm= 4.21D-04 Max= 6.32D-05 + Root I= 3 Norm= 2.81D-04 Max= 6.74D-05 + Root I= 4 Norm= 1.26D-04 Max= 1.91D-05 + Root I= 5 Norm= 5.85D-04 Max= 9.09D-05 + Root I= 6 Norm= 5.83D-04 Max= 7.51D-05 + Root I= 7 Norm= 3.67D-04 Max= 5.90D-05 + Root I= 8 Norm= 3.67D-04 Max= 6.13D-05 + Root I= 9 Norm= 1.08D-03 Max= 1.53D-04 + Root I= 10 Norm= 2.99D-03 Max= 4.55D-04 + Root I= 11 Norm= 7.72D-01 Max= 4.15D-01 + Root I= 12 Norm= 7.72D-01 Max= 4.32D-01 + New vectors created: 12 + + Right Eigenvector. + + Vector Nr. 71 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 72 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 73 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 74 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 75 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 76 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 77 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 78 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 79 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 80 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 81 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 82 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 82, NOld= 70, NNew= 12 + Right eigenvalues (eV) at iteration 7 + Root 1 = 8.599808163042 + Root 2 = 11.520697231516 + Root 3 = 13.695873133134 + Root 4 = 14.753622852853 + Root 5 = 16.674795529438 + Root 6 = 16.674795529438 + Root 7 = 18.888745662977 + Root 8 = 18.888745662977 + Root 9 = 20.078572589955 + Root 10 = 20.883102748158 + Right complex eigenvalues found among the MSek states: 2 + Norms of the Right Residuals + Root I= 1 Norm= 1.43D-05 Max= 1.75D-06 + Root I= 2 Norm= 8.17D-05 Max= 1.44D-05 + Root I= 3 Norm= 5.26D-05 Max= 1.22D-05 + Root I= 4 Norm= 1.53D-05 Max= 1.99D-06 + Root I= 5 Norm= 1.12D-04 Max= 1.31D-05 + Root I= 6 Norm= 1.20D-04 Max= 1.57D-05 + Root I= 7 Norm= 3.94D-05 Max= 8.08D-06 + Root I= 8 Norm= 3.94D-05 Max= 8.87D-06 + Root I= 9 Norm= 1.55D-04 Max= 2.51D-05 + Root I= 10 Norm= 8.95D-04 Max= 1.35D-04 + Root I= 11 Norm= 7.41D-01 Max= 3.64D-01 + Root I= 12 Norm= 7.41D-01 Max= 3.99D-01 + New vectors created: 12 + + Right Eigenvector. + + Vector Nr. 83 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 84 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 85 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 86 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 87 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 88 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 89 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 90 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 91 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 92 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 93 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 94 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 94, NOld= 82, NNew= 12 + Right eigenvalues (eV) at iteration 8 + Root 1 = 8.599807453245 + Root 2 = 11.520708493327 + Root 3 = 13.695877398103 + Root 4 = 14.753622344800 + Root 5 = 16.674804038842 + Root 6 = 16.674804038853 + Root 7 = 18.888741883406 + Root 8 = 18.888741883406 + Root 9 = 20.078573642396 + Root 10 = 20.883085184951 + Norms of the Right Residuals + Root I= 1 Norm= 1.77D-06 Max= 2.37D-07 + Root I= 2 Norm= 1.41D-05 Max= 2.51D-06 + Root I= 3 Norm= 1.09D-05 Max= 1.49D-06 + Root I= 4 Norm= 1.69D-06 Max= 2.39D-07 + Root I= 5 Norm= 2.45D-05 Max= 2.90D-06 + Root I= 6 Norm= 2.42D-05 Max= 2.77D-06 + Root I= 7 Norm= 4.06D-06 Max= 6.87D-07 + Root I= 8 Norm= 4.05D-06 Max= 6.95D-07 + Root I= 9 Norm= 2.43D-05 Max= 3.24D-06 + Root I= 10 Norm= 2.36D-04 Max= 3.31D-05 + New vectors created: 8 + + Right Eigenvector. + + Vector Nr. 95 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 96 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 97 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 98 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 99 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 100 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 101 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 102 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 102, NOld= 94, NNew= 8 + Right eigenvalues (eV) at iteration 9 + Root 1 = 8.599807448684 + Root 2 = 11.520708927651 + Root 3 = 13.695878114496 + Root 4 = 14.753622323109 + Root 5 = 16.674806291101 + Root 6 = 16.674806291757 + Root 7 = 18.888741782917 + Root 8 = 18.888741782917 + Root 9 = 20.078575093115 + Root 10 = 20.883074716339 + Norms of the Right Residuals + Root I= 1 Norm= 1.25D-06 Max= 2.34D-07 + Root I= 2 Norm= 1.65D-06 Max= 3.42D-07 + Root I= 3 Norm= 1.43D-06 Max= 2.42D-07 + Root I= 4 Norm= 1.65D-06 Max= 2.17D-07 + Root I= 5 Norm= 2.79D-06 Max= 3.12D-07 + Root I= 6 Norm= 2.79D-06 Max= 3.48D-07 + Root I= 7 Norm= 5.15D-07 Max= 1.01D-07 + Root I= 8 Norm= 5.07D-07 Max= 1.01D-07 + Root I= 9 Norm= 3.15D-06 Max= 5.15D-07 + Root I= 10 Norm= 4.29D-05 Max= 8.20D-06 + New vectors created: 5 + + Right Eigenvector. + + Vector Nr. 103 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 104 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 105 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 106 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 107 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 107, NOld= 102, NNew= 5 + Right eigenvalues (eV) at iteration 10 + Root 1 = 8.599807448684 + Root 2 = 11.520708919478 + Root 3 = 13.695878095630 + Root 4 = 14.753622323109 + Root 5 = 16.674806675318 + Root 6 = 16.674806675318 + Root 7 = 18.888741786970 + Root 8 = 18.888741786970 + Root 9 = 20.078575093115 + Root 10 = 20.883073774466 + Norms of the Right Residuals + Root I= 1 Norm= 1.25D-06 Max= 2.34D-07 + Root I= 2 Norm= 1.51D-06 Max= 2.67D-07 + Root I= 3 Norm= 1.19D-06 Max= 2.09D-07 + Root I= 4 Norm= 1.65D-06 Max= 2.17D-07 + Root I= 5 Norm= 5.45D-07 Max= 6.42D-08 + Root I= 6 Norm= 5.47D-07 Max= 6.58D-08 + Root I= 7 Norm= 1.87D-07 Max= 3.02D-08 + Root I= 8 Norm= 1.87D-07 Max= 2.92D-08 + Root I= 9 Norm= 3.15D-06 Max= 5.15D-07 + Root I= 10 Norm= 6.28D-06 Max= 1.07D-06 + New vectors created: 4 + + Right Eigenvector. + + Vector Nr. 108 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 109 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 110 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 111 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 111, NOld= 107, NNew= 4 + Right eigenvalues (eV) at iteration 11 + Root 1 = 8.599807448685 + Root 2 = 11.520708919478 + Root 3 = 13.695878095630 + Root 4 = 14.753622323109 + Root 5 = 16.674806750087 + Root 6 = 16.674806750087 + Root 7 = 18.888741788521 + Root 8 = 18.888741789127 + Root 9 = 20.078575093115 + Root 10 = 20.883073774466 + Norms of the Right Residuals + Root I= 1 Norm= 1.25D-06 Max= 2.34D-07 + Root I= 2 Norm= 1.51D-06 Max= 2.67D-07 + Root I= 3 Norm= 1.19D-06 Max= 2.09D-07 + Root I= 4 Norm= 1.65D-06 Max= 2.17D-07 + Root I= 5 Norm= 2.57D-07 Max= 3.66D-08 + Root I= 6 Norm= 2.62D-07 Max= 3.77D-08 + Root I= 7 Norm= 1.73D-07 Max= 2.66D-08 + Root I= 8 Norm= 1.75D-07 Max= 3.27D-08 + Root I= 9 Norm= 3.15D-06 Max= 5.15D-07 + Root I= 10 Norm= 6.28D-06 Max= 1.07D-06 + New vectors created: 4 + + Right Eigenvector. + + Vector Nr. 112 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 113 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 114 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 115 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 115, NOld= 111, NNew= 4 + Right eigenvalues (eV) at iteration 12 + Root 1 = 8.599807448685 + Root 2 = 11.520708919478 + Root 3 = 13.695878095630 + Root 4 = 14.753622323109 + Root 5 = 16.674806753324 + Root 6 = 16.674806757739 + Root 7 = 18.888741789139 + Root 8 = 18.888741789139 + Root 9 = 20.078575093115 + Root 10 = 20.883073774466 + Norms of the Right Residuals + Root I= 1 Norm= 1.25D-06 Max= 2.34D-07 + Root I= 2 Norm= 1.51D-06 Max= 2.67D-07 + Root I= 3 Norm= 1.19D-06 Max= 2.09D-07 + Root I= 4 Norm= 1.65D-06 Max= 2.17D-07 + Root I= 5 Norm= 1.74D-07 Max= 2.92D-08 + Root I= 6 Norm= 1.28D-07 Max= 1.96D-08 + Root I= 7 Norm= 1.60D-07 Max= 2.48D-08 + Root I= 8 Norm= 1.58D-07 Max= 2.40D-08 + Root I= 9 Norm= 3.15D-06 Max= 5.15D-07 + Root I= 10 Norm= 6.28D-06 Max= 1.07D-06 + New vectors created: 2 + + Right Eigenvector. + + Vector Nr. 116 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 117 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 117, NOld= 115, NNew= 2 + Right eigenvalues (eV) at iteration 13 + Root 1 = 8.599807448684 + Root 2 = 11.520708919478 + Root 3 = 13.695878095630 + Root 4 = 14.753622323108 + Root 5 = 16.674806755938 + Root 6 = 16.674806758060 + Root 7 = 18.888741789139 + Root 8 = 18.888741789139 + Root 9 = 20.078575093115 + Root 10 = 20.883073774466 + Norms of the Right Residuals + Root I= 1 Norm= 1.25D-06 Max= 2.34D-07 + Root I= 2 Norm= 1.51D-06 Max= 2.67D-07 + Root I= 3 Norm= 1.19D-06 Max= 2.09D-07 + Root I= 4 Norm= 1.65D-06 Max= 2.17D-07 + Root I= 5 Norm= 1.58D-07 Max= 2.91D-08 + Root I= 6 Norm= 1.26D-07 Max= 1.95D-08 + Root I= 7 Norm= 1.75D-07 Max= 2.59D-08 + Root I= 8 Norm= 1.65D-07 Max= 2.51D-08 + Root I= 9 Norm= 3.15D-06 Max= 5.15D-07 + Root I= 10 Norm= 6.28D-06 Max= 1.07D-06 + New vectors created: 3 + + Right Eigenvector. + + Vector Nr. 118 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 119 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 120 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 120, NOld= 117, NNew= 3 + Right eigenvalues (eV) at iteration 14 + Root 1 = 8.599807448685 + Root 2 = 11.520708919478 + Root 3 = 13.695878095630 + Root 4 = 14.753622323109 + Root 5 = 16.674806756562 + Root 6 = 16.674806758068 + Root 7 = 18.888741789153 + Root 8 = 18.888741789153 + Root 9 = 20.078575093115 + Root 10 = 20.883073774465 + Norms of the Right Residuals + Root I= 1 Norm= 1.25D-06 Max= 2.34D-07 + Root I= 2 Norm= 1.51D-06 Max= 2.67D-07 + Root I= 3 Norm= 1.19D-06 Max= 2.09D-07 + Root I= 4 Norm= 1.65D-06 Max= 2.17D-07 + Root I= 5 Norm= 1.55D-07 Max= 2.94D-08 + Root I= 6 Norm= 1.26D-07 Max= 1.93D-08 + Root I= 7 Norm= 1.59D-07 Max= 2.51D-08 + Root I= 8 Norm= 1.82D-07 Max= 2.84D-08 + Root I= 9 Norm= 3.15D-06 Max= 5.15D-07 + Root I= 10 Norm= 6.28D-06 Max= 1.07D-06 + New vectors created: 2 + + Right Eigenvector. + + Vector Nr. 121 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 122 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 122, NOld= 120, NNew= 2 + Right eigenvalues (eV) at iteration 15 + Root 1 = 8.599807448684 + Root 2 = 11.520708919478 + Root 3 = 13.695878095630 + Root 4 = 14.753622323109 + Root 5 = 16.674806756447 + Root 6 = 16.674806758089 + Root 7 = 18.888741789039 + Root 8 = 18.888741789039 + Root 9 = 20.078575093115 + Root 10 = 20.883073774465 + Norms of the Right Residuals + Root I= 1 Norm= 1.25D-06 Max= 2.34D-07 + Root I= 2 Norm= 1.51D-06 Max= 2.67D-07 + Root I= 3 Norm= 1.19D-06 Max= 2.09D-07 + Root I= 4 Norm= 1.65D-06 Max= 2.17D-07 + Root I= 5 Norm= 1.52D-07 Max= 2.95D-08 + Root I= 6 Norm= 1.26D-07 Max= 1.93D-08 + Root I= 7 Norm= 1.58D-07 Max= 2.48D-08 + Root I= 8 Norm= 1.62D-07 Max= 2.40D-08 + Root I= 9 Norm= 3.15D-06 Max= 5.15D-07 + Root I= 10 Norm= 6.28D-06 Max= 1.07D-06 + New vectors created: 2 + + Right Eigenvector. + + Vector Nr. 123 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 124 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 124, NOld= 122, NNew= 2 + Right eigenvalues (eV) at iteration 16 + Root 1 = 8.599807448685 + Root 2 = 11.520708919478 + Root 3 = 13.695878095630 + Root 4 = 14.753622323108 + Root 5 = 16.674806756923 + Root 6 = 16.674806758072 + Root 7 = 18.888741789049 + Root 8 = 18.888741789049 + Root 9 = 20.078575093115 + Root 10 = 20.883073774466 + Norms of the Right Residuals + Root I= 1 Norm= 1.25D-06 Max= 2.34D-07 + Root I= 2 Norm= 1.51D-06 Max= 2.67D-07 + Root I= 3 Norm= 1.19D-06 Max= 2.09D-07 + Root I= 4 Norm= 1.65D-06 Max= 2.17D-07 + Root I= 5 Norm= 1.51D-07 Max= 2.96D-08 + Root I= 6 Norm= 1.26D-07 Max= 1.99D-08 + Root I= 7 Norm= 1.55D-07 Max= 2.34D-08 + Root I= 8 Norm= 1.46D-07 Max= 2.22D-08 + Root I= 9 Norm= 3.15D-06 Max= 5.15D-07 + Root I= 10 Norm= 6.28D-06 Max= 1.07D-06 + New vectors created: 1 + + Right Eigenvector. + + Vector Nr. 125 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 125, NOld= 124, NNew= 1 + Right eigenvalues (eV) at iteration 17 + Root 1 = 8.599807448684 + Root 2 = 11.520708919478 + Root 3 = 13.695878095630 + Root 4 = 14.753622323108 + Root 5 = 16.674806757319 + Root 6 = 16.674806758091 + Root 7 = 18.888741789049 + Root 8 = 18.888741789049 + Root 9 = 20.078575093115 + Root 10 = 20.883073774466 + Norms of the Right Residuals + Root I= 1 Norm= 1.25D-06 Max= 2.34D-07 + Root I= 2 Norm= 1.51D-06 Max= 2.67D-07 + Root I= 3 Norm= 1.19D-06 Max= 2.09D-07 + Root I= 4 Norm= 1.65D-06 Max= 2.17D-07 + Root I= 5 Norm= 1.49D-07 Max= 2.93D-08 + Root I= 6 Norm= 1.25D-07 Max= 1.99D-08 + Root I= 7 Norm= 1.44D-07 Max= 2.39D-08 + Root I= 8 Norm= 1.53D-07 Max= 2.46D-08 + Root I= 9 Norm= 3.15D-06 Max= 5.15D-07 + Root I= 10 Norm= 6.28D-06 Max= 1.07D-06 + New vectors created: 0 + Final Eigenvalues for Irrep 1: + Root Hartree eV nm + 1 0.316037122286 8.599807448684 144.170887873734 + 2 0.423378280890 11.520708919478 107.618540151106 + 3 0.503314280738 13.695878095630 90.526643619556 + 4 0.542185667541 14.753622323108 84.036438527916 + 5 0.612787899462 16.674806757319 74.354197530704 + 6 0.612787899490 16.674806758091 74.354197527259 + 7 0.694148518351 18.888741789049 65.639198696591 + 8 0.694148518351 18.888741789049 65.639198696591 + 9 0.737874089611 20.078575093115 61.749495154422 + 10 0.767438873434 20.883073774466 59.370660124564 + + ============================================== + + EOM-CCSD transition properties + + ============================================== + + Excitation energies and oscillator strengths: + + ---------------------------------------------- + Excited State 1: Singlet-A 8.5998 eV 144.17 nm f=? + Right Eigenvector + Alpha Singles Amplitudes + I SymI A SymA Value + 1 1 2 1 -0.690430 + Beta Singles Amplitudes + I SymI A SymA Value + 1 1 2 1 -0.690430 + Alpha-Beta Doubles Amplitudes + I SymI J SymJ A SymA B SymB Value + 1 1 1 1 2 1 7 1 0.115081 + 1 1 1 1 7 1 2 1 0.115081 + + ---------------------------------------------- + Excited State 2: Singlet-A 11.5207 eV 107.62 nm f=? + Right Eigenvector + Alpha Singles Amplitudes + I SymI A SymA Value + 1 1 3 1 -0.278712 + 1 1 7 1 -0.159176 + Beta Singles Amplitudes + I SymI A SymA Value + 1 1 3 1 -0.278712 + 1 1 7 1 -0.159176 + Alpha-Beta Doubles Amplitudes + I SymI J SymJ A SymA B SymB Value + 1 1 1 1 2 1 2 1 0.810079 + 1 1 1 1 2 1 4 1 -0.232412 + 1 1 1 1 4 1 2 1 -0.232412 + + ---------------------------------------------- + Excited State 3: Singlet-A 13.6959 eV 90.53 nm f=? + Right Eigenvector + Alpha Singles Amplitudes + I SymI A SymA Value + 1 1 3 1 0.607768 + Beta Singles Amplitudes + I SymI A SymA Value + 1 1 3 1 0.607768 + Alpha-Beta Doubles Amplitudes + I SymI J SymJ A SymA B SymB Value + 1 1 1 1 2 1 2 1 0.454886 + 1 1 1 1 3 1 3 1 0.101777 + 1 1 1 1 4 1 4 1 -0.125522 + + ---------------------------------------------- + Excited State 4: Singlet-A 14.7536 eV 84.04 nm f=? + Right Eigenvector + Alpha Singles Amplitudes + I SymI A SymA Value + 1 1 4 1 0.612005 + Beta Singles Amplitudes + I SymI A SymA Value + 1 1 4 1 0.612005 + Alpha-Beta Doubles Amplitudes + I SymI J SymJ A SymA B SymB Value + 1 1 1 1 2 1 3 1 0.324056 + 1 1 1 1 3 1 2 1 0.324056 + + ---------------------------------------------- + Excited State 5: Singlet-A 16.6748 eV 74.35 nm f=? + Right Eigenvector + Alpha Singles Amplitudes + I SymI A SymA Value + 1 1 5 1 -0.535597 + 1 1 6 1 -0.423281 + Beta Singles Amplitudes + I SymI A SymA Value + 1 1 5 1 -0.535597 + 1 1 6 1 -0.423281 + Alpha-Beta Doubles Amplitudes + I SymI J SymJ A SymA B SymB Value + 1 1 1 1 2 1 8 1 0.132682 + 1 1 1 1 8 1 2 1 0.132682 + + ---------------------------------------------- + Excited State 6: Singlet-A 16.6748 eV 74.35 nm f=? + Right Eigenvector + Alpha Singles Amplitudes + I SymI A SymA Value + 1 1 5 1 -0.364064 + 1 1 6 1 0.577484 + Beta Singles Amplitudes + I SymI A SymA Value + 1 1 5 1 -0.364064 + 1 1 6 1 0.577484 + Alpha-Beta Doubles Amplitudes + I SymI J SymJ A SymA B SymB Value + 1 1 1 1 2 1 9 1 0.124320 + 1 1 1 1 9 1 2 1 0.124320 + + ---------------------------------------------- + Excited State 7: Singlet-A 18.8887 eV 65.64 nm f=? + Right Eigenvector + Alpha Singles Amplitudes + I SymI A SymA Value + 1 1 8 1 0.215774 + 1 1 9 1 0.422196 + Beta Singles Amplitudes + I SymI A SymA Value + 1 1 8 1 0.215774 + 1 1 9 1 0.422196 + Alpha-Beta Doubles Amplitudes + I SymI J SymJ A SymA B SymB Value + 1 1 1 1 2 1 5 1 -0.492005 + 1 1 1 1 4 1 5 1 0.161601 + 1 1 1 1 5 1 2 1 -0.492005 + 1 1 1 1 5 1 4 1 0.161601 + + ---------------------------------------------- + Excited State 8: Singlet-A 18.8887 eV 65.64 nm f=? + Right Eigenvector + Alpha Singles Amplitudes + I SymI A SymA Value + 1 1 8 1 0.442098 + 1 1 9 1 -0.171340 + Beta Singles Amplitudes + I SymI A SymA Value + 1 1 8 1 0.442098 + 1 1 9 1 -0.171340 + Alpha-Beta Doubles Amplitudes + I SymI J SymJ A SymA B SymB Value + 1 1 1 1 2 1 6 1 -0.492758 + 1 1 1 1 4 1 6 1 0.161849 + 1 1 1 1 6 1 2 1 -0.492758 + 1 1 1 1 6 1 4 1 0.161849 + + ---------------------------------------------- + Excited State 9: Singlet-A 20.0786 eV 61.75 nm f=? + Right Eigenvector + Alpha Singles Amplitudes + I SymI A SymA Value + 1 1 4 1 -0.325336 + Beta Singles Amplitudes + I SymI A SymA Value + 1 1 4 1 -0.325336 + Alpha-Beta Doubles Amplitudes + I SymI J SymJ A SymA B SymB Value + 1 1 1 1 2 1 3 1 0.556592 + 1 1 1 1 3 1 2 1 0.556592 + 1 1 1 1 3 1 4 1 -0.236052 + 1 1 1 1 4 1 3 1 -0.236052 + + ---------------------------------------------- + Excited State 10: Singlet-A 20.8831 eV 59.37 nm f=? + Right Eigenvector + Alpha Singles Amplitudes + I SymI A SymA Value + 1 1 7 1 0.595016 + Beta Singles Amplitudes + I SymI A SymA Value + 1 1 7 1 0.595016 + Alpha-Beta Doubles Amplitudes + I SymI J SymJ A SymA B SymB Value + 1 1 1 1 2 1 2 1 0.313832 + 1 1 1 1 2 1 4 1 0.209252 + 1 1 1 1 4 1 2 1 0.209252 + 1 1 1 1 4 1 4 1 -0.219535 + Total Energy, E(EOM-CCSD) = -0.293738977590 + SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=2 NState= 10 LETran= 350. + Discarding MO integrals. + Leave Link 913 at Fri Dec 4 12:36:08 2020, MaxMem= 33554432 cpu: 8.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l108.exe) + Variable Step Value + -------- ---- ----------- + 1 22 3.023562 + Leave Link 108 at Fri Dec 4 12:36:08 2020, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe) + --------------------------------------------------------------------------------------------------- + Z-MATRIX (ANGSTROMS AND DEGREES) + CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J + --------------------------------------------------------------------------------------------------- + 1 1 H + 2 2 H 1 1.600000( 1) + --------------------------------------------------------------------------------------------------- + Z-Matrix orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 0.000000 0.000000 1.600000 + --------------------------------------------------------------------- + Symmetry turned off by external request. + Stoichiometry H2 + Framework group D*H[C*(H.H)] + Deg. of freedom 1 + Full point group D*H NOp 8 + Rotational constants (GHZ): 0.0000000 391.7617971 391.7617971 + Leave Link 202 at Fri Dec 4 12:36:09 2020, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) + Standard basis: CC-pVQZ (6D, 10F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + 70 basis functions, 74 primitive gaussians, 70 cartesian basis functions + 1 alpha electrons 1 beta electrons + nuclear repulsion energy 0.3307357554 Hartrees. + IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 + IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 + NAtoms= 2 NActive= 2 NUniq= 2 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 1 integral format. + Two-electron integral symmetry is turned off. + Leave Link 301 at Fri Dec 4 12:36:09 2020, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + NBasis= 70 RedAO= T EigKep= 1.07D-03 NBF= 70 + NBsUse= 70 1.00D-06 EigRej= -1.00D+00 NBFU= 70 + Leave Link 302 at Fri Dec 4 12:36:09 2020, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l308.exe) + Leave Link 308 at Fri Dec 4 12:36:09 2020, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Fri Dec 4 12:36:09 2020, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) + Initial guess from the checkpoint file: "./Gau-33080.chk" + B after Tr= 0.000000 0.000000 0.047243 + Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. + Guess basis will be translated and rotated to current coordinates. + JPrj=2 DoOrth=T DoCkMO=T. + Generating alternative initial guess. + ExpMin= 8.99D-02 ExpMax= 8.26D+01 ExpMxC= 8.26D+01 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 + Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Harris En= -1.05871203981414 + Leave Link 401 at Fri Dec 4 12:36:09 2020, MaxMem= 33554432 cpu: 0.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe) + Closed shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + Two-electron integral symmetry not used. + Keep R1 ints in memory in canonical form, NReq=5071905. + IVT= 34094 IEndB= 34094 NGot= 33554432 MDV= 30431484 + LenX= 30431484 LenY= 30426143 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 2485 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + + Cycle 1 Pass 1 IDiag 1: + E=-0.986913617776286 + DIIS: error= 2.51D-03 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin=-0.986913617776286 IErMin= 1 ErrMin= 2.51D-03 + ErrMax= 2.51D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.72D-05 BMatP= 3.72D-05 + IDIUse=3 WtCom= 9.75D-01 WtEn= 2.51D-02 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 1.764 Goal= None Shift= 0.000 + GapD= 1.764 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. + RMSDP=7.09D-05 MaxDP=1.58D-03 OVMax= 4.87D-03 + + Cycle 2 Pass 1 IDiag 1: + E=-0.986968515550460 Delta-E= -0.000054897774 Rises=F Damp=F + DIIS: error= 3.88D-04 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin=-0.986968515550460 IErMin= 2 ErrMin= 3.88D-04 + ErrMax= 3.88D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.35D-07 BMatP= 3.72D-05 + IDIUse=3 WtCom= 9.96D-01 WtEn= 3.88D-03 + Coeff-Com: -0.139D+00 0.114D+01 + Coeff-En: 0.000D+00 0.100D+01 + Coeff: -0.138D+00 0.114D+01 + Gap= 0.440 Goal= None Shift= 0.000 + RMSDP=2.49D-05 MaxDP=5.70D-04 DE=-5.49D-05 OVMax= 1.22D-03 + + Cycle 3 Pass 1 IDiag 1: + E=-0.986970830020656 Delta-E= -0.000002314470 Rises=F Damp=F + DIIS: error= 3.11D-05 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin=-0.986970830020656 IErMin= 3 ErrMin= 3.11D-05 + ErrMax= 3.11D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.34D-08 BMatP= 8.35D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.251D-01-0.251D+00 0.123D+01 + Coeff: 0.251D-01-0.251D+00 0.123D+01 + Gap= 0.440 Goal= None Shift= 0.000 + RMSDP=5.81D-06 MaxDP=1.54D-04 DE=-2.31D-06 OVMax= 1.93D-04 + + Cycle 4 Pass 1 IDiag 1: + E=-0.986970875441778 Delta-E= -0.000000045421 Rises=F Damp=F + DIIS: error= 2.86D-06 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin=-0.986970875441778 IErMin= 4 ErrMin= 2.86D-06 + ErrMax= 2.86D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.77D-11 BMatP= 1.34D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.302D-02 0.337D-01-0.215D+00 0.118D+01 + Coeff: -0.302D-02 0.337D-01-0.215D+00 0.118D+01 + Gap= 0.440 Goal= None Shift= 0.000 + RMSDP=6.60D-07 MaxDP=1.86D-05 DE=-4.54D-08 OVMax= 1.45D-05 + + Cycle 5 Pass 1 IDiag 1: + E=-0.986970875711128 Delta-E= -0.000000000269 Rises=F Damp=F + DIIS: error= 1.33D-07 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin=-0.986970875711128 IErMin= 5 ErrMin= 1.33D-07 + ErrMax= 1.33D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.78D-13 BMatP= 9.77D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.242D-03-0.285D-02 0.197D-01-0.137D+00 0.112D+01 + Coeff: 0.242D-03-0.285D-02 0.197D-01-0.137D+00 0.112D+01 + Gap= 0.440 Goal= None Shift= 0.000 + RMSDP=2.89D-08 MaxDP=7.84D-07 DE=-2.69D-10 OVMax= 4.79D-07 + + Cycle 6 Pass 1 IDiag 1: + E=-0.986970875711509 Delta-E= 0.000000000000 Rises=F Damp=F + DIIS: error= 7.31D-09 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin=-0.986970875711509 IErMin= 6 ErrMin= 7.31D-09 + ErrMax= 7.31D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.07D-16 BMatP= 1.78D-13 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.221D-04 0.263D-03-0.186D-02 0.140D-01-0.140D+00 0.113D+01 + Coeff: -0.221D-04 0.263D-03-0.186D-02 0.140D-01-0.140D+00 0.113D+01 + Gap= 0.440 Goal= None Shift= 0.000 + RMSDP=1.20D-09 MaxDP=1.68D-08 DE=-3.81D-13 OVMax= 2.81D-08 + + SCF Done: E(RHF) = -0.986970875712 A.U. after 6 cycles + NFock= 6 Conv=0.12D-08 -V/T= 2.3875 + KE= 7.113187757740D-01 PE=-2.490286306012D+00 EE= 4.612608991573D-01 + Leave Link 502 at Fri Dec 4 12:36:11 2020, MaxMem= 33554432 cpu: 0.3 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) + Range of M.O.s used for correlation: 1 70 + NBasis= 70 NAE= 1 NBE= 1 NFC= 0 NFV= 0 + NROrb= 70 NOA= 1 NOB= 1 NVA= 69 NVB= 69 + + **** Warning!!: The largest alpha MO coefficient is 0.12568553D+02 + + Leave Link 801 at Fri Dec 4 12:36:11 2020, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l914.exe) + RHF ground state + Change in basis so generating new CIS guesses. + MDV= 33554432 DFT=F DoStab=F Mixed=F DoRPA=F DoScal=F NonHer=F + Keep R1, R2, and R3 ints in memory in canonical form, NReq=11207707. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 2485 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Making orbital integer symmetry assigments: + 40 initial guesses have been made. + Convergence on wavefunction: 0.001000000000000 + Davidson Disk Diagonalization: ConvIn= 1.00D-03 SkipCon=T Conv= 1.00D-03. + Max sub-space: 200 roots to seek: 40 dimension of matrix: 138 + Iteration 1 Dimension 40 NMult 0 NNew 40 + CISAX will form 40 AO SS matrices at one time. + NMat= 40 NSing= 40 JSym2X= 0. + New state 4 was old state 5 + New state 5 was old state 4 + New state 7 was old state 8 + New state 8 was old state 7 + Excitation Energies [eV] at current iteration: + Root 1 : 7.812414247499730 + Root 2 : 12.818140073257420 + Root 3 : 14.792464113763990 + Root 4 : 16.154177272154140 + Root 5 : 16.154177272154160 + Root 6 : 19.524721804656180 + Root 7 : 21.007671948686370 + Root 8 : 21.007671948686400 + Root 9 : 28.684683553233140 + Root 10 : 35.104922878104530 + Root 11 : 36.375041831817450 + Root 12 : 46.737224239524960 + Root 13 : 50.007081319649810 + Root 14 : 50.007081319650400 + Root 15 : 54.002116235721300 + Root 16 : 54.002116235721480 + Root 17 : 54.476511079757690 + Root 18 : 54.476511079759970 + Root 19 : 55.443406205170380 + Root 20 : 55.443406205170550 + Root 21 : 60.729683410091630 + Root 22 : 60.729683410091850 + Root 23 : 62.297046114691010 + Root 24 : 67.818019926167170 + Root 25 : 72.456749171182270 + Root 26 : 72.456749171182320 + Root 27 : 83.968273713853020 + Root 28 : 85.336593353578540 + Root 29 : 96.047612866022500 + Root 30 : 120.012381582303900 + Root 31 : 120.012381582306300 + Root 32 : 123.567685457779500 + Root 33 : 123.567685457785200 + Root 34 : 126.076174444021600 + Root 35 : 130.819784086008200 + Root 36 : 155.586974156222700 + Root 37 : 155.586974156223100 + Root 38 : 158.044192802378100 + Root 39 : 160.321611673986500 + Root 40 : 160.321611673986600 + Iteration 2 Dimension 63 NMult 40 NNew 23 + CISAX will form 23 AO SS matrices at one time. + NMat= 23 NSing= 23 JSym2X= 0. + Root 1 has converged. + Root 2 has converged. + Root 3 has converged. + New state 4 was old state 5 + Root 4 not converged, maximum delta is 0.165346997680911 + New state 5 was old state 4 + Root 5 not converged, maximum delta is 0.165346997680911 + Root 6 has converged. + Root 7 not converged, maximum delta is 0.174639767779392 + Root 8 not converged, maximum delta is 0.174639767779391 + Root 9 has converged. + Root 10 has converged. + Excitation Energies [eV] at current iteration: + Root 1 : 7.812369043702160 Change is -0.000045203797571 + Root 2 : 12.818104148103910 Change is -0.000035925153511 + Root 3 : 14.792380622446630 Change is -0.000083491317360 + Root 4 : 16.154166985183740 Change is -0.000010286970421 + Root 5 : 16.154166985183830 Change is -0.000010286970304 + Root 6 : 19.524699454104410 Change is -0.000022350551768 + Root 7 : 21.007658621277460 Change is -0.000013327408903 + Root 8 : 21.007658621277620 Change is -0.000013327408776 + Root 9 : 28.684647384688020 Change is -0.000036168545112 + Root 10 : 35.104794386687000 Change is -0.000128491417524 + Root 11 : 36.374923341862640 Change is -0.000118489954804 + Root 12 : 46.737064859858580 Change is -0.000159379666386 + Root 13 : 50.006907642823310 Change is -0.000173676826502 + Root 14 : 50.006907642823760 Change is -0.000173676826641 + Root 15 : 54.002017437892630 Change is -0.000098797828668 + Root 16 : 54.002017437892910 Change is -0.000098797828565 + Root 17 : 54.476416370285580 Change is -0.000094709472100 + Root 18 : 54.476416370287840 Change is -0.000094709472136 + Root 19 : 55.443250731975890 Change is -0.000155473194660 + Root 20 : 55.443250731975990 Change is -0.000155473194394 + Root 21 : 60.729434454111570 Change is -0.000248955980059 + Root 22 : 60.729434454111680 Change is -0.000248955980168 + Root 23 : 62.296940732631580 Change is -0.000105382059429 + Root 24 : 67.817896089020310 Change is -0.000123837146860 + Root 25 : 72.456463257888910 Change is -0.000285913293360 + Root 26 : 72.456463257889000 Change is -0.000285913293323 + Root 27 : 83.967488800722830 Change is -0.000784913130194 + Root 28 : 85.335962141513460 Change is -0.000631212065080 + Root 29 : 96.047083390305270 Change is -0.000529475717230 + Root 30 : 120.011779452800600 Change is -0.000602129503313 + Root 31 : 120.011779452803100 Change is -0.000602129503240 + Root 32 : 123.567083172474900 Change is -0.000602285304655 + Root 33 : 123.567083172480600 Change is -0.000602285304558 + Root 34 : 126.075516380966600 Change is -0.000658063055053 + Root 35 : 130.819239824754900 Change is -0.000544261253246 + Root 36 : 155.586943415789200 Change is -0.000030740433484 + Root 37 : 155.586943415789500 Change is -0.000030740433629 + Root 38 : 158.044120677790400 Change is -0.000072124587667 + Root 39 : 160.321607207078100 Change is -0.000004466908374 + Root 40 : 160.321607207078100 Change is -0.000004466908446 + Convergence achieved on expansion vectors. + *********************************************************************** + Excited states from singles matrix: + *********************************************************************** + + 1PDM for each excited state written to RWF 633 + Ground to excited state transition densities written to RWF 633 + Ground to excited state transition electric dipole moments (Au): + state X Y Z Dip. S. Osc. + 1 0.0000 0.0000 2.2915 5.2509 1.0050 + 2 0.0000 0.0000 0.0000 0.0000 0.0000 + 3 0.0000 0.0000 -0.3582 0.1283 0.0465 + 4 1.3508 0.5230 0.0000 2.0983 0.8304 + 5 -0.5230 1.3508 0.0000 2.0983 0.8304 + 6 0.0000 0.0000 0.0000 0.0000 0.0000 + 7 0.0000 0.0000 0.0000 0.0000 0.0000 + 8 0.0000 0.0000 0.0000 0.0000 0.0000 + 9 0.0000 0.0000 0.1989 0.0396 0.0278 + 10 0.0000 0.0000 0.0000 0.0000 0.0000 + Ground to excited state transition velocity dipole moments (Au): + state X Y Z Dip. S. Osc. + 1 0.0000 0.0000 -0.3939 0.1552 0.3603 + 2 0.0000 0.0000 0.0000 0.0000 0.0000 + 3 0.0000 0.0000 0.0308 0.0009 0.0012 + 4 -0.5920 -0.2292 0.0000 0.4030 0.4526 + 5 0.2292 -0.5920 0.0000 0.4030 0.4526 + 6 0.0000 0.0000 0.0000 0.0000 0.0000 + 7 0.0000 0.0000 0.0000 0.0000 0.0000 + 8 0.0000 0.0000 0.0000 0.0000 0.0000 + 9 0.0000 0.0000 -0.2354 0.0554 0.0350 + 10 0.0000 0.0000 0.0000 0.0000 0.0000 + Ground to excited state transition magnetic dipole moments (Au): + state X Y Z + 1 0.0000 0.0000 0.0000 + 2 0.0000 0.0000 0.0000 + 3 0.0000 0.0000 0.0000 + 4 0.3465 -0.8950 0.0000 + 5 0.8950 0.3465 0.0000 + 6 0.0000 0.0000 0.0000 + 7 -0.0904 0.6055 0.0000 + 8 -0.6055 -0.0904 0.0000 + 9 0.0000 0.0000 0.0000 + 10 0.0000 0.0000 0.0000 + Ground to excited state transition velocity quadrupole moments (Au): + state XX YY ZZ XY XZ YZ + 1 0.0000 0.0000 -1.1910 0.0000 0.0000 0.0000 + 2 -0.8727 -0.8727 -0.7222 0.0000 0.0000 0.0000 + 3 0.0000 0.0000 0.0932 0.0000 0.0000 0.0000 + 4 0.0000 0.0000 0.0000 0.0000 -0.8950 -0.3465 + 5 0.0000 0.0000 0.0000 0.0000 0.3465 -0.8950 + 6 -0.3067 -0.3067 2.0282 0.0000 0.0000 0.0000 + 7 0.0000 0.0000 0.0000 0.0000 1.3502 0.2016 + 8 0.0000 0.0000 0.0000 0.0000 -0.2016 1.3502 + 9 0.0000 0.0000 -0.7117 0.0000 0.0000 0.0000 + 10 0.3155 0.3155 0.0884 0.0000 0.0000 0.0000 + <0|del|b> * + <0|del|b> * + Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss) + state XX YY ZZ R(velocity) E-M Angle + 1 0.0000 0.0000 0.0000 0.0000 90.00 + 2 0.0000 0.0000 0.0000 0.0000 90.00 + 3 0.0000 0.0000 0.0000 0.0000 90.00 + 4 0.0000 0.0000 0.0000 0.0000 90.00 + 5 0.0000 0.0000 0.0000 0.0000 90.00 + 6 0.0000 0.0000 0.0000 0.0000 90.00 + 7 0.0000 0.0000 0.0000 0.0000 90.00 + 8 0.0000 0.0000 0.0000 0.0000 90.00 + 9 0.0000 0.0000 0.0000 0.0000 90.00 + 10 0.0000 0.0000 0.0000 0.0000 90.00 + 1/2[<0|r|b>* + (<0|rxdel|b>*)*] + Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss) + state XX YY ZZ R(length) + 1 0.0000 0.0000 0.0000 0.0000 + 2 0.0000 0.0000 0.0000 0.0000 + 3 0.0000 0.0000 0.0000 0.0000 + 4 -331.0187 331.0187 0.0000 0.0000 + 5 331.0187 -331.0187 0.0000 0.0000 + 6 0.0000 0.0000 0.0000 0.0000 + 7 0.0000 0.0000 0.0000 0.0000 + 8 0.0000 0.0000 0.0000 0.0000 + 9 0.0000 0.0000 0.0000 0.0000 + 10 0.0000 0.0000 0.0000 0.0000 + 1/2[<0|del|b>* + (<0|r|b>*)*] (Au) + state X Y Z Dip. S. Osc.(frdel) + 1 0.0000 0.0000 -0.9026 0.9026 0.6018 + 2 0.0000 0.0000 0.0000 0.0000 0.0000 + 3 0.0000 0.0000 -0.0110 0.0110 0.0074 + 4 -0.7997 -0.1199 0.0000 0.9196 0.6130 + 5 -0.1199 -0.7997 0.0000 0.9196 0.6130 + 6 0.0000 0.0000 0.0000 0.0000 0.0000 + 7 0.0000 0.0000 0.0000 0.0000 0.0000 + 8 0.0000 0.0000 0.0000 0.0000 0.0000 + 9 0.0000 0.0000 -0.0468 0.0468 0.0312 + 10 0.0000 0.0000 0.0000 0.0000 0.0000 + + Excitation energies and oscillator strengths: + + Excited state symmetry could not be determined. + Excited State 1: Singlet-?Sym 7.8124 eV 158.70 nm f=1.0050 =0.000 + 1 -> 2 0.70434 + + Excited state symmetry could not be determined. + Excited State 2: Singlet-?Sym 12.8181 eV 96.73 nm f=0.0000 =0.000 + 1 -> 3 0.70688 + + Excited state symmetry could not be determined. + Excited State 3: Singlet-?Sym 14.7924 eV 83.82 nm f=0.0465 =0.000 + 1 -> 4 0.70417 + + Excited state symmetry could not be determined. + Excited State 4: Singlet-?Sym 16.1542 eV 76.75 nm f=0.8304 =0.000 + 1 -> 5 0.52732 + 1 -> 6 0.47099 + + Excited state symmetry could not be determined. + Excited State 5: Singlet-?Sym 16.1542 eV 76.75 nm f=0.8304 =0.000 + 1 -> 5 0.47099 + 1 -> 6 -0.52732 + + Excited state symmetry could not be determined. + Excited State 6: Singlet-?Sym 19.5247 eV 63.50 nm f=0.0000 =0.000 + 1 -> 7 0.70614 + + Excited state symmetry could not be determined. + Excited State 7: Singlet-?Sym 21.0077 eV 59.02 nm f=0.0000 =0.000 + 1 -> 8 0.55278 + 1 -> 9 0.44061 + + Excited state symmetry could not be determined. + Excited State 8: Singlet-?Sym 21.0077 eV 59.02 nm f=0.0000 =0.000 + 1 -> 8 0.44061 + 1 -> 9 -0.55278 + + Excited state symmetry could not be determined. + Excited State 9: Singlet-?Sym 28.6846 eV 43.22 nm f=0.0278 =0.000 + 1 -> 10 0.70541 + + Excited state symmetry could not be determined. + Excited State 10: Singlet-?Sym 35.1048 eV 35.32 nm f=0.0000 =0.000 + 1 -> 11 0.70594 + This state for optimization and/or second-order correction. + Total Energy, E(CIS) = 0.303106636210 + Copying the excited state density for this state as the 1-particle RhoCI density. + SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 10 LETran= 190. + Leave Link 914 at Fri Dec 4 12:36:13 2020, MaxMem= 33554432 cpu: 0.7 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) + Windowed orbitals will be sorted by symmetry type. + Range of M.O.s used for correlation: 1 70 + NBasis= 70 NAE= 1 NBE= 1 NFC= 0 NFV= 0 + NROrb= 70 NOA= 1 NOB= 1 NVA= 69 NVB= 69 + + **** Warning!!: The largest alpha MO coefficient is 0.12568553D+02 + + Leave Link 801 at Fri Dec 4 12:36:13 2020, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe) + Closed-shell transformation, MDV= 33554432 ITran=4 ISComp=1. + Semi-Direct transformation. + ModeAB= 2 MOrb= 1 LenV= 33275809 + LASXX= 166635 LTotXX= 166635 LenRXX= 166635 + LTotAB= 173881 MaxLAS= 173950 LenRXY= 173950 + NonZer= 333270 LenScr= 917504 LnRSAI= 0 + LnScr1= 0 LExtra= 0 Total= 1258089 + MaxDsk= -1 SrtSym= F ITran= 4 + DoSDTr: NPSUse= 1 + JobTyp=0 Pass 1: I= 1 to 1. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Complete sort for second half transformation. + Second half transformation complete. + Spin components of T(2) and E(2): + alpha-alpha T2 = 0.0000000000D+00 E2= 0.0000000000D+00 + alpha-beta T2 = 0.3180516072D-01 E2= -0.4311206769D-01 + beta-beta T2 = 0.0000000000D+00 E2= 0.0000000000D+00 + ANorm= 0.1015778106D+01 + E2 = -0.4311206769D-01 EUMP2 = -0.10300829433970D+01 + Leave Link 804 at Fri Dec 4 12:36:14 2020, MaxMem= 33554432 cpu: 0.3 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe) + CIDS: MDV= 33554432. + IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0 + Using DD3R+UMP44R for 1st iteration, S=T. + Using DD4RQ for 2nd and later iterations. + Keep R2 and R3 ints in memory in canonical form, NReq=8119048. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 2485 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Coupled Cluster theory with single and double substitutions + =========================================================== + Iterations= 50 Convergence= 0.100D-07 + Iteration Nr. 1 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + MP4(R+Q)= 0.13711862D-02 + Maximum subspace dimension= 5 + Norm of the A-vectors is 7.8645992D-02 conv= 1.00D-06. + RLE energy= -0.0570999294 + E3= -0.11959098D-01 EUMP3= -0.10420420411D+01 + E4(DQ)= -0.57413774D-02 UMP4(DQ)= -0.10477834185D+01 + E4(SDQ)= -0.66770085D-02 UMP4(SDQ)= -0.10487190496D+01 + VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: + DE(Corr)= -0.53673322E-01 E(Corr)= -1.0406441980 + NORM(A)= 0.10361339D+01 + Iteration Nr. 2 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Norm of the A-vectors is 3.7220800D-02 conv= 1.00D-06. + RLE energy= -0.0680358941 + DE(Corr)= -0.62309621E-01 E(CORR)= -1.0492804967 Delta=-8.64D-03 + NORM(A)= 0.10575844D+01 + Iteration Nr. 3 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Norm of the A-vectors is 5.4692934D-03 conv= 1.00D-06. + RLE energy= -0.0679215310 + DE(Corr)= -0.67650025E-01 E(CORR)= -1.0546209011 Delta=-5.34D-03 + NORM(A)= 0.10590068D+01 + Iteration Nr. 4 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Norm of the A-vectors is 1.3559112D-03 conv= 1.00D-06. + RLE energy= -0.0682558814 + DE(Corr)= -0.68069058E-01 E(CORR)= -1.0550399333 Delta=-4.19D-04 + NORM(A)= 0.10598616D+01 + Iteration Nr. 5 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Norm of the A-vectors is 1.7173396D-04 conv= 1.00D-06. + RLE energy= -0.0682142249 + DE(Corr)= -0.68234529E-01 E(CORR)= -1.0552054042 Delta=-1.65D-04 + NORM(A)= 0.10597809D+01 + Iteration Nr. 6 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Norm of the A-vectors is 2.8541874D-05 conv= 1.00D-06. + RLE energy= -0.0682164673 + DE(Corr)= -0.68215598E-01 E(CORR)= -1.0551864734 Delta= 1.89D-05 + NORM(A)= 0.10597884D+01 + Iteration Nr. 7 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Norm of the A-vectors is 5.8513574D-06 conv= 1.00D-06. + RLE energy= -0.0682172062 + DE(Corr)= -0.68216815E-01 E(CORR)= -1.0551876902 Delta=-1.22D-06 + NORM(A)= 0.10597900D+01 + Iteration Nr. 8 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Norm of the A-vectors is 1.4130316D-06 conv= 1.00D-06. + RLE energy= -0.0682169632 + DE(Corr)= -0.68217076E-01 E(CORR)= -1.0551879519 Delta=-2.62D-07 + NORM(A)= 0.10597896D+01 + Iteration Nr. 9 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Norm of the A-vectors is 2.1219334D-07 conv= 1.00D-06. + RLE energy= -0.0682169919 + DE(Corr)= -0.68216979E-01 E(CORR)= -1.0551878551 Delta= 9.68D-08 + NORM(A)= 0.10597897D+01 + Iteration Nr. 10 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Norm of the A-vectors is 3.4302584D-08 conv= 1.00D-06. + RLE energy= -0.0682169940 + DE(Corr)= -0.68216992E-01 E(CORR)= -1.0551878680 Delta=-1.29D-08 + NORM(A)= 0.10597897D+01 + Iteration Nr. 11 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Norm of the A-vectors is 4.7375538D-09 conv= 1.00D-06. + RLE energy= -0.0682169931 + DE(Corr)= -0.68216993E-01 E(CORR)= -1.0551878690 Delta=-1.00D-09 + NORM(A)= 0.10597897D+01 + CI/CC converged in 11 iterations to DelEn=-1.00D-09 Conv= 1.00D-08 ErrA1= 4.74D-09 Conv= 1.00D-06 + Dominant configurations: + *********************** + Spin Case I J A B Value + ABAB 1 1 2 2 -0.278293D+00 + ABAB 1 1 2 4 0.119171D+00 + ABAB 1 1 4 2 0.119171D+00 + Largest amplitude= 2.78D-01 + + Z-AMPLITUDE ITERATIONS + + + ====================================== + + EOM-CCSD + + ====================================== + + Processing Closed Shell Singlets + + ***************************************************** + Starting Irrep 1 + Dimension of the space: + Singles AA= 69, Singles BB= 69, Doubles AA= 0, + Doubles AB= 4761, Doubles BB= 0, Total= 4830 + EnOnly = T DoTwo = F, DoSame = F, DoRgt = T, DoLft = F, DoTrip = F, + MSek = 10, InMSek = 10, MConv = 10, MaxMI = 200, Conv = 1.00D-05 + + Right Eigenvector. + + Vector Nr. 1 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 2 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 3 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 4 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 5 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 6 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 7 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 8 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 9 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 10 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 10, NOld= 0, NNew= 10 + Right eigenvalues (eV) at iteration 1 + Root 1 = 9.713417036762 + Root 2 = 14.543804123811 + Root 3 = 16.705589680846 + Root 4 = 17.909345835981 + Root 5 = 17.909345835981 + Root 6 = 21.354763109061 + Root 7 = 22.808577653919 + Root 8 = 22.808577653919 + Root 9 = 30.512888773322 + Root 10 = 36.949660536594 + Norms of the Right Residuals + Root I= 1 Norm= 4.32D-01 Max= 1.19D-01 + Root I= 2 Norm= 3.30D-01 Max= 9.04D-02 + Root I= 3 Norm= 4.61D-01 Max= 9.77D-02 + Root I= 4 Norm= 3.32D-01 Max= 1.05D-01 + Root I= 5 Norm= 3.32D-01 Max= 1.05D-01 + Root I= 6 Norm= 3.90D-01 Max= 1.38D-01 + Root I= 7 Norm= 3.64D-01 Max= 1.29D-01 + Root I= 8 Norm= 3.66D-01 Max= 1.17D-01 + Root I= 9 Norm= 3.69D-01 Max= 1.11D-01 + Root I= 10 Norm= 4.89D-01 Max= 1.19D-01 + New vectors created: 10 + + Right Eigenvector. + + Vector Nr. 11 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 12 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 13 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 14 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 15 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 16 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 17 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 18 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 19 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 20 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 20, NOld= 10, NNew= 10 + Right eigenvalues (eV) at iteration 2 + Root 1 = 8.530664658498 + Root 2 = 12.507791340863 + Root 3 = 14.121965400908 + Root 4 = 14.805776426166 + Root 5 = 16.784350152954 + Root 6 = 16.784350152954 + Root 7 = 19.976589615736 + Root 8 = 19.976589615737 + Root 9 = 21.596142486547 + Root 10 = 22.796919241060 + Norms of the Right Residuals + Root I= 1 Norm= 1.45D-01 Max= 1.99D-02 + Root I= 2 Norm= 3.91D-01 Max= 8.05D-02 + Root I= 3 Norm= 2.60D-01 Max= 8.11D-02 + Root I= 4 Norm= 1.70D-01 Max= 4.59D-02 + Root I= 5 Norm= 1.50D-01 Max= 2.41D-02 + Root I= 6 Norm= 1.50D-01 Max= 2.44D-02 + Root I= 7 Norm= 3.39D-01 Max= 5.73D-02 + Root I= 8 Norm= 3.39D-01 Max= 5.88D-02 + Root I= 9 Norm= 1.91D-01 Max= 9.36D-02 + Root I= 10 Norm= 5.14D-01 Max= 1.44D-01 + New vectors created: 10 + + Right Eigenvector. + + Vector Nr. 21 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 22 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 23 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 24 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 25 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 26 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 27 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 28 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 29 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 30 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 30, NOld= 20, NNew= 10 + Right eigenvalues (eV) at iteration 3 + Root 1 = 8.464268822837 + Root 2 = 11.158263054143 + Root 3 = 13.628486746528 + Root 4 = 14.527403079393 + Root 5 = 16.617033370927 + Root 6 = 16.617033370928 + Root 7 = 18.673150474333 + Root 8 = 18.673150474333 + Root 9 = 19.968883592865 + Root 10 = 20.838412431320 + Norms of the Right Residuals + Root I= 1 Norm= 3.21D-02 Max= 4.46D-03 + Root I= 2 Norm= 1.00D-01 Max= 1.58D-02 + Root I= 3 Norm= 6.19D-02 Max= 1.24D-02 + Root I= 4 Norm= 3.92D-02 Max= 1.15D-02 + Root I= 5 Norm= 4.87D-02 Max= 6.41D-03 + Root I= 6 Norm= 4.87D-02 Max= 6.42D-03 + Root I= 7 Norm= 1.30D-01 Max= 1.75D-02 + Root I= 8 Norm= 1.29D-01 Max= 1.77D-02 + Root I= 9 Norm= 9.28D-02 Max= 2.69D-02 + Root I= 10 Norm= 1.68D-01 Max= 3.43D-02 + New vectors created: 10 + + Right Eigenvector. + + Vector Nr. 31 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 32 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 33 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 34 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 35 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 36 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 37 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 38 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 39 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 40 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 40, NOld= 30, NNew= 10 + Right eigenvalues (eV) at iteration 4 + Root 1 = 8.463569510221 + Root 2 = 11.097828934591 + Root 3 = 13.607840432649 + Root 4 = 14.515739949099 + Root 5 = 16.611569438181 + Root 6 = 16.611569438181 + Root 7 = 18.585038092078 + Root 8 = 18.585038092078 + Root 9 = 19.817600428707 + Root 10 = 20.597541540864 + Norms of the Right Residuals + Root I= 1 Norm= 5.30D-03 Max= 7.60D-04 + Root I= 2 Norm= 1.66D-02 Max= 3.13D-03 + Root I= 3 Norm= 1.20D-02 Max= 1.88D-03 + Root I= 4 Norm= 7.12D-03 Max= 1.48D-03 + Root I= 5 Norm= 8.17D-03 Max= 1.59D-03 + Root I= 6 Norm= 8.16D-03 Max= 1.56D-03 + Root I= 7 Norm= 2.91D-02 Max= 4.20D-03 + Root I= 8 Norm= 2.89D-02 Max= 3.72D-03 + Root I= 9 Norm= 3.07D-02 Max= 5.12D-03 + Root I= 10 Norm= 6.90D-02 Max= 1.26D-02 + New vectors created: 10 + + Right Eigenvector. + + Vector Nr. 41 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 42 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 43 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 44 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 45 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 46 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 47 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 48 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 49 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 50 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 50, NOld= 40, NNew= 10 + Right eigenvalues (eV) at iteration 5 + Root 1 = 8.463209368348 + Root 2 = 11.096042473232 + Root 3 = 13.606349462274 + Root 4 = 14.515294041759 + Root 5 = 16.610793328406 + Root 6 = 16.610793328406 + Root 7 = 18.576314633973 + Root 8 = 18.576314633973 + Root 9 = 19.810904111124 + Root 10 = 20.566448960696 + Norms of the Right Residuals + Root I= 1 Norm= 7.65D-04 Max= 1.12D-04 + Root I= 2 Norm= 2.28D-03 Max= 3.25D-04 + Root I= 3 Norm= 1.78D-03 Max= 3.23D-04 + Root I= 4 Norm= 1.42D-03 Max= 2.13D-04 + Root I= 5 Norm= 1.87D-03 Max= 2.74D-04 + Root I= 6 Norm= 1.86D-03 Max= 2.82D-04 + Root I= 7 Norm= 5.96D-03 Max= 7.35D-04 + Root I= 8 Norm= 6.08D-03 Max= 7.50D-04 + Root I= 9 Norm= 5.53D-03 Max= 1.17D-03 + Root I= 10 Norm= 1.51D-02 Max= 2.23D-03 + New vectors created: 10 + + Right Eigenvector. + + Vector Nr. 51 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 52 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 53 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 54 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 55 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 56 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 57 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 58 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 59 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 60 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 60, NOld= 50, NNew= 10 + Right eigenvalues (eV) at iteration 6 + Root 1 = 8.463154215308 + Root 2 = 11.096008088136 + Root 3 = 13.606276385690 + Root 4 = 14.515316559860 + Root 5 = 16.610751232898 + Root 6 = 16.610751232898 + Root 7 = 18.576026068604 + Root 8 = 18.576026068604 + Root 9 = 19.810427418873 + Root 10 = 20.563723538830 + Norms of the Right Residuals + Root I= 1 Norm= 1.17D-04 Max= 1.72D-05 + Root I= 2 Norm= 3.57D-04 Max= 5.08D-05 + Root I= 3 Norm= 2.55D-04 Max= 6.01D-05 + Root I= 4 Norm= 1.76D-04 Max= 2.54D-05 + Root I= 5 Norm= 4.68D-04 Max= 7.19D-05 + Root I= 6 Norm= 4.05D-04 Max= 6.68D-05 + Root I= 7 Norm= 9.54D-04 Max= 1.45D-04 + Root I= 8 Norm= 9.38D-04 Max= 1.54D-04 + Root I= 9 Norm= 1.16D-03 Max= 2.12D-04 + Root I= 10 Norm= 2.82D-03 Max= 4.73D-04 + New vectors created: 10 + + Right Eigenvector. + + Vector Nr. 61 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 62 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 63 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 64 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 65 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 66 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 67 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 68 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 69 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 70 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 70, NOld= 60, NNew= 10 + Right eigenvalues (eV) at iteration 7 + Root 1 = 8.463145397096 + Root 2 = 11.096029686454 + Root 3 = 13.606280409744 + Root 4 = 14.515305625275 + Root 5 = 16.610769877123 + Root 6 = 16.610769877123 + Root 7 = 18.576011214695 + Root 8 = 18.576011214708 + Root 9 = 19.810415592127 + Root 10 = 20.563695461260 + Norms of the Right Residuals + Root I= 1 Norm= 1.21D-05 Max= 2.00D-06 + Root I= 2 Norm= 6.98D-05 Max= 1.30D-05 + Root I= 3 Norm= 4.69D-05 Max= 1.13D-05 + Root I= 4 Norm= 2.52D-05 Max= 5.22D-06 + Root I= 5 Norm= 1.11D-04 Max= 1.30D-05 + Root I= 6 Norm= 1.11D-04 Max= 1.30D-05 + Root I= 7 Norm= 2.36D-04 Max= 3.06D-05 + Root I= 8 Norm= 2.36D-04 Max= 2.90D-05 + Root I= 9 Norm= 2.10D-04 Max= 3.69D-05 + Root I= 10 Norm= 8.71D-04 Max= 1.22D-04 + New vectors created: 10 + + Right Eigenvector. + + Vector Nr. 71 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 72 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 73 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 74 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 75 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 76 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 77 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 78 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 79 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 80 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 80, NOld= 70, NNew= 10 + Right eigenvalues (eV) at iteration 8 + Root 1 = 8.463144855331 + Root 2 = 11.096039188654 + Root 3 = 13.606284101282 + Root 4 = 14.515304987585 + Root 5 = 16.610780058878 + Root 6 = 16.610780059163 + Root 7 = 18.576011633928 + Root 8 = 18.576011633928 + Root 9 = 19.810426380769 + Root 10 = 20.563669357713 + Norms of the Right Residuals + Root I= 1 Norm= 1.52D-06 Max= 2.11D-07 + Root I= 2 Norm= 1.17D-05 Max= 2.19D-06 + Root I= 3 Norm= 1.05D-05 Max= 1.70D-06 + Root I= 4 Norm= 2.91D-06 Max= 3.90D-07 + Root I= 5 Norm= 2.02D-05 Max= 2.26D-06 + Root I= 6 Norm= 2.02D-05 Max= 2.41D-06 + Root I= 7 Norm= 3.58D-05 Max= 7.36D-06 + Root I= 8 Norm= 5.31D-05 Max= 8.81D-06 + Root I= 9 Norm= 3.10D-05 Max= 5.30D-06 + Root I= 10 Norm= 2.39D-04 Max= 3.68D-05 + New vectors created: 8 + + Right Eigenvector. + + Vector Nr. 81 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 82 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 83 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 84 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 85 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 86 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 87 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 88 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 88, NOld= 80, NNew= 8 + Right eigenvalues (eV) at iteration 9 + Root 1 = 8.463144851181 + Root 2 = 11.096039470492 + Root 3 = 13.606284791520 + Root 4 = 14.515304916477 + Root 5 = 16.610782914436 + Root 6 = 16.610782914694 + Root 7 = 18.576010883860 + Root 8 = 18.576010883937 + Root 9 = 19.810426206936 + Root 10 = 20.563657875876 + Norms of the Right Residuals + Root I= 1 Norm= 1.20D-06 Max= 2.03D-07 + Root I= 2 Norm= 1.36D-06 Max= 2.97D-07 + Root I= 3 Norm= 1.42D-06 Max= 2.40D-07 + Root I= 4 Norm= 2.48D-06 Max= 3.91D-07 + Root I= 5 Norm= 3.38D-06 Max= 3.45D-07 + Root I= 6 Norm= 3.38D-06 Max= 3.97D-07 + Root I= 7 Norm= 9.06D-06 Max= 1.19D-06 + Root I= 8 Norm= 9.06D-06 Max= 1.18D-06 + Root I= 9 Norm= 3.72D-06 Max= 5.37D-07 + Root I= 10 Norm= 4.16D-05 Max= 8.48D-06 + New vectors created: 5 + + Right Eigenvector. + + Vector Nr. 89 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 90 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 91 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 92 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 93 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 93, NOld= 88, NNew= 5 + Right eigenvalues (eV) at iteration 10 + Root 1 = 8.463144851182 + Root 2 = 11.096039460470 + Root 3 = 13.606284766316 + Root 4 = 14.515304916477 + Root 5 = 16.610783409029 + Root 6 = 16.610783409029 + Root 7 = 18.576011116753 + Root 8 = 18.576011116753 + Root 9 = 19.810426206936 + Root 10 = 20.563656832537 + Norms of the Right Residuals + Root I= 1 Norm= 1.20D-06 Max= 2.03D-07 + Root I= 2 Norm= 1.29D-06 Max= 2.57D-07 + Root I= 3 Norm= 1.01D-06 Max= 2.46D-07 + Root I= 4 Norm= 2.48D-06 Max= 3.91D-07 + Root I= 5 Norm= 6.62D-07 Max= 8.16D-08 + Root I= 6 Norm= 6.46D-07 Max= 7.95D-08 + Root I= 7 Norm= 1.60D-06 Max= 2.23D-07 + Root I= 8 Norm= 1.61D-06 Max= 2.37D-07 + Root I= 9 Norm= 3.72D-06 Max= 5.37D-07 + Root I= 10 Norm= 6.11D-06 Max= 1.05D-06 + New vectors created: 4 + + Right Eigenvector. + + Vector Nr. 94 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 95 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 96 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 97 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 97, NOld= 93, NNew= 4 + Right eigenvalues (eV) at iteration 11 + Root 1 = 8.463144851182 + Root 2 = 11.096039460470 + Root 3 = 13.606284766316 + Root 4 = 14.515304916477 + Root 5 = 16.610783497158 + Root 6 = 16.610783498124 + Root 7 = 18.576011339794 + Root 8 = 18.576011341555 + Root 9 = 19.810426206936 + Root 10 = 20.563656832537 + Norms of the Right Residuals + Root I= 1 Norm= 1.20D-06 Max= 2.03D-07 + Root I= 2 Norm= 1.29D-06 Max= 2.57D-07 + Root I= 3 Norm= 1.01D-06 Max= 2.46D-07 + Root I= 4 Norm= 2.48D-06 Max= 3.91D-07 + Root I= 5 Norm= 2.34D-07 Max= 3.70D-08 + Root I= 6 Norm= 2.09D-07 Max= 2.84D-08 + Root I= 7 Norm= 3.66D-07 Max= 3.60D-08 + Root I= 8 Norm= 3.05D-07 Max= 3.78D-08 + Root I= 9 Norm= 3.72D-06 Max= 5.37D-07 + Root I= 10 Norm= 6.11D-06 Max= 1.05D-06 + New vectors created: 4 + + Right Eigenvector. + + Vector Nr. 98 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 99 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 100 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 101 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 101, NOld= 97, NNew= 4 + Right eigenvalues (eV) at iteration 12 + Root 1 = 8.463144851181 + Root 2 = 11.096039460470 + Root 3 = 13.606284766316 + Root 4 = 14.515304916477 + Root 5 = 16.610783502498 + Root 6 = 16.610783505227 + Root 7 = 18.576011414142 + Root 8 = 18.576011419010 + Root 9 = 19.810426206936 + Root 10 = 20.563656832537 + Norms of the Right Residuals + Root I= 1 Norm= 1.20D-06 Max= 2.03D-07 + Root I= 2 Norm= 1.29D-06 Max= 2.57D-07 + Root I= 3 Norm= 1.01D-06 Max= 2.46D-07 + Root I= 4 Norm= 2.48D-06 Max= 3.91D-07 + Root I= 5 Norm= 1.58D-07 Max= 2.72D-08 + Root I= 6 Norm= 1.62D-07 Max= 2.71D-08 + Root I= 7 Norm= 2.01D-07 Max= 2.76D-08 + Root I= 8 Norm= 1.79D-07 Max= 3.07D-08 + Root I= 9 Norm= 3.72D-06 Max= 5.37D-07 + Root I= 10 Norm= 6.11D-06 Max= 1.05D-06 + New vectors created: 4 + + Right Eigenvector. + + Vector Nr. 102 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 103 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 104 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 105 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 105, NOld= 101, NNew= 4 + Right eigenvalues (eV) at iteration 13 + Root 1 = 8.463144851182 + Root 2 = 11.096039460470 + Root 3 = 13.606284766316 + Root 4 = 14.515304916477 + Root 5 = 16.610783504443 + Root 6 = 16.610783505467 + Root 7 = 18.576011418755 + Root 8 = 18.576011418755 + Root 9 = 19.810426206936 + Root 10 = 20.563656832537 + Norms of the Right Residuals + Root I= 1 Norm= 1.20D-06 Max= 2.03D-07 + Root I= 2 Norm= 1.29D-06 Max= 2.57D-07 + Root I= 3 Norm= 1.01D-06 Max= 2.46D-07 + Root I= 4 Norm= 2.48D-06 Max= 3.91D-07 + Root I= 5 Norm= 1.50D-07 Max= 2.54D-08 + Root I= 6 Norm= 1.63D-07 Max= 2.65D-08 + Root I= 7 Norm= 1.73D-07 Max= 2.87D-08 + Root I= 8 Norm= 1.33D-07 Max= 2.73D-08 + Root I= 9 Norm= 3.72D-06 Max= 5.37D-07 + Root I= 10 Norm= 6.11D-06 Max= 1.05D-06 + New vectors created: 1 + + Right Eigenvector. + + Vector Nr. 106 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 106, NOld= 105, NNew= 1 + Right eigenvalues (eV) at iteration 14 + Root 1 = 8.463144851181 + Root 2 = 11.096039460470 + Root 3 = 13.606284766316 + Root 4 = 14.515304916477 + Root 5 = 16.610783504443 + Root 6 = 16.610783505467 + Root 7 = 18.576011418530 + Root 8 = 18.576011420506 + Root 9 = 19.810426206936 + Root 10 = 20.563656832537 + Norms of the Right Residuals + Root I= 1 Norm= 1.20D-06 Max= 2.03D-07 + Root I= 2 Norm= 1.29D-06 Max= 2.57D-07 + Root I= 3 Norm= 1.01D-06 Max= 2.46D-07 + Root I= 4 Norm= 2.48D-06 Max= 3.91D-07 + Root I= 5 Norm= 1.50D-07 Max= 2.54D-08 + Root I= 6 Norm= 1.63D-07 Max= 2.65D-08 + Root I= 7 Norm= 1.65D-07 Max= 2.29D-08 + Root I= 8 Norm= 1.50D-07 Max= 2.51D-08 + Root I= 9 Norm= 3.72D-06 Max= 5.37D-07 + Root I= 10 Norm= 6.11D-06 Max= 1.05D-06 + New vectors created: 2 + + Right Eigenvector. + + Vector Nr. 107 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 108 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 108, NOld= 106, NNew= 2 + Right eigenvalues (eV) at iteration 15 + Root 1 = 8.463144851181 + Root 2 = 11.096039460470 + Root 3 = 13.606284766316 + Root 4 = 14.515304916477 + Root 5 = 16.610783504443 + Root 6 = 16.610783505467 + Root 7 = 18.576011420365 + Root 8 = 18.576011421209 + Root 9 = 19.810426206936 + Root 10 = 20.563656832537 + Norms of the Right Residuals + Root I= 1 Norm= 1.20D-06 Max= 2.03D-07 + Root I= 2 Norm= 1.29D-06 Max= 2.57D-07 + Root I= 3 Norm= 1.01D-06 Max= 2.46D-07 + Root I= 4 Norm= 2.48D-06 Max= 3.91D-07 + Root I= 5 Norm= 1.50D-07 Max= 2.54D-08 + Root I= 6 Norm= 1.63D-07 Max= 2.65D-08 + Root I= 7 Norm= 1.87D-07 Max= 2.59D-08 + Root I= 8 Norm= 1.81D-07 Max= 3.30D-08 + Root I= 9 Norm= 3.72D-06 Max= 5.37D-07 + Root I= 10 Norm= 6.11D-06 Max= 1.05D-06 + New vectors created: 2 + + Right Eigenvector. + + Vector Nr. 109 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 110 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 110, NOld= 108, NNew= 2 + Right eigenvalues (eV) at iteration 16 + Root 1 = 8.463144851181 + Root 2 = 11.096039460470 + Root 3 = 13.606284766316 + Root 4 = 14.515304916477 + Root 5 = 16.610783504443 + Root 6 = 16.610783505467 + Root 7 = 18.576011421266 + Root 8 = 18.576011421266 + Root 9 = 19.810426206936 + Root 10 = 20.563656832537 + Norms of the Right Residuals + Root I= 1 Norm= 1.20D-06 Max= 2.03D-07 + Root I= 2 Norm= 1.29D-06 Max= 2.57D-07 + Root I= 3 Norm= 1.01D-06 Max= 2.46D-07 + Root I= 4 Norm= 2.48D-06 Max= 3.91D-07 + Root I= 5 Norm= 1.50D-07 Max= 2.54D-08 + Root I= 6 Norm= 1.63D-07 Max= 2.65D-08 + Root I= 7 Norm= 1.40D-07 Max= 2.02D-08 + Root I= 8 Norm= 1.28D-07 Max= 2.32D-08 + Root I= 9 Norm= 3.72D-06 Max= 5.37D-07 + Root I= 10 Norm= 6.11D-06 Max= 1.05D-06 + New vectors created: 0 + Final Eigenvalues for Irrep 1: + Root Hartree eV nm + 1 0.311014864021 8.463144851181 146.498954847372 + 2 0.407771964754 11.096039460470 111.737334734340 + 3 0.500021786326 13.606284766316 91.122734582870 + 4 0.533427663617 14.515304916477 85.416178478801 + 5 0.610435088109 16.610783504443 74.640782301954 + 6 0.610435088147 16.610783505467 74.640782297350 + 7 0.682655888304 18.576011421266 66.744245968787 + 8 0.682655888304 18.576011421266 66.744245968787 + 9 0.728019798938 19.810426206936 62.585320601830 + 10 0.755700516297 20.563656832537 60.292869381978 + + ============================================== + + EOM-CCSD transition properties + + ============================================== + + Excitation energies and oscillator strengths: + + ---------------------------------------------- + Excited State 1: Singlet-A 8.4631 eV 146.50 nm f=? + Right Eigenvector + Alpha Singles Amplitudes + I SymI A SymA Value + 1 1 2 1 0.689569 + Beta Singles Amplitudes + I SymI A SymA Value + 1 1 2 1 0.689569 + Alpha-Beta Doubles Amplitudes + I SymI J SymJ A SymA B SymB Value + 1 1 1 1 2 1 7 1 -0.119755 + 1 1 1 1 7 1 2 1 -0.119755 + + ---------------------------------------------- + Excited State 2: Singlet-A 11.0960 eV 111.74 nm f=? + Right Eigenvector + Alpha Singles Amplitudes + I SymI A SymA Value + 1 1 3 1 -0.247074 + 1 1 7 1 -0.160275 + Beta Singles Amplitudes + I SymI A SymA Value + 1 1 3 1 -0.247074 + 1 1 7 1 -0.160275 + Alpha-Beta Doubles Amplitudes + I SymI J SymJ A SymA B SymB Value + 1 1 1 1 2 1 2 1 0.837448 + 1 1 1 1 2 1 4 1 -0.221420 + 1 1 1 1 4 1 2 1 -0.221420 + + ---------------------------------------------- + Excited State 3: Singlet-A 13.6063 eV 91.12 nm f=? + Right Eigenvector + Alpha Singles Amplitudes + I SymI A SymA Value + 1 1 3 1 -0.618821 + Beta Singles Amplitudes + I SymI A SymA Value + 1 1 3 1 -0.618821 + Alpha-Beta Doubles Amplitudes + I SymI J SymJ A SymA B SymB Value + 1 1 1 1 2 1 2 1 -0.415168 + 1 1 1 1 3 1 3 1 -0.100636 + 1 1 1 1 4 1 4 1 0.134132 + + ---------------------------------------------- + Excited State 4: Singlet-A 14.5153 eV 85.42 nm f=? + Right Eigenvector + Alpha Singles Amplitudes + I SymI A SymA Value + 1 1 4 1 -0.604407 + Beta Singles Amplitudes + I SymI A SymA Value + 1 1 4 1 -0.604407 + Alpha-Beta Doubles Amplitudes + I SymI J SymJ A SymA B SymB Value + 1 1 1 1 2 1 3 1 -0.338011 + 1 1 1 1 3 1 2 1 -0.338011 + + ---------------------------------------------- + Excited State 5: Singlet-A 16.6108 eV 74.64 nm f=? + Right Eigenvector + Alpha Singles Amplitudes + I SymI A SymA Value + 1 1 5 1 0.288988 + 1 1 6 1 0.615978 + Beta Singles Amplitudes + I SymI A SymA Value + 1 1 5 1 0.288988 + 1 1 6 1 0.615978 + Alpha-Beta Doubles Amplitudes + I SymI J SymJ A SymA B SymB Value + 1 1 1 1 2 1 8 1 -0.106176 + 1 1 1 1 2 1 9 1 -0.122062 + 1 1 1 1 8 1 2 1 -0.106176 + 1 1 1 1 9 1 2 1 -0.122062 + + ---------------------------------------------- + Excited State 6: Singlet-A 16.6108 eV 74.64 nm f=? + Right Eigenvector + Alpha Singles Amplitudes + I SymI A SymA Value + 1 1 5 1 -0.449050 + 1 1 6 1 0.511172 + Beta Singles Amplitudes + I SymI A SymA Value + 1 1 5 1 -0.449050 + 1 1 6 1 0.511172 + Alpha-Beta Doubles Amplitudes + I SymI J SymJ A SymA B SymB Value + 1 1 1 1 2 1 9 1 -0.146124 + 1 1 1 1 9 1 2 1 -0.146124 + + ---------------------------------------------- + Excited State 7: Singlet-A 18.5760 eV 66.74 nm f=? + Right Eigenvector + Alpha Singles Amplitudes + I SymI A SymA Value + 1 1 8 1 0.467116 + Beta Singles Amplitudes + I SymI A SymA Value + 1 1 8 1 0.467116 + Alpha-Beta Doubles Amplitudes + I SymI J SymJ A SymA B SymB Value + 1 1 1 1 2 1 5 1 -0.469824 + 1 1 1 1 2 1 6 1 -0.172441 + 1 1 1 1 4 1 5 1 0.147248 + 1 1 1 1 5 1 2 1 -0.469824 + 1 1 1 1 5 1 4 1 0.147248 + 1 1 1 1 6 1 2 1 -0.172441 + + ---------------------------------------------- + Excited State 8: Singlet-A 18.5760 eV 66.74 nm f=? + Right Eigenvector + Alpha Singles Amplitudes + I SymI A SymA Value + 1 1 8 1 -0.306496 + 1 1 9 1 0.354223 + Beta Singles Amplitudes + I SymI A SymA Value + 1 1 8 1 -0.306496 + 1 1 9 1 0.354223 + Alpha-Beta Doubles Amplitudes + I SymI J SymJ A SymA B SymB Value + 1 1 1 1 2 1 5 1 0.418552 + 1 1 1 1 2 1 6 1 -0.274381 + 1 1 1 1 4 1 5 1 -0.131179 + 1 1 1 1 5 1 2 1 0.418552 + 1 1 1 1 5 1 4 1 -0.131179 + 1 1 1 1 6 1 2 1 -0.274381 + + ---------------------------------------------- + Excited State 9: Singlet-A 19.8104 eV 62.59 nm f=? + Right Eigenvector + Alpha Singles Amplitudes + I SymI A SymA Value + 1 1 4 1 -0.338492 + Beta Singles Amplitudes + I SymI A SymA Value + 1 1 4 1 -0.338492 + Alpha-Beta Doubles Amplitudes + I SymI J SymJ A SymA B SymB Value + 1 1 1 1 2 1 3 1 0.552673 + 1 1 1 1 3 1 2 1 0.552673 + 1 1 1 1 3 1 4 1 -0.223435 + 1 1 1 1 4 1 3 1 -0.223435 + + ---------------------------------------------- + Excited State 10: Singlet-A 20.5637 eV 60.29 nm f=? + Right Eigenvector + Alpha Singles Amplitudes + I SymI A SymA Value + 1 1 7 1 -0.586673 + Beta Singles Amplitudes + I SymI A SymA Value + 1 1 7 1 -0.586673 + Alpha-Beta Doubles Amplitudes + I SymI J SymJ A SymA B SymB Value + 1 1 1 1 2 1 2 1 -0.304315 + 1 1 1 1 2 1 4 1 -0.232544 + 1 1 1 1 4 1 2 1 -0.232544 + 1 1 1 1 4 1 4 1 0.223590 + Total Energy, E(EOM-CCSD) = -0.299487352747 + SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=2 NState= 10 LETran= 350. + Discarding MO integrals. + Leave Link 913 at Fri Dec 4 12:37:04 2020, MaxMem= 33554432 cpu: 7.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l108.exe) + Variable Step Value + -------- ---- ----------- + 1 23 3.118048 + Leave Link 108 at Fri Dec 4 12:37:04 2020, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe) + --------------------------------------------------------------------------------------------------- + Z-MATRIX (ANGSTROMS AND DEGREES) + CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J + --------------------------------------------------------------------------------------------------- + 1 1 H + 2 2 H 1 1.650000( 1) + --------------------------------------------------------------------------------------------------- + Z-Matrix orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 0.000000 0.000000 1.650000 + --------------------------------------------------------------------- + Symmetry turned off by external request. + Stoichiometry H2 + Framework group D*H[C*(H.H)] + Deg. of freedom 1 + Full point group D*H NOp 8 + Rotational constants (GHZ): 0.0000000 368.3784024 368.3784024 + Leave Link 202 at Fri Dec 4 12:37:04 2020, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) + Standard basis: CC-pVQZ (6D, 10F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + 70 basis functions, 74 primitive gaussians, 70 cartesian basis functions + 1 alpha electrons 1 beta electrons + nuclear repulsion energy 0.3207134598 Hartrees. + IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 + IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 + NAtoms= 2 NActive= 2 NUniq= 2 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 1 integral format. + Two-electron integral symmetry is turned off. + Leave Link 301 at Fri Dec 4 12:37:04 2020, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + NBasis= 70 RedAO= T EigKep= 1.14D-03 NBF= 70 + NBsUse= 70 1.00D-06 EigRej= -1.00D+00 NBFU= 70 + Leave Link 302 at Fri Dec 4 12:37:04 2020, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l308.exe) + Leave Link 308 at Fri Dec 4 12:37:04 2020, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Fri Dec 4 12:37:04 2020, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) + Initial guess from the checkpoint file: "./Gau-33080.chk" + B after Tr= 0.000000 0.000000 0.047243 + Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. + Guess basis will be translated and rotated to current coordinates. + JPrj=2 DoOrth=T DoCkMO=T. + Generating alternative initial guess. + ExpMin= 8.99D-02 ExpMax= 8.26D+01 ExpMxC= 8.26D+01 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 + Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Harris En= -1.05192147656193 + Leave Link 401 at Fri Dec 4 12:37:05 2020, MaxMem= 33554432 cpu: 0.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe) + Closed shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + Two-electron integral symmetry not used. + Keep R1 ints in memory in canonical form, NReq=5071905. + IVT= 34094 IEndB= 34094 NGot= 33554432 MDV= 30431484 + LenX= 30431484 LenY= 30426143 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 2485 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + + Cycle 1 Pass 1 IDiag 1: + E=-0.978384303513608 + DIIS: error= 2.33D-03 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin=-0.978384303513608 IErMin= 1 ErrMin= 2.33D-03 + ErrMax= 2.33D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.20D-05 BMatP= 3.20D-05 + IDIUse=3 WtCom= 9.77D-01 WtEn= 2.33D-02 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 1.771 Goal= None Shift= 0.000 + GapD= 1.771 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. + RMSDP=6.94D-05 MaxDP=1.58D-03 OVMax= 4.64D-03 + + Cycle 2 Pass 1 IDiag 1: + E=-0.978433277938919 Delta-E= -0.000048974425 Rises=F Damp=F + DIIS: error= 3.62D-04 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin=-0.978433277938919 IErMin= 2 ErrMin= 3.62D-04 + ErrMax= 3.62D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.45D-07 BMatP= 3.20D-05 + IDIUse=3 WtCom= 9.96D-01 WtEn= 3.62D-03 + Coeff-Com: -0.141D+00 0.114D+01 + Coeff-En: 0.000D+00 0.100D+01 + Coeff: -0.141D+00 0.114D+01 + Gap= 0.426 Goal= None Shift= 0.000 + RMSDP=2.46D-05 MaxDP=5.64D-04 DE=-4.90D-05 OVMax= 1.18D-03 + + Cycle 3 Pass 1 IDiag 1: + E=-0.978435389070773 Delta-E= -0.000002111132 Rises=F Damp=F + DIIS: error= 2.99D-05 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin=-0.978435389070773 IErMin= 3 ErrMin= 2.99D-05 + ErrMax= 2.99D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.20D-08 BMatP= 7.45D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.255D-01-0.252D+00 0.123D+01 + Coeff: 0.255D-01-0.252D+00 0.123D+01 + Gap= 0.426 Goal= None Shift= 0.000 + RMSDP=5.69D-06 MaxDP=1.50D-04 DE=-2.11D-06 OVMax= 1.85D-04 + + Cycle 4 Pass 1 IDiag 1: + E=-0.978435430128987 Delta-E= -0.000000041058 Rises=F Damp=F + DIIS: error= 2.50D-06 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin=-0.978435430128987 IErMin= 4 ErrMin= 2.50D-06 + ErrMax= 2.50D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.43D-11 BMatP= 1.20D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.308D-02 0.338D-01-0.215D+00 0.118D+01 + Coeff: -0.308D-02 0.338D-01-0.215D+00 0.118D+01 + Gap= 0.426 Goal= None Shift= 0.000 + RMSDP=6.27D-07 MaxDP=1.75D-05 DE=-4.11D-08 OVMax= 1.35D-05 + + Cycle 5 Pass 1 IDiag 1: + E=-0.978435430361822 Delta-E= -0.000000000233 Rises=F Damp=F + DIIS: error= 1.21D-07 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin=-0.978435430361822 IErMin= 5 ErrMin= 1.21D-07 + ErrMax= 1.21D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.47D-13 BMatP= 8.43D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.251D-03-0.290D-02 0.197D-01-0.137D+00 0.112D+01 + Coeff: 0.251D-03-0.290D-02 0.197D-01-0.137D+00 0.112D+01 + Gap= 0.426 Goal= None Shift= 0.000 + RMSDP=2.61D-08 MaxDP=7.00D-07 DE=-2.33D-10 OVMax= 4.37D-07 + + Cycle 6 Pass 1 IDiag 1: + E=-0.978435430362135 Delta-E= 0.000000000000 Rises=F Damp=F + DIIS: error= 7.17D-09 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin=-0.978435430362135 IErMin= 6 ErrMin= 7.17D-09 + ErrMax= 7.17D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.64D-16 BMatP= 1.47D-13 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.241D-04 0.280D-03-0.195D-02 0.146D-01-0.146D+00 0.113D+01 + Coeff: -0.241D-04 0.280D-03-0.195D-02 0.146D-01-0.146D+00 0.113D+01 + Gap= 0.426 Goal= None Shift= 0.000 + RMSDP=1.18D-09 MaxDP=1.62D-08 DE=-3.13D-13 OVMax= 2.79D-08 + + SCF Done: E(RHF) = -0.978435430362 A.U. after 6 cycles + NFock= 6 Conv=0.12D-08 -V/T= 2.3918 + KE= 7.029889869351D-01 PE=-2.456399274062D+00 EE= 4.542613970137D-01 + Leave Link 502 at Fri Dec 4 12:37:06 2020, MaxMem= 33554432 cpu: 0.3 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) + Range of M.O.s used for correlation: 1 70 + NBasis= 70 NAE= 1 NBE= 1 NFC= 0 NFV= 0 + NROrb= 70 NOA= 1 NOB= 1 NVA= 69 NVB= 69 + + **** Warning!!: The largest alpha MO coefficient is 0.12550523D+02 + + Leave Link 801 at Fri Dec 4 12:37:06 2020, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l914.exe) + RHF ground state + Change in basis so generating new CIS guesses. + MDV= 33554432 DFT=F DoStab=F Mixed=F DoRPA=F DoScal=F NonHer=F + Keep R1, R2, and R3 ints in memory in canonical form, NReq=11207707. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 2485 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Making orbital integer symmetry assigments: + 40 initial guesses have been made. + Convergence on wavefunction: 0.001000000000000 + Davidson Disk Diagonalization: ConvIn= 1.00D-03 SkipCon=T Conv= 1.00D-03. + Max sub-space: 200 roots to seek: 40 dimension of matrix: 138 + Iteration 1 Dimension 40 NMult 0 NNew 40 + CISAX will form 40 AO SS matrices at one time. + NMat= 40 NSing= 40 JSym2X= 0. + New state 4 was old state 5 + New state 5 was old state 4 + New state 7 was old state 8 + New state 8 was old state 7 + Excitation Energies [eV] at current iteration: + Root 1 : 7.621001533245938 + Root 2 : 12.735834327011050 + Root 3 : 14.577992061444410 + Root 4 : 16.064636571097120 + Root 5 : 16.064636571097130 + Root 6 : 19.172482521804540 + Root 7 : 20.744085401462470 + Root 8 : 20.744085401462510 + Root 9 : 28.277262354828120 + Root 10 : 35.013935091686300 + Root 11 : 36.232227667029840 + Root 12 : 46.385988764617890 + Root 13 : 50.221306353870590 + Root 14 : 50.221306353871430 + Root 15 : 53.519693252546400 + Root 16 : 53.519693252546430 + Root 17 : 54.150159122615760 + Root 18 : 54.150159122615880 + Root 19 : 55.634406733752980 + Root 20 : 55.634406733753040 + Root 21 : 60.293943804744250 + Root 22 : 60.293943804744470 + Root 23 : 61.392012952420640 + Root 24 : 66.544720679300650 + Root 25 : 71.254442982090100 + Root 26 : 71.254442982090400 + Root 27 : 83.754452947539450 + Root 28 : 85.174239211003520 + Root 29 : 93.914473434174310 + Root 30 : 119.768434726955100 + Root 31 : 119.768434726956600 + Root 32 : 123.443068149433300 + Root 33 : 123.443068149434100 + Root 34 : 126.066481551603500 + Root 35 : 129.917799449628000 + Root 36 : 156.590879965742400 + Root 37 : 156.590879965743200 + Root 38 : 158.334200220848400 + Root 39 : 161.069625437817600 + Root 40 : 161.069625437818000 + Iteration 2 Dimension 63 NMult 40 NNew 23 + CISAX will form 23 AO SS matrices at one time. + NMat= 23 NSing= 23 JSym2X= 0. + Root 1 has converged. + Root 2 has converged. + Root 3 has converged. + Root 4 not converged, maximum delta is 0.482101083480705 + Root 5 not converged, maximum delta is 0.482101083480705 + Root 6 has converged. + Root 7 not converged, maximum delta is 0.524861210323704 + Root 8 not converged, maximum delta is 0.524861210323704 + Root 9 has converged. + Root 10 has converged. + Excitation Energies [eV] at current iteration: + Root 1 : 7.620956648536755 Change is -0.000044884709183 + Root 2 : 12.735799126258590 Change is -0.000035200752462 + Root 3 : 14.577911213207640 Change is -0.000080848236772 + Root 4 : 16.064626868176740 Change is -0.000009702920374 + Root 5 : 16.064626868176790 Change is -0.000009702920338 + Root 6 : 19.172460897476480 Change is -0.000021624328062 + Root 7 : 20.744072237678780 Change is -0.000013163783683 + Root 8 : 20.744072237678900 Change is -0.000013163783608 + Root 9 : 28.277225655180640 Change is -0.000036699647479 + Root 10 : 35.013806809631850 Change is -0.000128282054451 + Root 11 : 36.232112681134470 Change is -0.000114985895371 + Root 12 : 46.385837827605440 Change is -0.000150937012445 + Root 13 : 50.221144741443080 Change is -0.000161612427509 + Root 14 : 50.221144741443160 Change is -0.000161612428264 + Root 15 : 53.519600199841250 Change is -0.000093052705183 + Root 16 : 53.519600199841260 Change is -0.000093052705134 + Root 17 : 54.150065644303130 Change is -0.000093478312747 + Root 18 : 54.150065644303180 Change is -0.000093478312584 + Root 19 : 55.634258020893240 Change is -0.000148712859802 + Root 20 : 55.634258020893260 Change is -0.000148712859717 + Root 21 : 60.293705812329290 Change is -0.000237992415183 + Root 22 : 60.293705812329390 Change is -0.000237992414869 + Root 23 : 61.391906408275080 Change is -0.000106544145552 + Root 24 : 66.544601513880960 Change is -0.000119165419695 + Root 25 : 71.254167526443200 Change is -0.000275455646893 + Root 26 : 71.254167526443300 Change is -0.000275455647099 + Root 27 : 83.753694840195720 Change is -0.000758107343726 + Root 28 : 85.173639956854460 Change is -0.000599254149071 + Root 29 : 93.913941196116350 Change is -0.000532238057950 + Root 30 : 119.767858089954200 Change is -0.000576637000886 + Root 31 : 119.767858089955600 Change is -0.000576637000958 + Root 32 : 123.442490067501800 Change is -0.000578081931531 + Root 33 : 123.442490067502200 Change is -0.000578081931845 + Root 34 : 126.065840581093300 Change is -0.000640970510255 + Root 35 : 129.917287852242600 Change is -0.000511597385412 + Root 36 : 156.590855795110100 Change is -0.000024170633010 + Root 37 : 156.590855795110300 Change is -0.000024170632116 + Root 38 : 158.334143309965400 Change is -0.000056910883004 + Root 39 : 161.069621587340100 Change is -0.000003850477478 + Root 40 : 161.069621587340400 Change is -0.000003850477574 + Convergence achieved on expansion vectors. + *********************************************************************** + Excited states from singles matrix: + *********************************************************************** + + 1PDM for each excited state written to RWF 633 + Ground to excited state transition densities written to RWF 633 + Ground to excited state transition electric dipole moments (Au): + state X Y Z Dip. S. Osc. + 1 0.0000 0.0000 2.3512 5.5281 1.0322 + 2 0.0000 0.0000 0.0000 0.0000 0.0000 + 3 0.0000 0.0000 -0.3367 0.1134 0.0405 + 4 -0.4730 1.3771 0.0000 2.1200 0.8344 + 5 1.3771 0.4730 0.0000 2.1200 0.8344 + 6 0.0000 0.0000 0.0000 0.0000 0.0000 + 7 0.0000 0.0000 0.0000 0.0000 0.0000 + 8 0.0000 0.0000 0.0000 0.0000 0.0000 + 9 0.0000 0.0000 0.2160 0.0466 0.0323 + 10 0.0000 0.0000 0.0000 0.0000 0.0000 + Ground to excited state transition velocity dipole moments (Au): + state X Y Z Dip. S. Osc. + 1 0.0000 0.0000 -0.3832 0.1468 0.3495 + 2 0.0000 0.0000 0.0000 0.0000 0.0000 + 3 0.0000 0.0000 0.0148 0.0002 0.0003 + 4 0.2049 -0.5966 0.0000 0.3979 0.4493 + 5 -0.5966 -0.2049 0.0000 0.3979 0.4493 + 6 0.0000 0.0000 0.0000 0.0000 0.0000 + 7 0.0000 0.0000 0.0000 0.0000 0.0000 + 8 0.0000 0.0000 0.0000 0.0000 0.0000 + 9 0.0000 0.0000 -0.2475 0.0612 0.0393 + 10 0.0000 0.0000 0.0000 0.0000 0.0000 + Ground to excited state transition magnetic dipole moments (Au): + state X Y Z + 1 0.0000 0.0000 0.0000 + 2 0.0000 0.0000 0.0000 + 3 0.0000 0.0000 0.0000 + 4 0.9300 0.3194 0.0000 + 5 0.3194 -0.9300 0.0000 + 6 0.0000 0.0000 0.0000 + 7 -0.6428 -0.0225 0.0000 + 8 -0.0225 0.6428 0.0000 + 9 0.0000 0.0000 0.0000 + 10 0.0000 0.0000 0.0000 + Ground to excited state transition velocity quadrupole moments (Au): + state XX YY ZZ XY XZ YZ + 1 0.0000 0.0000 -1.1947 0.0000 0.0000 0.0000 + 2 -0.8782 -0.8782 -0.7270 0.0000 0.0000 0.0000 + 3 0.0000 0.0000 0.0461 0.0000 0.0000 0.0000 + 4 0.0000 0.0000 0.0000 0.0000 0.3194 -0.9300 + 5 0.0000 0.0000 0.0000 0.0000 -0.9300 -0.3194 + 6 -0.2951 -0.2951 2.0516 0.0000 0.0000 0.0000 + 7 0.0000 0.0000 0.0000 0.0000 -0.0481 1.3735 + 8 0.0000 0.0000 0.0000 0.0000 1.3735 0.0481 + 9 0.0000 0.0000 -0.7716 0.0000 0.0000 0.0000 + 10 0.2899 0.2899 0.1112 0.0000 0.0000 0.0000 + <0|del|b> * + <0|del|b> * + Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss) + state XX YY ZZ R(velocity) E-M Angle + 1 0.0000 0.0000 0.0000 0.0000 90.00 + 2 0.0000 0.0000 0.0000 0.0000 90.00 + 3 0.0000 0.0000 0.0000 0.0000 90.00 + 4 0.0000 0.0000 0.0000 0.0000 90.00 + 5 0.0000 0.0000 0.0000 0.0000 90.00 + 6 0.0000 0.0000 0.0000 0.0000 90.00 + 7 0.0000 0.0000 0.0000 0.0000 90.00 + 8 0.0000 0.0000 0.0000 0.0000 90.00 + 9 0.0000 0.0000 0.0000 0.0000 90.00 + 10 0.0000 0.0000 0.0000 0.0000 90.00 + 1/2[<0|r|b>* + (<0|rxdel|b>*)*] + Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss) + state XX YY ZZ R(length) + 1 0.0000 0.0000 0.0000 0.0000 + 2 0.0000 0.0000 0.0000 0.0000 + 3 0.0000 0.0000 0.0000 0.0000 + 4 311.0723 -311.0745 0.0000 -0.0007 + 5 -311.0745 311.0723 0.0000 -0.0007 + 6 0.0000 0.0000 0.0000 0.0000 + 7 0.0000 0.0000 0.0000 0.0000 + 8 0.0000 0.0000 0.0000 0.0000 + 9 0.0000 0.0000 0.0000 0.0000 + 10 0.0000 0.0000 0.0000 0.0000 + 1/2[<0|del|b>* + (<0|r|b>*)*] (Au) + state X Y Z Dip. S. Osc.(frdel) + 1 0.0000 0.0000 -0.9009 0.9009 0.6006 + 2 0.0000 0.0000 0.0000 0.0000 0.0000 + 3 0.0000 0.0000 -0.0050 0.0050 0.0033 + 4 -0.0969 -0.8215 0.0000 0.9184 0.6123 + 5 -0.8215 -0.0969 0.0000 0.9184 0.6123 + 6 0.0000 0.0000 0.0000 0.0000 0.0000 + 7 0.0000 0.0000 0.0000 0.0000 0.0000 + 8 0.0000 0.0000 0.0000 0.0000 0.0000 + 9 0.0000 0.0000 -0.0534 0.0534 0.0356 + 10 0.0000 0.0000 0.0000 0.0000 0.0000 + + Excitation energies and oscillator strengths: + + Excited state symmetry could not be determined. + Excited State 1: Singlet-?Sym 7.6210 eV 162.69 nm f=1.0322 =0.000 + 1 -> 2 0.70397 + + Excited state symmetry could not be determined. + Excited State 2: Singlet-?Sym 12.7358 eV 97.35 nm f=0.0000 =0.000 + 1 -> 3 0.70687 + + Excited state symmetry could not be determined. + Excited State 3: Singlet-?Sym 14.5779 eV 85.05 nm f=0.0405 =0.000 + 1 -> 4 0.70381 + + Excited state symmetry could not be determined. + Excited State 4: Singlet-?Sym 16.0646 eV 77.18 nm f=0.8344 =0.000 + 1 -> 5 0.61237 + 1 -> 6 -0.35343 + + Excited state symmetry could not be determined. + Excited State 5: Singlet-?Sym 16.0646 eV 77.18 nm f=0.8344 =0.000 + 1 -> 5 0.35343 + 1 -> 6 0.61237 + + Excited state symmetry could not be determined. + Excited State 6: Singlet-?Sym 19.1725 eV 64.67 nm f=0.0000 =0.000 + 1 -> 7 0.70619 + + Excited state symmetry could not be determined. + Excited State 7: Singlet-?Sym 20.7441 eV 59.77 nm f=0.0000 =0.000 + 1 -> 8 0.67474 + 1 -> 9 -0.21083 + + Excited state symmetry could not be determined. + Excited State 8: Singlet-?Sym 20.7441 eV 59.77 nm f=0.0000 =0.000 + 1 -> 8 0.21083 + 1 -> 9 0.67474 + + Excited state symmetry could not be determined. + Excited State 9: Singlet-?Sym 28.2772 eV 43.85 nm f=0.0323 =0.000 + 1 -> 10 0.70540 + + Excited state symmetry could not be determined. + Excited State 10: Singlet-?Sym 35.0138 eV 35.41 nm f=0.0000 =0.000 + 1 -> 11 0.70600 + This state for optimization and/or second-order correction. + Total Energy, E(CIS) = 0.308298349483 + Copying the excited state density for this state as the 1-particle RhoCI density. + SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 10 LETran= 190. + Leave Link 914 at Fri Dec 4 12:37:10 2020, MaxMem= 33554432 cpu: 0.6 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) + Windowed orbitals will be sorted by symmetry type. + Range of M.O.s used for correlation: 1 70 + NBasis= 70 NAE= 1 NBE= 1 NFC= 0 NFV= 0 + NROrb= 70 NOA= 1 NOB= 1 NVA= 69 NVB= 69 + + **** Warning!!: The largest alpha MO coefficient is 0.12550523D+02 + + Leave Link 801 at Fri Dec 4 12:37:10 2020, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe) + Closed-shell transformation, MDV= 33554432 ITran=4 ISComp=1. + Semi-Direct transformation. + ModeAB= 2 MOrb= 1 LenV= 33275809 + LASXX= 166635 LTotXX= 166635 LenRXX= 166635 + LTotAB= 173881 MaxLAS= 173950 LenRXY= 173950 + NonZer= 333270 LenScr= 917504 LnRSAI= 0 + LnScr1= 0 LExtra= 0 Total= 1258089 + MaxDsk= -1 SrtSym= F ITran= 4 + DoSDTr: NPSUse= 1 + JobTyp=0 Pass 1: I= 1 to 1. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Complete sort for second half transformation. + Second half transformation complete. + Spin components of T(2) and E(2): + alpha-alpha T2 = 0.0000000000D+00 E2= 0.0000000000D+00 + alpha-beta T2 = 0.3409098793D-01 E2= -0.4416585354D-01 + beta-beta T2 = 0.0000000000D+00 E2= 0.0000000000D+00 + ANorm= 0.1016902644D+01 + E2 = -0.4416585354D-01 EUMP2 = -0.10226012838997D+01 + Leave Link 804 at Fri Dec 4 12:37:12 2020, MaxMem= 33554432 cpu: 0.3 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe) + CIDS: MDV= 33554432. + IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0 + Using DD3R+UMP44R for 1st iteration, S=T. + Using DD4RQ for 2nd and later iterations. + Keep R2 and R3 ints in memory in canonical form, NReq=8119048. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 2485 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Coupled Cluster theory with single and double substitutions + =========================================================== + Iterations= 50 Convergence= 0.100D-07 + Iteration Nr. 1 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + MP4(R+Q)= 0.15056576D-02 + Maximum subspace dimension= 5 + Norm of the A-vectors is 8.3296064D-02 conv= 1.00D-06. + RLE energy= -0.0590213664 + E3= -0.12652347D-01 EUMP3= -0.10352536313D+01 + E4(DQ)= -0.62000366D-02 UMP4(DQ)= -0.10414536679D+01 + E4(SDQ)= -0.72458670D-02 UMP4(SDQ)= -0.10424994982D+01 + VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: + DE(Corr)= -0.55282303E-01 E(Corr)= -1.0337177334 + NORM(A)= 0.10396225D+01 + Iteration Nr. 2 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Norm of the A-vectors is 4.0059759D-02 conv= 1.00D-06. + RLE energy= -0.0710887818 + DE(Corr)= -0.64665926E-01 E(CORR)= -1.0431013559 Delta=-9.38D-03 + NORM(A)= 0.10645505D+01 + Iteration Nr. 3 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Norm of the A-vectors is 5.5846459D-03 conv= 1.00D-06. + RLE energy= -0.0708194239 + DE(Corr)= -0.70610303E-01 E(CORR)= -1.0490457339 Delta=-5.94D-03 + NORM(A)= 0.10657857D+01 + Iteration Nr. 4 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Norm of the A-vectors is 1.5227477D-03 conv= 1.00D-06. + RLE energy= -0.0712238393 + DE(Corr)= -0.70996732E-01 E(CORR)= -1.0494321625 Delta=-3.86D-04 + NORM(A)= 0.10668537D+01 + Iteration Nr. 5 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Norm of the A-vectors is 1.9761643D-04 conv= 1.00D-06. + RLE energy= -0.0711707773 + DE(Corr)= -0.71197510E-01 E(CORR)= -1.0496329407 Delta=-2.01D-04 + NORM(A)= 0.10667411D+01 + Iteration Nr. 6 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Norm of the A-vectors is 3.2371474D-05 conv= 1.00D-06. + RLE energy= -0.0711742166 + DE(Corr)= -0.71172751E-01 E(CORR)= -1.0496081815 Delta= 2.48D-05 + NORM(A)= 0.10667524D+01 + Iteration Nr. 7 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Norm of the A-vectors is 6.3456663D-06 conv= 1.00D-06. + RLE energy= -0.0711751254 + DE(Corr)= -0.71174671E-01 E(CORR)= -1.0496101017 Delta=-1.92D-06 + NORM(A)= 0.10667544D+01 + Iteration Nr. 8 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Norm of the A-vectors is 1.5744649D-06 conv= 1.00D-06. + RLE energy= -0.0711748014 + DE(Corr)= -0.71174963E-01 E(CORR)= -1.0496103930 Delta=-2.91D-07 + NORM(A)= 0.10667538D+01 + Iteration Nr. 9 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Norm of the A-vectors is 3.0082866D-07 conv= 1.00D-06. + RLE energy= -0.0711748628 + DE(Corr)= -0.71174834E-01 E(CORR)= -1.0496102648 Delta= 1.28D-07 + NORM(A)= 0.10667540D+01 + Iteration Nr. 10 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Norm of the A-vectors is 4.1114310D-08 conv= 1.00D-06. + RLE energy= -0.0711748632 + DE(Corr)= -0.71174861E-01 E(CORR)= -1.0496102917 Delta=-2.69D-08 + NORM(A)= 0.10667540D+01 + Iteration Nr. 11 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Norm of the A-vectors is 5.9372753D-09 conv= 1.00D-06. + RLE energy= -0.0711748616 + DE(Corr)= -0.71174862E-01 E(CORR)= -1.0496102925 Delta=-7.50D-10 + NORM(A)= 0.10667540D+01 + CI/CC converged in 11 iterations to DelEn=-7.50D-10 Conv= 1.00D-08 ErrA1= 5.94D-09 Conv= 1.00D-06 + Dominant configurations: + *********************** + Spin Case I J A B Value + ABAB 1 1 2 2 -0.300929D+00 + ABAB 1 1 2 4 0.121993D+00 + ABAB 1 1 4 2 0.121993D+00 + Largest amplitude= 3.01D-01 + + Z-AMPLITUDE ITERATIONS + + + ====================================== + + EOM-CCSD + + ====================================== + + Processing Closed Shell Singlets + + ***************************************************** + Starting Irrep 1 + Dimension of the space: + Singles AA= 69, Singles BB= 69, Doubles AA= 0, + Doubles AB= 4761, Doubles BB= 0, Total= 4830 + EnOnly = T DoTwo = F, DoSame = F, DoRgt = T, DoLft = F, DoTrip = F, + MSek = 10, InMSek = 10, MConv = 10, MaxMI = 200, Conv = 1.00D-05 + + Right Eigenvector. + + Vector Nr. 1 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 2 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 3 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 4 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 5 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 6 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 7 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 8 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 9 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 10 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 10, NOld= 0, NNew= 10 + Right eigenvalues (eV) at iteration 1 + Root 1 = 9.611832228934 + Root 2 = 14.535034914686 + Root 3 = 16.575906953081 + Root 4 = 17.894902696738 + Root 5 = 17.894902696738 + Root 6 = 21.081205974557 + Root 7 = 22.623464564289 + Root 8 = 22.623464564289 + Root 9 = 30.185436770825 + Root 10 = 36.944111307686 + Right complex eigenvalues found among the MSek states: 4 + Norms of the Right Residuals + Root I= 1 Norm= 4.35D-01 Max= 1.20D-01 + Root I= 2 Norm= 3.31D-01 Max= 8.73D-02 + Root I= 3 Norm= 4.60D-01 Max= 9.97D-02 + Root I= 4 Norm= 3.51D-01 Max= 9.61D-02 + Root I= 5 Norm= 3.51D-01 Max= 1.02D-01 + Root I= 6 Norm= 3.91D-01 Max= 1.40D-01 + Root I= 7 Norm= 3.56D-01 Max= 1.26D-01 + Root I= 8 Norm= 3.56D-01 Max= 1.28D-01 + Root I= 9 Norm= 3.69D-01 Max= 1.14D-01 + Root I= 10 Norm= 4.95D-01 Max= 1.23D-01 + Root I= 11 Norm= 7.84D-01 Max= 5.53D-01 + Root I= 12 Norm= 7.84D-01 Max= 6.41D-01 + Root I= 13 Norm= 9.18D-01 Max= 8.43D-01 + Root I= 14 Norm= 9.18D-01 Max= 8.34D-01 + New vectors created: 14 + + Right Eigenvector. + + Vector Nr. 11 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 12 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 13 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 14 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 15 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 16 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 17 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 18 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 19 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 20 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 21 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 22 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 23 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 24 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 24, NOld= 10, NNew= 14 + Right eigenvalues (eV) at iteration 2 + Root 1 = 8.412487437444 + Root 2 = 12.069582726235 + Root 3 = 13.899502970251 + Root 4 = 14.618295744459 + Root 5 = 16.656123273628 + Root 6 = 16.656123273628 + Root 7 = 18.855379730793 + Root 8 = 18.855379730793 + Root 9 = 21.604437436298 + Root 10 = 22.366696027656 + Right complex eigenvalues found among the MSek states: 4 + Norms of the Right Residuals + Root I= 1 Norm= 1.47D-01 Max= 2.06D-02 + Root I= 2 Norm= 3.82D-01 Max= 7.98D-02 + Root I= 3 Norm= 1.99D-01 Max= 6.99D-02 + Root I= 4 Norm= 1.73D-01 Max= 4.93D-02 + Root I= 5 Norm= 9.81D-02 Max= 3.55D-02 + Root I= 6 Norm= 9.81D-02 Max= 3.54D-02 + Root I= 7 Norm= 1.84D-01 Max= 1.03D-01 + Root I= 8 Norm= 1.84D-01 Max= 9.38D-02 + Root I= 9 Norm= 2.01D-01 Max= 9.75D-02 + Root I= 10 Norm= 4.85D-01 Max= 1.35D-01 + Root I= 11 Norm= 6.70D-01 Max= 5.72D-01 + Root I= 12 Norm= 6.70D-01 Max= 6.15D-01 + Root I= 13 Norm= 7.92D-01 Max= 4.14D-01 + Root I= 14 Norm= 7.92D-01 Max= 3.86D-01 + New vectors created: 14 + + Right Eigenvector. + + Vector Nr. 25 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 26 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 27 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 28 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 29 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 30 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 31 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 32 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 33 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 34 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 35 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 36 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 37 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 38 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 38, NOld= 24, NNew= 14 + Right eigenvalues (eV) at iteration 3 + Root 1 = 8.343409529064 + Root 2 = 10.761239460517 + Root 3 = 13.553953356582 + Root 4 = 14.313161682840 + Root 5 = 16.558828277931 + Root 6 = 16.558828277931 + Root 7 = 18.310935532403 + Root 8 = 18.310935532403 + Root 9 = 19.777213137579 + Root 10 = 20.544369656170 + Right complex eigenvalues found among the MSek states: 4 + Norms of the Right Residuals + Root I= 1 Norm= 3.26D-02 Max= 4.55D-03 + Root I= 2 Norm= 9.34D-02 Max= 1.47D-02 + Root I= 3 Norm= 5.85D-02 Max= 1.14D-02 + Root I= 4 Norm= 4.46D-02 Max= 1.17D-02 + Root I= 5 Norm= 2.35D-02 Max= 5.90D-03 + Root I= 6 Norm= 2.35D-02 Max= 5.43D-03 + Root I= 7 Norm= 5.04D-02 Max= 1.31D-02 + Root I= 8 Norm= 5.04D-02 Max= 1.65D-02 + Root I= 9 Norm= 1.13D-01 Max= 2.82D-02 + Root I= 10 Norm= 1.71D-01 Max= 3.61D-02 + Root I= 11 Norm= 6.19D-01 Max= 5.06D-01 + Root I= 12 Norm= 6.19D-01 Max= 4.48D-01 + Root I= 13 Norm= 7.72D-01 Max= 3.58D-01 + Root I= 14 Norm= 7.72D-01 Max= 4.45D-01 + New vectors created: 14 + + Right Eigenvector. + + Vector Nr. 39 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 40 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 41 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 42 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 43 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 44 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 45 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 46 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 47 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 48 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 49 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 50 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 51 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 52 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 52, NOld= 38, NNew= 14 + Right eigenvalues (eV) at iteration 4 + Root 1 = 8.342533912493 + Root 2 = 10.705914162931 + Root 3 = 13.536270260695 + Root 4 = 14.299500546206 + Root 5 = 16.556933637834 + Root 6 = 16.556933637834 + Root 7 = 18.293455168804 + Root 8 = 18.293455168804 + Root 9 = 19.583969635409 + Root 10 = 20.299207179825 + Right complex eigenvalues found among the MSek states: 4 + Norms of the Right Residuals + Root I= 1 Norm= 5.08D-03 Max= 7.70D-04 + Root I= 2 Norm= 1.51D-02 Max= 2.69D-03 + Root I= 3 Norm= 1.16D-02 Max= 1.97D-03 + Root I= 4 Norm= 8.67D-03 Max= 1.49D-03 + Root I= 5 Norm= 4.20D-03 Max= 9.04D-04 + Root I= 6 Norm= 4.20D-03 Max= 9.00D-04 + Root I= 7 Norm= 9.21D-03 Max= 2.62D-03 + Root I= 8 Norm= 9.21D-03 Max= 2.37D-03 + Root I= 9 Norm= 3.63D-02 Max= 6.49D-03 + Root I= 10 Norm= 7.02D-02 Max= 1.34D-02 + Root I= 11 Norm= 6.14D-01 Max= 5.10D-01 + Root I= 12 Norm= 6.14D-01 Max= 5.08D-01 + Root I= 13 Norm= 6.98D-01 Max= 3.21D-01 + Root I= 14 Norm= 6.98D-01 Max= 2.94D-01 + New vectors created: 14 + + Right Eigenvector. + + Vector Nr. 53 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 54 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 55 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 56 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 57 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 58 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 59 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 60 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 61 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 62 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 63 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 64 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 65 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 66 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 66, NOld= 52, NNew= 14 + Right eigenvalues (eV) at iteration 5 + Root 1 = 8.342156535995 + Root 2 = 10.704044459486 + Root 3 = 13.534626673550 + Root 4 = 14.298490124469 + Root 5 = 16.556280863437 + Root 6 = 16.556280863437 + Root 7 = 18.290555349756 + Root 8 = 18.290555349756 + Root 9 = 19.576334121289 + Root 10 = 20.265585009539 + Right complex eigenvalues found among the MSek states: 4 + Norms of the Right Residuals + Root I= 1 Norm= 6.93D-04 Max= 1.09D-04 + Root I= 2 Norm= 2.01D-03 Max= 3.37D-04 + Root I= 3 Norm= 1.75D-03 Max= 3.04D-04 + Root I= 4 Norm= 1.66D-03 Max= 2.57D-04 + Root I= 5 Norm= 6.74D-04 Max= 1.16D-04 + Root I= 6 Norm= 6.74D-04 Max= 1.14D-04 + Root I= 7 Norm= 1.92D-03 Max= 2.91D-04 + Root I= 8 Norm= 1.92D-03 Max= 3.47D-04 + Root I= 9 Norm= 6.34D-03 Max= 1.38D-03 + Root I= 10 Norm= 1.52D-02 Max= 2.30D-03 + Root I= 11 Norm= 6.15D-01 Max= 5.66D-01 + Root I= 12 Norm= 6.15D-01 Max= 5.59D-01 + Root I= 13 Norm= 7.58D-01 Max= 4.34D-01 + Root I= 14 Norm= 7.58D-01 Max= 3.51D-01 + New vectors created: 14 + + Right Eigenvector. + + Vector Nr. 67 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 68 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 69 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 70 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 71 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 72 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 73 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 74 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 75 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 76 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 77 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 78 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 79 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 80 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 80, NOld= 66, NNew= 14 + Right eigenvalues (eV) at iteration 6 + Root 1 = 8.342091234660 + Root 2 = 10.703968882526 + Root 3 = 13.534544711180 + Root 4 = 14.298482517225 + Root 5 = 16.556111543350 + Root 6 = 16.556111543350 + Root 7 = 18.290023921383 + Root 8 = 18.290023921383 + Root 9 = 19.575944181367 + Root 10 = 20.262588552997 + Right complex eigenvalues found among the MSek states: 4 + Norms of the Right Residuals + Root I= 1 Norm= 1.08D-04 Max= 1.63D-05 + Root I= 2 Norm= 3.09D-04 Max= 4.58D-05 + Root I= 3 Norm= 2.45D-04 Max= 5.35D-05 + Root I= 4 Norm= 2.15D-04 Max= 3.42D-05 + Root I= 5 Norm= 8.59D-05 Max= 1.77D-05 + Root I= 6 Norm= 8.59D-05 Max= 1.57D-05 + Root I= 7 Norm= 3.57D-04 Max= 5.90D-05 + Root I= 8 Norm= 3.57D-04 Max= 4.44D-05 + Root I= 9 Norm= 1.40D-03 Max= 2.53D-04 + Root I= 10 Norm= 2.66D-03 Max= 4.69D-04 + Root I= 11 Norm= 6.57D-01 Max= 5.55D-01 + Root I= 12 Norm= 6.57D-01 Max= 6.03D-01 + Root I= 13 Norm= 7.92D-01 Max= 3.65D-01 + Root I= 14 Norm= 7.92D-01 Max= 4.41D-01 + New vectors created: 14 + + Right Eigenvector. + + Vector Nr. 81 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 82 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 83 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 84 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 85 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 86 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 87 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 88 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 89 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 90 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 91 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 92 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 93 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 94 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 94, NOld= 80, NNew= 14 + Right eigenvalues (eV) at iteration 7 + Root 1 = 8.342083433405 + Root 2 = 10.703983483790 + Root 3 = 13.534546530216 + Root 4 = 14.298462510553 + Root 5 = 16.556104710701 + Root 6 = 16.556104710701 + Root 7 = 18.290038883999 + Root 8 = 18.290038884064 + Root 9 = 19.575910289984 + Root 10 = 20.262499241937 + Right complex eigenvalues found among the MSek states: 2 + Norms of the Right Residuals + Root I= 1 Norm= 1.20D-05 Max= 2.05D-06 + Root I= 2 Norm= 5.92D-05 Max= 1.14D-05 + Root I= 3 Norm= 4.46D-05 Max= 1.04D-05 + Root I= 4 Norm= 3.45D-05 Max= 5.77D-06 + Root I= 5 Norm= 1.22D-05 Max= 2.67D-06 + Root I= 6 Norm= 1.22D-05 Max= 2.65D-06 + Root I= 7 Norm= 4.13D-05 Max= 6.91D-06 + Root I= 8 Norm= 4.13D-05 Max= 9.13D-06 + Root I= 9 Norm= 2.86D-04 Max= 4.62D-05 + Root I= 10 Norm= 8.39D-04 Max= 1.17D-04 + Root I= 11 Norm= 6.14D-01 Max= 5.60D-01 + Root I= 12 Norm= 6.14D-01 Max= 5.58D-01 + New vectors created: 12 + + Right Eigenvector. + + Vector Nr. 95 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 96 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 97 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 98 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 99 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 100 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 101 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 102 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 103 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 104 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 105 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 106 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 106, NOld= 94, NNew= 12 + Right eigenvalues (eV) at iteration 8 + Root 1 = 8.342082941323 + Root 2 = 10.703990995508 + Root 3 = 13.534549454639 + Root 4 = 14.298461010166 + Root 5 = 16.556104614047 + Root 6 = 16.556104614047 + Root 7 = 18.290034932304 + Root 8 = 18.290034932304 + Root 9 = 19.575923180339 + Root 10 = 20.262466308230 + Norms of the Right Residuals + Root I= 1 Norm= 1.48D-06 Max= 2.03D-07 + Root I= 2 Norm= 9.60D-06 Max= 1.90D-06 + Root I= 3 Norm= 1.06D-05 Max= 1.94D-06 + Root I= 4 Norm= 4.31D-06 Max= 6.02D-07 + Root I= 5 Norm= 1.45D-06 Max= 3.24D-07 + Root I= 6 Norm= 1.44D-06 Max= 2.50D-07 + Root I= 7 Norm= 4.21D-06 Max= 9.49D-07 + Root I= 8 Norm= 4.23D-06 Max= 7.77D-07 + Root I= 9 Norm= 4.14D-05 Max= 7.21D-06 + Root I= 10 Norm= 2.39D-04 Max= 3.81D-05 + New vectors created: 8 + + Right Eigenvector. + + Vector Nr. 107 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 108 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 109 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 110 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 111 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 112 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 113 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 114 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 114, NOld= 106, NNew= 8 + Right eigenvalues (eV) at iteration 9 + Root 1 = 8.342082937800 + Root 2 = 10.703991183184 + Root 3 = 13.534550142992 + Root 4 = 14.298460923383 + Root 5 = 16.556104758469 + Root 6 = 16.556104760345 + Root 7 = 18.290034737043 + Root 8 = 18.290034737043 + Root 9 = 19.575922607664 + Root 10 = 20.262454116339 + Norms of the Right Residuals + Root I= 1 Norm= 1.08D-06 Max= 1.67D-07 + Root I= 2 Norm= 1.14D-06 Max= 2.88D-07 + Root I= 3 Norm= 1.46D-06 Max= 2.42D-07 + Root I= 4 Norm= 3.04D-06 Max= 5.16D-07 + Root I= 5 Norm= 3.16D-07 Max= 3.94D-08 + Root I= 6 Norm= 2.65D-07 Max= 4.53D-08 + Root I= 7 Norm= 6.95D-07 Max= 9.67D-08 + Root I= 8 Norm= 7.48D-07 Max= 1.25D-07 + Root I= 9 Norm= 4.65D-06 Max= 6.87D-07 + Root I= 10 Norm= 4.07D-05 Max= 8.49D-06 + New vectors created: 5 + + Right Eigenvector. + + Vector Nr. 115 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 116 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 117 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 118 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 119 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 119, NOld= 114, NNew= 5 + Right eigenvalues (eV) at iteration 10 + Root 1 = 8.342082937800 + Root 2 = 10.703991173657 + Root 3 = 13.534550114253 + Root 4 = 14.298460923382 + Root 5 = 16.556104798567 + Root 6 = 16.556104802337 + Root 7 = 18.290034705366 + Root 8 = 18.290034706727 + Root 9 = 19.575922607664 + Root 10 = 20.262452803580 + Norms of the Right Residuals + Root I= 1 Norm= 1.08D-06 Max= 1.67D-07 + Root I= 2 Norm= 1.10D-06 Max= 2.68D-07 + Root I= 3 Norm= 8.65D-07 Max= 2.48D-07 + Root I= 4 Norm= 3.04D-06 Max= 5.16D-07 + Root I= 5 Norm= 2.25D-07 Max= 3.09D-08 + Root I= 6 Norm= 1.74D-07 Max= 3.05D-08 + Root I= 7 Norm= 1.32D-07 Max= 2.30D-08 + Root I= 8 Norm= 2.17D-07 Max= 3.01D-08 + Root I= 9 Norm= 4.65D-06 Max= 6.87D-07 + Root I= 10 Norm= 6.08D-06 Max= 1.02D-06 + New vectors created: 4 + + Right Eigenvector. + + Vector Nr. 120 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 121 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 122 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 123 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 123, NOld= 119, NNew= 4 + Right eigenvalues (eV) at iteration 11 + Root 1 = 8.342082937800 + Root 2 = 10.703991173657 + Root 3 = 13.534550114253 + Root 4 = 14.298460923382 + Root 5 = 16.556104804427 + Root 6 = 16.556104808724 + Root 7 = 18.290034701699 + Root 8 = 18.290034702488 + Root 9 = 19.575922607664 + Root 10 = 20.262452803580 + Norms of the Right Residuals + Root I= 1 Norm= 1.08D-06 Max= 1.67D-07 + Root I= 2 Norm= 1.10D-06 Max= 2.68D-07 + Root I= 3 Norm= 8.65D-07 Max= 2.48D-07 + Root I= 4 Norm= 3.04D-06 Max= 5.16D-07 + Root I= 5 Norm= 1.95D-07 Max= 2.98D-08 + Root I= 6 Norm= 1.57D-07 Max= 2.87D-08 + Root I= 7 Norm= 1.30D-07 Max= 2.51D-08 + Root I= 8 Norm= 1.68D-07 Max= 3.17D-08 + Root I= 9 Norm= 4.65D-06 Max= 6.87D-07 + Root I= 10 Norm= 6.08D-06 Max= 1.02D-06 + New vectors created: 2 + + Right Eigenvector. + + Vector Nr. 124 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 125 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 125, NOld= 123, NNew= 2 + Right eigenvalues (eV) at iteration 12 + Root 1 = 8.342082937800 + Root 2 = 10.703991173657 + Root 3 = 13.534550114253 + Root 4 = 14.298460923383 + Root 5 = 16.556104807075 + Root 6 = 16.556104808703 + Root 7 = 18.290034701650 + Root 8 = 18.290034702547 + Root 9 = 19.575922607664 + Root 10 = 20.262452803580 + Norms of the Right Residuals + Root I= 1 Norm= 1.08D-06 Max= 1.67D-07 + Root I= 2 Norm= 1.10D-06 Max= 2.68D-07 + Root I= 3 Norm= 8.65D-07 Max= 2.48D-07 + Root I= 4 Norm= 3.04D-06 Max= 5.16D-07 + Root I= 5 Norm= 1.82D-07 Max= 2.92D-08 + Root I= 6 Norm= 1.53D-07 Max= 2.87D-08 + Root I= 7 Norm= 1.26D-07 Max= 2.43D-08 + Root I= 8 Norm= 1.57D-07 Max= 3.04D-08 + Root I= 9 Norm= 4.65D-06 Max= 6.87D-07 + Root I= 10 Norm= 6.08D-06 Max= 1.02D-06 + New vectors created: 1 + + Right Eigenvector. + + Vector Nr. 126 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 126, NOld= 125, NNew= 1 + Right eigenvalues (eV) at iteration 13 + Root 1 = 8.342082937800 + Root 2 = 10.703991173657 + Root 3 = 13.534550114253 + Root 4 = 14.298460923383 + Root 5 = 16.556104807147 + Root 6 = 16.556104808763 + Root 7 = 18.290034701650 + Root 8 = 18.290034702547 + Root 9 = 19.575922607664 + Root 10 = 20.262452803580 + Norms of the Right Residuals + Root I= 1 Norm= 1.08D-06 Max= 1.67D-07 + Root I= 2 Norm= 1.10D-06 Max= 2.68D-07 + Root I= 3 Norm= 8.65D-07 Max= 2.48D-07 + Root I= 4 Norm= 3.04D-06 Max= 5.16D-07 + Root I= 5 Norm= 1.84D-07 Max= 2.96D-08 + Root I= 6 Norm= 1.48D-07 Max= 2.87D-08 + Root I= 7 Norm= 1.26D-07 Max= 2.43D-08 + Root I= 8 Norm= 1.57D-07 Max= 3.04D-08 + Root I= 9 Norm= 4.65D-06 Max= 6.87D-07 + Root I= 10 Norm= 6.08D-06 Max= 1.02D-06 + New vectors created: 0 + Final Eigenvalues for Irrep 1: + Root Hartree eV nm + 1 0.306565920373 8.342082937800 148.624975880062 + 2 0.393364454691 10.703991173657 115.829867131370 + 3 0.497385586255 13.534550114253 91.605695420517 + 4 0.525458793154 14.298460923383 86.711561619367 + 5 0.608425682870 16.556104807147 74.887293228827 + 6 0.608425682929 16.556104808763 74.887293221519 + 7 0.672146436779 18.290034701650 67.787836143806 + 8 0.672146436812 18.290034702547 67.787836140483 + 9 0.719401949862 19.575922607664 63.335041738191 + 10 0.744631471426 20.262452803580 61.189130824327 + + ============================================== + + EOM-CCSD transition properties + + ============================================== + + Excitation energies and oscillator strengths: + + ---------------------------------------------- + Excited State 1: Singlet-A 8.3421 eV 148.62 nm f=? + Right Eigenvector + Alpha Singles Amplitudes + I SymI A SymA Value + 1 1 2 1 -0.688602 + Beta Singles Amplitudes + I SymI A SymA Value + 1 1 2 1 -0.688602 + Alpha-Beta Doubles Amplitudes + I SymI J SymJ A SymA B SymB Value + 1 1 1 1 2 1 7 1 0.124423 + 1 1 1 1 7 1 2 1 0.124423 + + ---------------------------------------------- + Excited State 2: Singlet-A 10.7040 eV 115.83 nm f=? + Right Eigenvector + Alpha Singles Amplitudes + I SymI A SymA Value + 1 1 3 1 -0.225068 + 1 1 7 1 -0.160293 + Beta Singles Amplitudes + I SymI A SymA Value + 1 1 3 1 -0.225068 + 1 1 7 1 -0.160293 + Alpha-Beta Doubles Amplitudes + I SymI J SymJ A SymA B SymB Value + 1 1 1 1 2 1 2 1 0.856469 + 1 1 1 1 2 1 4 1 -0.210380 + 1 1 1 1 4 1 2 1 -0.210380 + + ---------------------------------------------- + Excited State 3: Singlet-A 13.5346 eV 91.61 nm f=? + Right Eigenvector + Alpha Singles Amplitudes + I SymI A SymA Value + 1 1 3 1 0.623902 + Beta Singles Amplitudes + I SymI A SymA Value + 1 1 3 1 0.623902 + Alpha-Beta Doubles Amplitudes + I SymI J SymJ A SymA B SymB Value + 1 1 1 1 2 1 2 1 0.386824 + 1 1 1 1 2 1 4 1 0.105953 + 1 1 1 1 4 1 2 1 0.105953 + 1 1 1 1 4 1 4 1 -0.141242 + + ---------------------------------------------- + Excited State 4: Singlet-A 14.2985 eV 86.71 nm f=? + Right Eigenvector + Alpha Singles Amplitudes + I SymI A SymA Value + 1 1 4 1 0.597078 + Beta Singles Amplitudes + I SymI A SymA Value + 1 1 4 1 0.597078 + Alpha-Beta Doubles Amplitudes + I SymI J SymJ A SymA B SymB Value + 1 1 1 1 2 1 3 1 0.350962 + 1 1 1 1 3 1 2 1 0.350962 + + ---------------------------------------------- + Excited State 5: Singlet-A 16.5561 eV 74.89 nm f=? + Right Eigenvector + Alpha Singles Amplitudes + I SymI A SymA Value + 1 1 5 1 -0.633805 + 1 1 6 1 0.240366 + Beta Singles Amplitudes + I SymI A SymA Value + 1 1 5 1 -0.633805 + 1 1 6 1 0.240366 + Alpha-Beta Doubles Amplitudes + I SymI J SymJ A SymA B SymB Value + 1 1 1 1 2 1 8 1 0.156717 + 1 1 1 1 8 1 2 1 0.156717 + + ---------------------------------------------- + Excited State 6: Singlet-A 16.5561 eV 74.89 nm f=? + Right Eigenvector + Alpha Singles Amplitudes + I SymI A SymA Value + 1 1 6 1 0.671212 + Beta Singles Amplitudes + I SymI A SymA Value + 1 1 6 1 0.671212 + Alpha-Beta Doubles Amplitudes + I SymI J SymJ A SymA B SymB Value + 1 1 1 1 2 1 9 1 -0.169033 + 1 1 1 1 9 1 2 1 -0.169033 + + ---------------------------------------------- + Excited State 7: Singlet-A 18.2900 eV 67.79 nm f=? + Right Eigenvector + Alpha Singles Amplitudes + I SymI A SymA Value + 1 1 8 1 0.377975 + 1 1 9 1 -0.268677 + Beta Singles Amplitudes + I SymI A SymA Value + 1 1 8 1 0.377975 + 1 1 9 1 -0.268677 + Alpha-Beta Doubles Amplitudes + I SymI J SymJ A SymA B SymB Value + 1 1 1 1 2 1 5 1 -0.433827 + 1 1 1 1 2 1 6 1 0.261678 + 1 1 1 1 4 1 5 1 0.129998 + 1 1 1 1 5 1 2 1 -0.433827 + 1 1 1 1 5 1 4 1 0.129998 + 1 1 1 1 6 1 2 1 0.261678 + + ---------------------------------------------- + Excited State 8: Singlet-A 18.2900 eV 67.79 nm f=? + Right Eigenvector + Alpha Singles Amplitudes + I SymI A SymA Value + 1 1 8 1 0.325871 + 1 1 9 1 0.329940 + Beta Singles Amplitudes + I SymI A SymA Value + 1 1 8 1 0.325871 + 1 1 9 1 0.329940 + Alpha-Beta Doubles Amplitudes + I SymI J SymJ A SymA B SymB Value + 1 1 1 1 2 1 5 1 -0.327929 + 1 1 1 1 2 1 6 1 -0.386191 + 1 1 1 1 4 1 6 1 0.115724 + 1 1 1 1 5 1 2 1 -0.327929 + 1 1 1 1 6 1 2 1 -0.386191 + 1 1 1 1 6 1 4 1 0.115724 + + ---------------------------------------------- + Excited State 9: Singlet-A 19.5759 eV 63.34 nm f=? + Right Eigenvector + Alpha Singles Amplitudes + I SymI A SymA Value + 1 1 4 1 -0.350459 + Beta Singles Amplitudes + I SymI A SymA Value + 1 1 4 1 -0.350459 + Alpha-Beta Doubles Amplitudes + I SymI J SymJ A SymA B SymB Value + 1 1 1 1 2 1 3 1 0.548146 + 1 1 1 1 3 1 2 1 0.548146 + 1 1 1 1 3 1 4 1 -0.211320 + 1 1 1 1 4 1 3 1 -0.211320 + + ---------------------------------------------- + Excited State 10: Singlet-A 20.2625 eV 61.19 nm f=? + Right Eigenvector + Alpha Singles Amplitudes + I SymI A SymA Value + 1 1 7 1 0.579338 + Beta Singles Amplitudes + I SymI A SymA Value + 1 1 7 1 0.579338 + Alpha-Beta Doubles Amplitudes + I SymI J SymJ A SymA B SymB Value + 1 1 1 1 2 1 2 1 0.293927 + 1 1 1 1 2 1 4 1 0.252118 + 1 1 1 1 4 1 2 1 0.252118 + 1 1 1 1 4 1 4 1 -0.224804 + Total Energy, E(EOM-CCSD) = -0.304978821068 + SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=2 NState= 10 LETran= 350. + Discarding MO integrals. + Leave Link 913 at Fri Dec 4 12:38:25 2020, MaxMem= 33554432 cpu: 8.3 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l108.exe) + Variable Step Value + -------- ---- ----------- + 1 24 3.212534 + Leave Link 108 at Fri Dec 4 12:38:25 2020, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe) + --------------------------------------------------------------------------------------------------- + Z-MATRIX (ANGSTROMS AND DEGREES) + CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J + --------------------------------------------------------------------------------------------------- + 1 1 H + 2 2 H 1 1.700000( 1) + --------------------------------------------------------------------------------------------------- + Z-Matrix orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 0.000000 0.000000 1.700000 + --------------------------------------------------------------------- + Symmetry turned off by external request. + Stoichiometry H2 + Framework group D*H[C*(H.H)] + Deg. of freedom 1 + Full point group D*H NOp 8 + Rotational constants (GHZ): 0.0000000 347.0277511 347.0277511 + Leave Link 202 at Fri Dec 4 12:38:25 2020, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) + Standard basis: CC-pVQZ (6D, 10F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + 70 basis functions, 74 primitive gaussians, 70 cartesian basis functions + 1 alpha electrons 1 beta electrons + nuclear repulsion energy 0.3112807109 Hartrees. + IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 + IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 + NAtoms= 2 NActive= 2 NUniq= 2 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 1 integral format. + Two-electron integral symmetry is turned off. + Leave Link 301 at Fri Dec 4 12:38:26 2020, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + NBasis= 70 RedAO= T EigKep= 1.21D-03 NBF= 70 + NBsUse= 70 1.00D-06 EigRej= -1.00D+00 NBFU= 70 + Leave Link 302 at Fri Dec 4 12:38:26 2020, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l308.exe) + Leave Link 308 at Fri Dec 4 12:38:26 2020, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Fri Dec 4 12:38:26 2020, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) + Initial guess from the checkpoint file: "./Gau-33080.chk" + B after Tr= 0.000000 0.000000 0.047243 + Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. + Guess basis will be translated and rotated to current coordinates. + JPrj=2 DoOrth=T DoCkMO=T. + Generating alternative initial guess. + ExpMin= 8.99D-02 ExpMax= 8.26D+01 ExpMxC= 8.26D+01 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 + Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Harris En= -1.04540458725392 + Leave Link 401 at Fri Dec 4 12:38:27 2020, MaxMem= 33554432 cpu: 0.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe) + Closed shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + Two-electron integral symmetry not used. + Keep R1 ints in memory in canonical form, NReq=5071905. + IVT= 34094 IEndB= 34094 NGot= 33554432 MDV= 30431484 + LenX= 30431484 LenY= 30426143 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 2485 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + + Cycle 1 Pass 1 IDiag 1: + E=-0.970116901379179 + DIIS: error= 2.17D-03 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin=-0.970116901379179 IErMin= 1 ErrMin= 2.17D-03 + ErrMax= 2.17D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.76D-05 BMatP= 2.76D-05 + IDIUse=3 WtCom= 9.78D-01 WtEn= 2.17D-02 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 1.783 Goal= None Shift= 0.000 + GapD= 1.783 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. + RMSDP=6.81D-05 MaxDP=1.58D-03 OVMax= 4.43D-03 + + Cycle 2 Pass 1 IDiag 1: + E=-0.970160678102428 Delta-E= -0.000043776723 Rises=F Damp=F + DIIS: error= 3.37D-04 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin=-0.970160678102428 IErMin= 2 ErrMin= 3.37D-04 + ErrMax= 3.37D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.65D-07 BMatP= 2.76D-05 + IDIUse=3 WtCom= 9.97D-01 WtEn= 3.37D-03 + Coeff-Com: -0.144D+00 0.114D+01 + Coeff-En: 0.000D+00 0.100D+01 + Coeff: -0.143D+00 0.114D+01 + Gap= 0.413 Goal= None Shift= 0.000 + RMSDP=2.42D-05 MaxDP=5.56D-04 DE=-4.38D-05 OVMax= 1.13D-03 + + Cycle 3 Pass 1 IDiag 1: + E=-0.970162603623971 Delta-E= -0.000001925522 Rises=F Damp=F + DIIS: error= 2.87D-05 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin=-0.970162603623971 IErMin= 3 ErrMin= 2.87D-05 + ErrMax= 2.87D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.07D-08 BMatP= 6.65D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.259D-01-0.253D+00 0.123D+01 + Coeff: 0.259D-01-0.253D+00 0.123D+01 + Gap= 0.413 Goal= None Shift= 0.000 + RMSDP=5.56D-06 MaxDP=1.46D-04 DE=-1.93D-06 OVMax= 1.77D-04 + + Cycle 4 Pass 1 IDiag 1: + E=-0.970162640716507 Delta-E= -0.000000037093 Rises=F Damp=F + DIIS: error= 2.13D-06 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin=-0.970162640716507 IErMin= 4 ErrMin= 2.13D-06 + ErrMax= 2.13D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.30D-11 BMatP= 1.07D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.314D-02 0.340D-01-0.214D+00 0.118D+01 + Coeff: -0.314D-02 0.340D-01-0.214D+00 0.118D+01 + Gap= 0.413 Goal= None Shift= 0.000 + RMSDP=5.95D-07 MaxDP=1.65D-05 DE=-3.71D-08 OVMax= 1.26D-05 + + Cycle 5 Pass 1 IDiag 1: + E=-0.970162640918071 Delta-E= -0.000000000202 Rises=F Damp=F + DIIS: error= 1.10D-07 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin=-0.970162640918071 IErMin= 5 ErrMin= 1.10D-07 + ErrMax= 1.10D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.21D-13 BMatP= 7.30D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.263D-03-0.299D-02 0.200D-01-0.137D+00 0.112D+01 + Coeff: 0.263D-03-0.299D-02 0.200D-01-0.137D+00 0.112D+01 + Gap= 0.413 Goal= None Shift= 0.000 + RMSDP=2.35D-08 MaxDP=6.19D-07 DE=-2.02D-10 OVMax= 3.96D-07 + + Cycle 6 Pass 1 IDiag 1: + E=-0.970162640918327 Delta-E= 0.000000000000 Rises=F Damp=F + DIIS: error= 6.96D-09 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin=-0.970162640918327 IErMin= 6 ErrMin= 6.96D-09 + ErrMax= 6.96D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.18D-16 BMatP= 1.21D-13 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.266D-04 0.304D-03-0.207D-02 0.153D-01-0.153D+00 0.114D+01 + Coeff: -0.266D-04 0.304D-03-0.207D-02 0.153D-01-0.153D+00 0.114D+01 + Gap= 0.413 Goal= None Shift= 0.000 + RMSDP=1.15D-09 MaxDP=1.55D-08 DE=-2.57D-13 OVMax= 2.74D-08 + + SCF Done: E(RHF) = -0.970162640918 A.U. after 6 cycles + NFock= 6 Conv=0.12D-08 -V/T= 2.3948 + KE= 6.955449769186D-01 PE=-2.424572324284D+00 EE= 4.475839955115D-01 + Leave Link 502 at Fri Dec 4 12:38:29 2020, MaxMem= 33554432 cpu: 0.3 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) + Range of M.O.s used for correlation: 1 70 + NBasis= 70 NAE= 1 NBE= 1 NFC= 0 NFV= 0 + NROrb= 70 NOA= 1 NOB= 1 NVA= 69 NVB= 69 + + **** Warning!!: The largest alpha MO coefficient is 0.12533884D+02 + + Leave Link 801 at Fri Dec 4 12:38:29 2020, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l914.exe) + RHF ground state + Change in basis so generating new CIS guesses. + MDV= 33554432 DFT=F DoStab=F Mixed=F DoRPA=F DoScal=F NonHer=F + Keep R1, R2, and R3 ints in memory in canonical form, NReq=11207707. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 2485 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Making orbital integer symmetry assigments: + 40 initial guesses have been made. + Convergence on wavefunction: 0.001000000000000 + Davidson Disk Diagonalization: ConvIn= 1.00D-03 SkipCon=T Conv= 1.00D-03. + Max sub-space: 200 roots to seek: 40 dimension of matrix: 138 + Iteration 1 Dimension 40 NMult 0 NNew 40 + CISAX will form 40 AO SS matrices at one time. + NMat= 40 NSing= 40 JSym2X= 0. + New state 4 was old state 5 + New state 5 was old state 4 + Excitation Energies [eV] at current iteration: + Root 1 : 7.441009624971014 + Root 2 : 12.658780573986420 + Root 3 : 14.378824702899210 + Root 4 : 15.984686757820620 + Root 5 : 15.984686757820630 + Root 6 : 18.828657527133040 + Root 7 : 20.491277522461290 + Root 8 : 20.491277522461300 + Root 9 : 27.874986522349330 + Root 10 : 34.911675290990370 + Root 11 : 36.101706703518600 + Root 12 : 46.070491553037100 + Root 13 : 50.496056571025430 + Root 14 : 50.496056571025640 + Root 15 : 53.096634694460720 + Root 16 : 53.096634694460930 + Root 17 : 53.851161870879200 + Root 18 : 53.851161870879490 + Root 19 : 55.816894650297240 + Root 20 : 55.816894650297470 + Root 21 : 59.892142405925150 + Root 22 : 59.892142405925490 + Root 23 : 60.490356472954690 + Root 24 : 65.379665392190290 + Root 25 : 70.094264228310480 + Root 26 : 70.094264228310540 + Root 27 : 83.572415033967870 + Root 28 : 84.998972127536110 + Root 29 : 91.856681670528430 + Root 30 : 119.590621612114800 + Root 31 : 119.590621612114900 + Root 32 : 123.333886292070300 + Root 33 : 123.333886292071400 + Root 34 : 125.389715553622200 + Root 35 : 129.166536104385700 + Root 36 : 157.590645628901300 + Root 37 : 157.590645628901400 + Root 38 : 159.219882094208500 + Root 39 : 161.679894278796900 + Root 40 : 161.679894278797000 + Iteration 2 Dimension 63 NMult 40 NNew 23 + CISAX will form 23 AO SS matrices at one time. + NMat= 23 NSing= 23 JSym2X= 0. + Root 1 has converged. + Root 2 has converged. + Root 3 has converged. + Root 4 not converged, maximum delta is 0.103227235058286 + Root 5 not converged, maximum delta is 0.103227235058286 + Root 6 has converged. + Root 7 not converged, maximum delta is 0.190855719091825 + Root 8 not converged, maximum delta is 0.190855719091825 + Root 9 has converged. + Root 10 has converged. + Excitation Energies [eV] at current iteration: + Root 1 : 7.440965190227938 Change is -0.000044434743076 + Root 2 : 12.658745811080890 Change is -0.000034762905533 + Root 3 : 14.378746518380980 Change is -0.000078184518231 + Root 4 : 15.984677340556770 Change is -0.000009417263848 + Root 5 : 15.984677340556820 Change is -0.000009417263806 + Root 6 : 18.828636707669690 Change is -0.000020819463353 + Root 7 : 20.491264627931570 Change is -0.000012894529718 + Root 8 : 20.491264627931580 Change is -0.000012894529721 + Root 9 : 27.874949473242690 Change is -0.000037049106642 + Root 10 : 34.911546558139940 Change is -0.000128732850432 + Root 11 : 36.101594767373570 Change is -0.000111936145032 + Root 12 : 46.070351050886970 Change is -0.000140502150131 + Root 13 : 50.495907044063650 Change is -0.000149526961787 + Root 14 : 50.495907044063780 Change is -0.000149526961853 + Root 15 : 53.096545495126210 Change is -0.000089199334516 + Root 16 : 53.096545495126530 Change is -0.000089199334408 + Root 17 : 53.851069026969730 Change is -0.000092843909467 + Root 18 : 53.851069026970160 Change is -0.000092843909328 + Root 19 : 55.816751469504480 Change is -0.000143180792763 + Root 20 : 55.816751469504730 Change is -0.000143180792739 + Root 21 : 59.891914721716060 Change is -0.000227684209086 + Root 22 : 59.891914721716160 Change is -0.000227684209328 + Root 23 : 60.490249572512560 Change is -0.000106900442134 + Root 24 : 65.379550401350400 Change is -0.000114990839891 + Root 25 : 70.094000273130390 Change is -0.000263955180089 + Root 26 : 70.094000273130430 Change is -0.000263955180101 + Root 27 : 83.571679553531810 Change is -0.000735480436069 + Root 28 : 84.998410097793060 Change is -0.000562029743049 + Root 29 : 91.856140001563830 Change is -0.000541668964596 + Root 30 : 119.590066784780800 Change is -0.000554827334004 + Root 31 : 119.590066784780800 Change is -0.000554827334077 + Root 32 : 123.333328499525100 Change is -0.000557792545239 + Root 33 : 123.333328499526500 Change is -0.000557792544973 + Root 34 : 125.389105430463900 Change is -0.000610123158259 + Root 35 : 129.166050671804900 Change is -0.000485432580750 + Root 36 : 157.590626908975100 Change is -0.000018719926324 + Root 37 : 157.590626908975100 Change is -0.000018719926203 + Root 38 : 159.219825561961100 Change is -0.000056532247382 + Root 39 : 161.679890833142100 Change is -0.000003445654733 + Root 40 : 161.679890833142300 Change is -0.000003445654733 + Convergence achieved on expansion vectors. + *********************************************************************** + Excited states from singles matrix: + *********************************************************************** + + 1PDM for each excited state written to RWF 633 + Ground to excited state transition densities written to RWF 633 + Ground to excited state transition electric dipole moments (Au): + state X Y Z Dip. S. Osc. + 1 0.0000 0.0000 2.4108 5.8121 1.0595 + 2 0.0000 0.0000 0.0000 0.0000 0.0000 + 3 0.0000 0.0000 -0.3163 0.1000 0.0352 + 4 0.8433 1.1954 0.0000 2.1401 0.8381 + 5 -1.1954 0.8433 0.0000 2.1401 0.8381 + 6 0.0000 0.0000 0.0000 0.0000 0.0000 + 7 0.0000 0.0000 0.0000 0.0000 0.0000 + 8 0.0000 0.0000 0.0000 0.0000 0.0000 + 9 0.0000 0.0000 0.2333 0.0544 0.0372 + 10 0.0000 0.0000 0.0000 0.0000 0.0000 + Ground to excited state transition velocity dipole moments (Au): + state X Y Z Dip. S. Osc. + 1 0.0000 0.0000 -0.3724 0.1387 0.3381 + 2 0.0000 0.0000 0.0000 0.0000 0.0000 + 3 0.0000 0.0000 -0.0002 0.0000 0.0000 + 4 -0.3613 -0.5122 0.0000 0.3930 0.4460 + 5 0.5122 -0.3613 0.0000 0.3930 0.4460 + 6 0.0000 0.0000 0.0000 0.0000 0.0000 + 7 0.0000 0.0000 0.0000 0.0000 0.0000 + 8 0.0000 0.0000 0.0000 0.0000 0.0000 + 9 0.0000 0.0000 -0.2591 0.0671 0.0437 + 10 0.0000 0.0000 0.0000 0.0000 0.0000 + Ground to excited state transition magnetic dipole moments (Au): + state X Y Z + 1 0.0000 0.0000 0.0000 + 2 0.0000 0.0000 0.0000 + 3 0.0000 0.0000 0.0000 + 4 0.8228 -0.5804 0.0000 + 5 0.5804 0.8228 0.0000 + 6 0.0000 0.0000 0.0000 + 7 0.2828 0.6121 0.0000 + 8 -0.6121 0.2828 0.0000 + 9 0.0000 0.0000 0.0000 + 10 0.0000 0.0000 0.0000 + Ground to excited state transition velocity quadrupole moments (Au): + state XX YY ZZ XY XZ YZ + 1 0.0000 0.0000 -1.1964 0.0000 0.0000 0.0000 + 2 -0.8830 -0.8830 -0.7318 0.0000 0.0000 0.0000 + 3 0.0000 0.0000 -0.0006 0.0000 0.0000 0.0000 + 4 0.0000 0.0000 0.0000 0.0000 -0.5804 -0.8228 + 5 0.0000 0.0000 0.0000 0.0000 0.8228 -0.5804 + 6 -0.2833 -0.2833 2.0749 0.0000 0.0000 0.0000 + 7 0.0000 0.0000 0.0000 0.0000 1.2562 -0.5803 + 8 0.0000 0.0000 0.0000 0.0000 0.5803 1.2562 + 9 0.0000 0.0000 -0.8323 0.0000 0.0000 0.0000 + 10 0.2642 0.2642 0.1367 0.0000 0.0000 0.0000 + <0|del|b> * + <0|del|b> * + Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss) + state XX YY ZZ R(velocity) E-M Angle + 1 0.0000 0.0000 0.0000 0.0000 90.00 + 2 0.0000 0.0000 0.0000 0.0000 90.00 + 3 0.0000 0.0000 0.0000 0.0000 90.00 + 4 0.0000 0.0000 0.0000 0.0000 90.00 + 5 0.0000 0.0000 0.0000 0.0000 90.00 + 6 0.0000 0.0000 0.0000 0.0000 90.00 + 7 0.0000 0.0000 0.0000 0.0000 90.00 + 8 0.0000 0.0000 0.0000 0.0000 90.00 + 9 0.0000 0.0000 0.0000 0.0000 90.00 + 10 0.0000 0.0000 0.0000 0.0000 90.00 + 1/2[<0|r|b>* + (<0|rxdel|b>*)*] + Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss) + state XX YY ZZ R(length) + 1 0.0000 0.0000 0.0000 0.0000 + 2 0.0000 0.0000 0.0000 0.0000 + 3 0.0000 0.0000 0.0000 0.0000 + 4 -490.6540 490.6546 0.0000 0.0002 + 5 490.6546 -490.6540 0.0000 0.0002 + 6 0.0000 0.0000 0.0000 0.0000 + 7 0.0000 0.0000 0.0000 0.0000 + 8 0.0000 0.0000 0.0000 0.0000 + 9 0.0000 0.0000 0.0000 0.0000 + 10 0.0000 0.0000 0.0000 0.0000 + 1/2[<0|del|b>* + (<0|r|b>*)*] (Au) + state X Y Z Dip. S. Osc.(frdel) + 1 0.0000 0.0000 -0.8978 0.8978 0.5985 + 2 0.0000 0.0000 0.0000 0.0000 0.0000 + 3 0.0000 0.0000 0.0001 -0.0001 0.0000 + 4 -0.3047 -0.6123 0.0000 0.9170 0.6114 + 5 -0.6123 -0.3047 0.0000 0.9170 0.6114 + 6 0.0000 0.0000 0.0000 0.0000 0.0000 + 7 0.0000 0.0000 0.0000 0.0000 0.0000 + 8 0.0000 0.0000 0.0000 0.0000 0.0000 + 9 0.0000 0.0000 -0.0605 0.0605 0.0403 + 10 0.0000 0.0000 0.0000 0.0000 0.0000 + + Excitation energies and oscillator strengths: + + Excited state symmetry could not be determined. + Excited State 1: Singlet-?Sym 7.4410 eV 166.62 nm f=1.0595 =0.000 + 1 -> 2 0.70361 + + Excited state symmetry could not be determined. + Excited State 2: Singlet-?Sym 12.6587 eV 97.94 nm f=0.0000 =0.000 + 1 -> 3 0.70686 + + Excited state symmetry could not be determined. + Excited State 3: Singlet-?Sym 14.3787 eV 86.23 nm f=0.0352 =0.000 + 1 -> 4 0.70345 + + Excited state symmetry could not be determined. + Excited State 4: Singlet-?Sym 15.9847 eV 77.56 nm f=0.8381 =0.000 + 1 -> 5 0.51076 + 1 -> 6 0.48891 + + Excited state symmetry could not be determined. + Excited State 5: Singlet-?Sym 15.9847 eV 77.56 nm f=0.8381 =0.000 + 1 -> 5 -0.48891 + 1 -> 6 0.51076 + + Excited state symmetry could not be determined. + Excited State 6: Singlet-?Sym 18.8286 eV 65.85 nm f=0.0000 =0.000 + 1 -> 7 0.70623 + + Excited state symmetry could not be determined. + Excited State 7: Singlet-?Sym 20.4913 eV 60.51 nm f=0.0000 =0.000 + 1 -> 8 0.68447 + 1 -> 9 -0.17673 + + Excited state symmetry could not be determined. + Excited State 8: Singlet-?Sym 20.4913 eV 60.51 nm f=0.0000 =0.000 + 1 -> 8 0.17673 + 1 -> 9 0.68447 + + Excited state symmetry could not be determined. + Excited State 9: Singlet-?Sym 27.8749 eV 44.48 nm f=0.0372 =0.000 + 1 -> 10 0.70540 + + Excited state symmetry could not be determined. + Excited State 10: Singlet-?Sym 34.9115 eV 35.51 nm f=0.0000 =0.000 + 1 -> 11 0.70606 + This state for optimization and/or second-order correction. + Total Energy, E(CIS) = 0.312813143670 + Copying the excited state density for this state as the 1-particle RhoCI density. + SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 10 LETran= 190. + Leave Link 914 at Fri Dec 4 12:38:33 2020, MaxMem= 33554432 cpu: 0.7 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) + Windowed orbitals will be sorted by symmetry type. + Range of M.O.s used for correlation: 1 70 + NBasis= 70 NAE= 1 NBE= 1 NFC= 0 NFV= 0 + NROrb= 70 NOA= 1 NOB= 1 NVA= 69 NVB= 69 + + **** Warning!!: The largest alpha MO coefficient is 0.12533884D+02 + + Leave Link 801 at Fri Dec 4 12:38:33 2020, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe) + Closed-shell transformation, MDV= 33554432 ITran=4 ISComp=1. + Semi-Direct transformation. + ModeAB= 2 MOrb= 1 LenV= 33275809 + LASXX= 166635 LTotXX= 166635 LenRXX= 166635 + LTotAB= 173881 MaxLAS= 173950 LenRXY= 173950 + NonZer= 333270 LenScr= 917504 LnRSAI= 0 + LnScr1= 0 LExtra= 0 Total= 1258089 + MaxDsk= -1 SrtSym= F ITran= 4 + DoSDTr: NPSUse= 1 + JobTyp=0 Pass 1: I= 1 to 1. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Complete sort for second half transformation. + Second half transformation complete. + Spin components of T(2) and E(2): + alpha-alpha T2 = 0.0000000000D+00 E2= 0.0000000000D+00 + alpha-beta T2 = 0.3654016671D-01 E2= -0.4527787555D-01 + beta-beta T2 = 0.0000000000D+00 E2= 0.0000000000D+00 + ANorm= 0.1018106167D+01 + E2 = -0.4527787555D-01 EUMP2 = -0.10154405164647D+01 + Leave Link 804 at Fri Dec 4 12:38:33 2020, MaxMem= 33554432 cpu: 0.3 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe) + CIDS: MDV= 33554432. + IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0 + Using DD3R+UMP44R for 1st iteration, S=T. + Using DD4RQ for 2nd and later iterations. + Keep R2 and R3 ints in memory in canonical form, NReq=8119048. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 2485 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Coupled Cluster theory with single and double substitutions + =========================================================== + Iterations= 50 Convergence= 0.100D-07 + Iteration Nr. 1 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + MP4(R+Q)= 0.16544611D-02 + Maximum subspace dimension= 5 + Norm of the A-vectors is 8.8111585D-02 conv= 1.00D-06. + RLE energy= -0.0610502113 + E3= -0.13386283D-01 EUMP3= -0.10288267990D+01 + E4(DQ)= -0.66866901D-02 UMP4(DQ)= -0.10355134891D+01 + E4(SDQ)= -0.78524060D-02 UMP4(SDQ)= -0.10366792050D+01 + VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: + DE(Corr)= -0.56975460E-01 E(Corr)= -1.0271381007 + NORM(A)= 0.10434227D+01 + Iteration Nr. 2 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Norm of the A-vectors is 4.2994808D-02 conv= 1.00D-06. + RLE energy= -0.0743284868 + DE(Corr)= -0.67154157E-01 E(CORR)= -1.0373167978 Delta=-1.02D-02 + NORM(A)= 0.10722517D+01 + Iteration Nr. 3 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Norm of the A-vectors is 5.6940052D-03 conv= 1.00D-06. + RLE energy= -0.0738543107 + DE(Corr)= -0.73737900E-01 E(CORR)= -1.0439005406 Delta=-6.58D-03 + NORM(A)= 0.10731415D+01 + Iteration Nr. 4 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Norm of the A-vectors is 1.7207173D-03 conv= 1.00D-06. + RLE energy= -0.0743428499 + DE(Corr)= -0.74067154E-01 E(CORR)= -1.0442297951 Delta=-3.29D-04 + NORM(A)= 0.10744737D+01 + Iteration Nr. 5 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Norm of the A-vectors is 2.3162721D-04 conv= 1.00D-06. + RLE energy= -0.0742750800 + DE(Corr)= -0.74310243E-01 E(CORR)= -1.0444728835 Delta=-2.43D-04 + NORM(A)= 0.10743176D+01 + Iteration Nr. 6 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Norm of the A-vectors is 3.7223022D-05 conv= 1.00D-06. + RLE energy= -0.0742802204 + DE(Corr)= -0.74277897E-01 E(CORR)= -1.0444405379 Delta= 3.23D-05 + NORM(A)= 0.10743343D+01 + Iteration Nr. 7 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Norm of the A-vectors is 6.8419117D-06 conv= 1.00D-06. + RLE energy= -0.0742813303 + DE(Corr)= -0.74280820E-01 E(CORR)= -1.0444434610 Delta=-2.92D-06 + NORM(A)= 0.10743367D+01 + Iteration Nr. 8 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Norm of the A-vectors is 1.7360061D-06 conv= 1.00D-06. + RLE energy= -0.0742809225 + DE(Corr)= -0.74281136E-01 E(CORR)= -1.0444437773 Delta=-3.16D-07 + NORM(A)= 0.10743359D+01 + Iteration Nr. 9 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Norm of the A-vectors is 4.3669159D-07 conv= 1.00D-06. + RLE energy= -0.0742810264 + DE(Corr)= -0.74280977E-01 E(CORR)= -1.0444436177 Delta= 1.60D-07 + NORM(A)= 0.10743362D+01 + Iteration Nr. 10 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Norm of the A-vectors is 5.1444643D-08 conv= 1.00D-06. + RLE energy= -0.0742810237 + DE(Corr)= -0.74281022E-01 E(CORR)= -1.0444436632 Delta=-4.55D-08 + NORM(A)= 0.10743362D+01 + Iteration Nr. 11 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Norm of the A-vectors is 8.2909403D-09 conv= 1.00D-06. + RLE energy= -0.0742810214 + DE(Corr)= -0.74281022E-01 E(CORR)= -1.0444436632 Delta= 8.07D-12 + NORM(A)= 0.10743362D+01 + CI/CC converged in 11 iterations to DelEn= 8.07D-12 Conv= 1.00D-08 ErrA1= 8.29D-09 Conv= 1.00D-06 + Dominant configurations: + *********************** + Spin Case I J A B Value + ABAB 1 1 2 2 -0.324125D+00 + ABAB 1 1 2 4 0.124619D+00 + ABAB 1 1 4 2 0.124619D+00 + Largest amplitude= 3.24D-01 + + Z-AMPLITUDE ITERATIONS + + + ====================================== + + EOM-CCSD + + ====================================== + + Processing Closed Shell Singlets + + ***************************************************** + Starting Irrep 1 + Dimension of the space: + Singles AA= 69, Singles BB= 69, Doubles AA= 0, + Doubles AB= 4761, Doubles BB= 0, Total= 4830 + EnOnly = T DoTwo = F, DoSame = F, DoRgt = T, DoLft = F, DoTrip = F, + MSek = 10, InMSek = 10, MConv = 10, MaxMI = 200, Conv = 1.00D-05 + + Right Eigenvector. + + Vector Nr. 1 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 2 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 3 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 4 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 5 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 6 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 7 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 8 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 9 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 10 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 10, NOld= 0, NNew= 10 + Right eigenvalues (eV) at iteration 1 + Root 1 = 9.526073943247 + Root 2 = 14.535434011161 + Root 3 = 16.465577004663 + Root 4 = 17.893997907884 + Root 5 = 17.893997907884 + Root 6 = 20.819531264214 + Root 7 = 22.453063014712 + Root 8 = 22.453063014712 + Root 9 = 29.866966065329 + Root 10 = 36.931871438631 + Right complex eigenvalues found among the MSek states: 4 + Norms of the Right Residuals + Root I= 1 Norm= 4.37D-01 Max= 1.21D-01 + Root I= 2 Norm= 3.32D-01 Max= 9.03D-02 + Root I= 3 Norm= 4.60D-01 Max= 1.02D-01 + Root I= 4 Norm= 3.64D-01 Max= 1.23D-01 + Root I= 5 Norm= 3.64D-01 Max= 1.03D-01 + Root I= 6 Norm= 3.92D-01 Max= 1.42D-01 + Root I= 7 Norm= 3.73D-01 Max= 1.36D-01 + Root I= 8 Norm= 3.73D-01 Max= 1.20D-01 + Root I= 9 Norm= 3.70D-01 Max= 1.16D-01 + Root I= 10 Norm= 5.02D-01 Max= 1.27D-01 + Root I= 11 Norm= 8.19D-01 Max= 6.95D-01 + Root I= 12 Norm= 8.19D-01 Max= 6.00D-01 + Root I= 13 Norm= 9.55D-01 Max= 8.17D-01 + Root I= 14 Norm= 9.55D-01 Max= 6.70D-01 + New vectors created: 14 + + Right Eigenvector. + + Vector Nr. 11 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 12 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 13 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 14 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 15 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 16 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 17 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 18 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 19 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 20 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 21 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 22 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 23 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 24 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 24, NOld= 10, NNew= 14 + Right eigenvalues (eV) at iteration 2 + Root 1 = 8.309179020270 + Root 2 = 11.622834935588 + Root 3 = 13.760220753571 + Root 4 = 14.454607638290 + Root 5 = 16.617598585399 + Root 6 = 16.617598585399 + Root 7 = 18.571580371966 + Root 8 = 18.571580371966 + Root 9 = 21.649013926933 + Root 10 = 21.969857011084 + Right complex eigenvalues found among the MSek states: 4 + Norms of the Right Residuals + Root I= 1 Norm= 1.49D-01 Max= 2.12D-02 + Root I= 2 Norm= 3.61D-01 Max= 7.49D-02 + Root I= 3 Norm= 1.61D-01 Max= 6.63D-02 + Root I= 4 Norm= 1.77D-01 Max= 5.17D-02 + Root I= 5 Norm= 9.58D-02 Max= 3.40D-02 + Root I= 6 Norm= 9.58D-02 Max= 3.74D-02 + Root I= 7 Norm= 1.97D-01 Max= 1.05D-01 + Root I= 8 Norm= 1.97D-01 Max= 9.84D-02 + Root I= 9 Norm= 2.15D-01 Max= 9.94D-02 + Root I= 10 Norm= 4.58D-01 Max= 1.27D-01 + Root I= 11 Norm= 6.44D-01 Max= 5.77D-01 + Root I= 12 Norm= 6.44D-01 Max= 4.90D-01 + Root I= 13 Norm= 8.56D-01 Max= 4.90D-01 + Root I= 14 Norm= 8.56D-01 Max= 4.29D-01 + New vectors created: 14 + + Right Eigenvector. + + Vector Nr. 25 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 26 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 27 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 28 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 29 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 30 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 31 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 32 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 33 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 34 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 35 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 36 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 37 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 38 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 38, NOld= 24, NNew= 14 + Right eigenvalues (eV) at iteration 3 + Root 1 = 8.237576377837 + Root 2 = 10.399302516998 + Root 3 = 13.492595393569 + Root 4 = 14.119824322878 + Root 5 = 16.513426715487 + Root 6 = 16.513426715487 + Root 7 = 18.050553604067 + Root 8 = 18.050553604067 + Root 9 = 19.614492158144 + Root 10 = 20.263241063209 + Right complex eigenvalues found among the MSek states: 4 + Norms of the Right Residuals + Root I= 1 Norm= 3.29D-02 Max= 4.30D-03 + Root I= 2 Norm= 8.71D-02 Max= 1.41D-02 + Root I= 3 Norm= 5.70D-02 Max= 1.06D-02 + Root I= 4 Norm= 5.05D-02 Max= 1.14D-02 + Root I= 5 Norm= 2.50D-02 Max= 5.52D-03 + Root I= 6 Norm= 2.50D-02 Max= 7.24D-03 + Root I= 7 Norm= 5.16D-02 Max= 1.53D-02 + Root I= 8 Norm= 5.16D-02 Max= 1.62D-02 + Root I= 9 Norm= 1.31D-01 Max= 3.02D-02 + Root I= 10 Norm= 1.73D-01 Max= 3.76D-02 + Root I= 11 Norm= 6.39D-01 Max= 5.17D-01 + Root I= 12 Norm= 6.39D-01 Max= 4.54D-01 + Root I= 13 Norm= 8.06D-01 Max= 3.85D-01 + Root I= 14 Norm= 8.06D-01 Max= 4.69D-01 + New vectors created: 14 + + Right Eigenvector. + + Vector Nr. 39 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 40 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 41 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 42 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 43 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 44 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 45 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 46 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 47 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 48 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 49 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 50 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 51 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 52 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 52, NOld= 38, NNew= 14 + Right eigenvalues (eV) at iteration 4 + Root 1 = 8.236550959823 + Root 2 = 10.349139229907 + Root 3 = 13.477139044714 + Root 4 = 14.103876971806 + Root 5 = 16.511151040331 + Root 6 = 16.511151040331 + Root 7 = 18.033367325180 + Root 8 = 18.033367325180 + Root 9 = 19.381289857015 + Root 10 = 20.018325267751 + Right complex eigenvalues found among the MSek states: 4 + Norms of the Right Residuals + Root I= 1 Norm= 4.90D-03 Max= 7.25D-04 + Root I= 2 Norm= 1.38D-02 Max= 2.75D-03 + Root I= 3 Norm= 1.16D-02 Max= 2.16D-03 + Root I= 4 Norm= 1.02D-02 Max= 1.69D-03 + Root I= 5 Norm= 5.05D-03 Max= 9.22D-04 + Root I= 6 Norm= 5.05D-03 Max= 1.18D-03 + Root I= 7 Norm= 9.04D-03 Max= 2.64D-03 + Root I= 8 Norm= 9.04D-03 Max= 2.80D-03 + Root I= 9 Norm= 4.10D-02 Max= 7.06D-03 + Root I= 10 Norm= 7.14D-02 Max= 1.41D-02 + Root I= 11 Norm= 7.10D-01 Max= 4.98D-01 + Root I= 12 Norm= 7.10D-01 Max= 6.49D-01 + Root I= 13 Norm= 7.00D-01 Max= 4.04D-01 + Root I= 14 Norm= 7.00D-01 Max= 3.86D-01 + New vectors created: 14 + + Right Eigenvector. + + Vector Nr. 53 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 54 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 55 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 56 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 57 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 58 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 59 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 60 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 61 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 62 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 63 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 64 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 65 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 66 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 66, NOld= 52, NNew= 14 + Right eigenvalues (eV) at iteration 5 + Root 1 = 8.236174444473 + Root 2 = 10.347206448221 + Root 3 = 13.475255417120 + Root 4 = 14.102249285215 + Root 5 = 16.510332950557 + Root 6 = 16.510332950557 + Root 7 = 18.030422965306 + Root 8 = 18.030422965306 + Root 9 = 19.372636607958 + Root 10 = 19.982221684713 + Right complex eigenvalues found among the MSek states: 4 + Norms of the Right Residuals + Root I= 1 Norm= 6.56D-04 Max= 9.70D-05 + Root I= 2 Norm= 1.81D-03 Max= 3.46D-04 + Root I= 3 Norm= 1.77D-03 Max= 3.25D-04 + Root I= 4 Norm= 1.85D-03 Max= 2.90D-04 + Root I= 5 Norm= 8.48D-04 Max= 1.35D-04 + Root I= 6 Norm= 8.48D-04 Max= 1.58D-04 + Root I= 7 Norm= 1.92D-03 Max= 3.59D-04 + Root I= 8 Norm= 1.92D-03 Max= 2.87D-04 + Root I= 9 Norm= 7.15D-03 Max= 1.46D-03 + Root I= 10 Norm= 1.57D-02 Max= 2.69D-03 + Root I= 11 Norm= 7.27D-01 Max= 5.57D-01 + Root I= 12 Norm= 7.27D-01 Max= 6.51D-01 + Root I= 13 Norm= 7.65D-01 Max= 3.77D-01 + Root I= 14 Norm= 7.65D-01 Max= 4.30D-01 + New vectors created: 14 + + Right Eigenvector. + + Vector Nr. 67 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 68 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 69 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 70 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 71 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 72 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 73 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 74 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 75 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 76 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 77 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 78 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 79 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 80 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 80, NOld= 66, NNew= 14 + Right eigenvalues (eV) at iteration 6 + Root 1 = 8.236101156548 + Root 2 = 10.347103477486 + Root 3 = 13.475159778051 + Root 4 = 14.102175016327 + Root 5 = 16.510112697974 + Root 6 = 16.510112697974 + Root 7 = 18.029875573156 + Root 8 = 18.029875573156 + Root 9 = 19.372335860374 + Root 10 = 19.978885010243 + Right complex eigenvalues found among the MSek states: 4 + Norms of the Right Residuals + Root I= 1 Norm= 1.04D-04 Max= 1.72D-05 + Root I= 2 Norm= 2.77D-04 Max= 3.99D-05 + Root I= 3 Norm= 2.46D-04 Max= 4.58D-05 + Root I= 4 Norm= 2.51D-04 Max= 4.00D-05 + Root I= 5 Norm= 9.15D-05 Max= 1.56D-05 + Root I= 6 Norm= 9.15D-05 Max= 1.40D-05 + Root I= 7 Norm= 3.08D-04 Max= 4.54D-05 + Root I= 8 Norm= 3.08D-04 Max= 4.97D-05 + Root I= 9 Norm= 1.65D-03 Max= 2.96D-04 + Root I= 10 Norm= 2.58D-03 Max= 4.54D-04 + Root I= 11 Norm= 6.47D-01 Max= 5.45D-01 + Root I= 12 Norm= 6.47D-01 Max= 5.91D-01 + Root I= 13 Norm= 6.98D-01 Max= 3.89D-01 + Root I= 14 Norm= 6.98D-01 Max= 3.56D-01 + New vectors created: 14 + + Right Eigenvector. + + Vector Nr. 81 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 82 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 83 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 84 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 85 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 86 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 87 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 88 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 89 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 90 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 91 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 92 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 93 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 94 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 94, NOld= 80, NNew= 14 + Right eigenvalues (eV) at iteration 7 + Root 1 = 8.236093414253 + Root 2 = 10.347112525228 + Root 3 = 13.475158070729 + Root 4 = 14.102146392045 + Root 5 = 16.510106215925 + Root 6 = 16.510106215925 + Root 7 = 18.029891410812 + Root 8 = 18.029891410812 + Root 9 = 19.372301702185 + Root 10 = 19.978735188465 + Right complex eigenvalues found among the MSek states: 2 + Norms of the Right Residuals + Root I= 1 Norm= 1.21D-05 Max= 1.96D-06 + Root I= 2 Norm= 5.05D-05 Max= 9.55D-06 + Root I= 3 Norm= 4.51D-05 Max= 8.82D-06 + Root I= 4 Norm= 4.28D-05 Max= 6.67D-06 + Root I= 5 Norm= 1.36D-05 Max= 2.58D-06 + Root I= 6 Norm= 1.36D-05 Max= 2.31D-06 + Root I= 7 Norm= 3.36D-05 Max= 5.81D-06 + Root I= 8 Norm= 3.36D-05 Max= 7.13D-06 + Root I= 9 Norm= 3.57D-04 Max= 5.65D-05 + Root I= 10 Norm= 8.17D-04 Max= 1.25D-04 + Root I= 11 Norm= 7.18D-01 Max= 3.99D-01 + Root I= 12 Norm= 7.18D-01 Max= 4.08D-01 + New vectors created: 12 + + Right Eigenvector. + + Vector Nr. 95 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 96 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 97 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 98 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 99 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 100 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 101 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 102 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 103 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 104 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 105 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 106 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 106, NOld= 94, NNew= 12 + Right eigenvalues (eV) at iteration 8 + Root 1 = 8.236093023737 + Root 2 = 10.347117780003 + Root 3 = 13.475159572175 + Root 4 = 14.102144083380 + Root 5 = 16.510106010892 + Root 6 = 16.510106010892 + Root 7 = 18.029887380029 + Root 8 = 18.029887380029 + Root 9 = 19.372314762259 + Root 10 = 19.978700284066 + Right complex eigenvalues found among the MSek states: 2 + Norms of the Right Residuals + Root I= 1 Norm= 1.46D-06 Max= 2.09D-07 + Root I= 2 Norm= 7.79D-06 Max= 1.38D-06 + Root I= 3 Norm= 1.08D-05 Max= 2.11D-06 + Root I= 4 Norm= 5.42D-06 Max= 8.03D-07 + Root I= 5 Norm= 1.93D-06 Max= 3.28D-07 + Root I= 6 Norm= 1.92D-06 Max= 3.40D-07 + Root I= 7 Norm= 3.21D-06 Max= 4.43D-07 + Root I= 8 Norm= 3.21D-06 Max= 4.56D-07 + Root I= 9 Norm= 5.03D-05 Max= 8.32D-06 + Root I= 10 Norm= 2.39D-04 Max= 3.78D-05 + Root I= 11 Norm= 6.82D-01 Max= 3.93D-01 + Root I= 12 Norm= 6.82D-01 Max= 3.93D-01 + New vectors created: 10 + + Right Eigenvector. + + Vector Nr. 107 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 108 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 109 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 110 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 111 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 112 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 113 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 114 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 115 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 116 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 116, NOld= 106, NNew= 10 + Right eigenvalues (eV) at iteration 9 + Root 1 = 8.236093022254 + Root 2 = 10.347117923970 + Root 3 = 13.475160251162 + Root 4 = 14.102144054377 + Root 5 = 16.510106202608 + Root 6 = 16.510106202608 + Root 7 = 18.029887269080 + Root 8 = 18.029887269080 + Root 9 = 19.372313395786 + Root 10 = 19.978687460096 + Norms of the Right Residuals + Root I= 1 Norm= 9.91D-07 Max= 1.61D-07 + Root I= 2 Norm= 9.59D-07 Max= 2.38D-07 + Root I= 3 Norm= 1.53D-06 Max= 2.47D-07 + Root I= 4 Norm= 3.45D-06 Max= 6.38D-07 + Root I= 5 Norm= 5.00D-07 Max= 7.71D-08 + Root I= 6 Norm= 5.09D-07 Max= 8.74D-08 + Root I= 7 Norm= 4.19D-07 Max= 7.97D-08 + Root I= 8 Norm= 4.18D-07 Max= 7.70D-08 + Root I= 9 Norm= 5.90D-06 Max= 8.48D-07 + Root I= 10 Norm= 4.08D-05 Max= 8.33D-06 + New vectors created: 5 + + Right Eigenvector. + + Vector Nr. 117 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 118 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 119 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 120 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 121 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 121, NOld= 116, NNew= 5 + Right eigenvalues (eV) at iteration 10 + Root 1 = 8.236093022254 + Root 2 = 10.347117914403 + Root 3 = 13.475160226152 + Root 4 = 14.102144054377 + Root 5 = 16.510106256053 + Root 6 = 16.510106256783 + Root 7 = 18.029887257255 + Root 8 = 18.029887257255 + Root 9 = 19.372313395786 + Root 10 = 19.978685539921 + Norms of the Right Residuals + Root I= 1 Norm= 9.91D-07 Max= 1.61D-07 + Root I= 2 Norm= 9.31D-07 Max= 2.26D-07 + Root I= 3 Norm= 7.35D-07 Max= 2.15D-07 + Root I= 4 Norm= 3.45D-06 Max= 6.38D-07 + Root I= 5 Norm= 2.44D-07 Max= 3.70D-08 + Root I= 6 Norm= 2.01D-07 Max= 2.63D-08 + Root I= 7 Norm= 1.90D-07 Max= 2.43D-08 + Root I= 8 Norm= 1.86D-07 Max= 2.50D-08 + Root I= 9 Norm= 5.90D-06 Max= 8.48D-07 + Root I= 10 Norm= 6.31D-06 Max= 1.07D-06 + New vectors created: 4 + + Right Eigenvector. + + Vector Nr. 122 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 123 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 124 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 125 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 125, NOld= 121, NNew= 4 + Right eigenvalues (eV) at iteration 11 + Root 1 = 8.236093022254 + Root 2 = 10.347117914403 + Root 3 = 13.475160226152 + Root 4 = 14.102144054377 + Root 5 = 16.510106259687 + Root 6 = 16.510106260159 + Root 7 = 18.029887256070 + Root 8 = 18.029887256070 + Root 9 = 19.372313395786 + Root 10 = 19.978685539921 + Norms of the Right Residuals + Root I= 1 Norm= 9.91D-07 Max= 1.61D-07 + Root I= 2 Norm= 9.31D-07 Max= 2.26D-07 + Root I= 3 Norm= 7.35D-07 Max= 2.15D-07 + Root I= 4 Norm= 3.45D-06 Max= 6.38D-07 + Root I= 5 Norm= 2.22D-07 Max= 3.47D-08 + Root I= 6 Norm= 2.11D-07 Max= 3.57D-08 + Root I= 7 Norm= 1.74D-07 Max= 2.47D-08 + Root I= 8 Norm= 1.63D-07 Max= 1.97D-08 + Root I= 9 Norm= 5.90D-06 Max= 8.48D-07 + Root I= 10 Norm= 6.31D-06 Max= 1.07D-06 + New vectors created: 2 + + Right Eigenvector. + + Vector Nr. 126 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 127 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 127, NOld= 125, NNew= 2 + Right eigenvalues (eV) at iteration 12 + Root 1 = 8.236093022254 + Root 2 = 10.347117914403 + Root 3 = 13.475160226152 + Root 4 = 14.102144054377 + Root 5 = 16.510106260322 + Root 6 = 16.510106260322 + Root 7 = 18.029887256070 + Root 8 = 18.029887256070 + Root 9 = 19.372313395786 + Root 10 = 19.978685539921 + Norms of the Right Residuals + Root I= 1 Norm= 9.91D-07 Max= 1.61D-07 + Root I= 2 Norm= 9.31D-07 Max= 2.26D-07 + Root I= 3 Norm= 7.35D-07 Max= 2.15D-07 + Root I= 4 Norm= 3.45D-06 Max= 6.38D-07 + Root I= 5 Norm= 1.74D-07 Max= 2.66D-08 + Root I= 6 Norm= 1.84D-07 Max= 2.89D-08 + Root I= 7 Norm= 1.80D-07 Max= 2.60D-08 + Root I= 8 Norm= 1.57D-07 Max= 2.33D-08 + Root I= 9 Norm= 5.90D-06 Max= 8.48D-07 + Root I= 10 Norm= 6.31D-06 Max= 1.07D-06 + New vectors created: 3 + + Right Eigenvector. + + Vector Nr. 128 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 129 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 130 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 130, NOld= 127, NNew= 3 + Right eigenvalues (eV) at iteration 13 + Root 1 = 8.236093022254 + Root 2 = 10.347117914403 + Root 3 = 13.475160226152 + Root 4 = 14.102144054377 + Root 5 = 16.510106260577 + Root 6 = 16.510106260853 + Root 7 = 18.029887255873 + Root 8 = 18.029887255873 + Root 9 = 19.372313395786 + Root 10 = 19.978685539921 + Norms of the Right Residuals + Root I= 1 Norm= 9.91D-07 Max= 1.61D-07 + Root I= 2 Norm= 9.31D-07 Max= 2.26D-07 + Root I= 3 Norm= 7.35D-07 Max= 2.15D-07 + Root I= 4 Norm= 3.45D-06 Max= 6.38D-07 + Root I= 5 Norm= 2.13D-07 Max= 3.48D-08 + Root I= 6 Norm= 1.92D-07 Max= 3.23D-08 + Root I= 7 Norm= 1.66D-07 Max= 2.39D-08 + Root I= 8 Norm= 1.77D-07 Max= 2.57D-08 + Root I= 9 Norm= 5.90D-06 Max= 8.48D-07 + Root I= 10 Norm= 6.31D-06 Max= 1.07D-06 + New vectors created: 4 + + Right Eigenvector. + + Vector Nr. 131 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 132 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 133 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 134 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 134, NOld= 130, NNew= 4 + Right eigenvalues (eV) at iteration 14 + Root 1 = 8.236093022254 + Root 2 = 10.347117914403 + Root 3 = 13.475160226152 + Root 4 = 14.102144054376 + Root 5 = 16.510106260686 + Root 6 = 16.510106261166 + Root 7 = 18.029887255537 + Root 8 = 18.029887255537 + Root 9 = 19.372313395786 + Root 10 = 19.978685539921 + Norms of the Right Residuals + Root I= 1 Norm= 9.91D-07 Max= 1.61D-07 + Root I= 2 Norm= 9.31D-07 Max= 2.26D-07 + Root I= 3 Norm= 7.35D-07 Max= 2.15D-07 + Root I= 4 Norm= 3.45D-06 Max= 6.38D-07 + Root I= 5 Norm= 1.48D-07 Max= 1.96D-08 + Root I= 6 Norm= 1.19D-07 Max= 1.69D-08 + Root I= 7 Norm= 1.84D-07 Max= 2.72D-08 + Root I= 8 Norm= 1.79D-07 Max= 2.86D-08 + Root I= 9 Norm= 5.90D-06 Max= 8.48D-07 + Root I= 10 Norm= 6.31D-06 Max= 1.07D-06 + New vectors created: 2 + + Right Eigenvector. + + Vector Nr. 135 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 136 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 136, NOld= 134, NNew= 2 + Right eigenvalues (eV) at iteration 15 + Root 1 = 8.236093022254 + Root 2 = 10.347117914403 + Root 3 = 13.475160226152 + Root 4 = 14.102144054377 + Root 5 = 16.510106260684 + Root 6 = 16.510106261167 + Root 7 = 18.029887255507 + Root 8 = 18.029887255507 + Root 9 = 19.372313395786 + Root 10 = 19.978685539921 + Norms of the Right Residuals + Root I= 1 Norm= 9.91D-07 Max= 1.61D-07 + Root I= 2 Norm= 9.31D-07 Max= 2.26D-07 + Root I= 3 Norm= 7.35D-07 Max= 2.15D-07 + Root I= 4 Norm= 3.45D-06 Max= 6.38D-07 + Root I= 5 Norm= 1.45D-07 Max= 1.95D-08 + Root I= 6 Norm= 1.19D-07 Max= 1.68D-08 + Root I= 7 Norm= 1.86D-07 Max= 2.82D-08 + Root I= 8 Norm= 1.81D-07 Max= 2.57D-08 + Root I= 9 Norm= 5.90D-06 Max= 8.48D-07 + Root I= 10 Norm= 6.31D-06 Max= 1.07D-06 + New vectors created: 2 + + Right Eigenvector. + + Vector Nr. 137 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 138 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 138, NOld= 136, NNew= 2 + Right eigenvalues (eV) at iteration 16 + Root 1 = 8.236093022254 + Root 2 = 10.347117914403 + Root 3 = 13.475160226152 + Root 4 = 14.102144054377 + Root 5 = 16.510106260684 + Root 6 = 16.510106261167 + Root 7 = 18.029887255406 + Root 8 = 18.029887255406 + Root 9 = 19.372313395786 + Root 10 = 19.978685539921 + Norms of the Right Residuals + Root I= 1 Norm= 9.91D-07 Max= 1.61D-07 + Root I= 2 Norm= 9.31D-07 Max= 2.26D-07 + Root I= 3 Norm= 7.35D-07 Max= 2.15D-07 + Root I= 4 Norm= 3.45D-06 Max= 6.38D-07 + Root I= 5 Norm= 1.45D-07 Max= 1.95D-08 + Root I= 6 Norm= 1.19D-07 Max= 1.68D-08 + Root I= 7 Norm= 1.63D-07 Max= 2.13D-08 + Root I= 8 Norm= 1.69D-07 Max= 2.86D-08 + Root I= 9 Norm= 5.90D-06 Max= 8.48D-07 + Root I= 10 Norm= 6.31D-06 Max= 1.07D-06 + New vectors created: 1 + + Right Eigenvector. + + Vector Nr. 139 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 139, NOld= 138, NNew= 1 + Right eigenvalues (eV) at iteration 17 + Root 1 = 8.236093022254 + Root 2 = 10.347117914403 + Root 3 = 13.475160226152 + Root 4 = 14.102144054376 + Root 5 = 16.510106260684 + Root 6 = 16.510106261166 + Root 7 = 18.029887255459 + Root 8 = 18.029887255459 + Root 9 = 19.372313395786 + Root 10 = 19.978685539921 + Norms of the Right Residuals + Root I= 1 Norm= 9.91D-07 Max= 1.61D-07 + Root I= 2 Norm= 9.31D-07 Max= 2.26D-07 + Root I= 3 Norm= 7.35D-07 Max= 2.15D-07 + Root I= 4 Norm= 3.45D-06 Max= 6.38D-07 + Root I= 5 Norm= 1.45D-07 Max= 1.95D-08 + Root I= 6 Norm= 1.19D-07 Max= 1.68D-08 + Root I= 7 Norm= 1.52D-07 Max= 2.42D-08 + Root I= 8 Norm= 1.47D-07 Max= 1.94D-08 + Root I= 9 Norm= 5.90D-06 Max= 8.48D-07 + Root I= 10 Norm= 6.31D-06 Max= 1.07D-06 + New vectors created: 0 + Final Eigenvalues for Irrep 1: + Root Hartree eV nm + 1 0.302670862477 8.236093022254 150.537624097973 + 2 0.380249603161 10.347117914403 119.824852260955 + 3 0.495203047932 13.475160226152 92.009434738579 + 4 0.518244280654 14.102144054376 87.918678935578 + 5 0.606735267318 16.510106260684 75.095935534496 + 6 0.606735267336 16.510106261166 75.095935532301 + 7 0.662586193628 18.029887255459 68.765925036199 + 8 0.662586193628 18.029887255459 68.765925036199 + 9 0.711919448680 19.372313395786 64.000713290633 + 10 0.734203215917 19.978685539921 62.058230654994 + + ============================================== + + EOM-CCSD transition properties + + ============================================== + + Excitation energies and oscillator strengths: + + ---------------------------------------------- + Excited State 1: Singlet-A 8.2361 eV 150.54 nm f=? + Right Eigenvector + Alpha Singles Amplitudes + I SymI A SymA Value + 1 1 2 1 0.687531 + Beta Singles Amplitudes + I SymI A SymA Value + 1 1 2 1 0.687531 + Alpha-Beta Doubles Amplitudes + I SymI J SymJ A SymA B SymB Value + 1 1 1 1 2 1 7 1 -0.129063 + 1 1 1 1 7 1 2 1 -0.129063 + + ---------------------------------------------- + Excited State 2: Singlet-A 10.3471 eV 119.82 nm f=? + Right Eigenvector + Alpha Singles Amplitudes + I SymI A SymA Value + 1 1 3 1 -0.209286 + 1 1 7 1 -0.159841 + Beta Singles Amplitudes + I SymI A SymA Value + 1 1 3 1 -0.209286 + 1 1 7 1 -0.159841 + Alpha-Beta Doubles Amplitudes + I SymI J SymJ A SymA B SymB Value + 1 1 1 1 2 1 2 1 0.870492 + 1 1 1 1 2 1 4 1 -0.199766 + 1 1 1 1 4 1 2 1 -0.199766 + + ---------------------------------------------- + Excited State 3: Singlet-A 13.4752 eV 92.01 nm f=? + Right Eigenvector + Alpha Singles Amplitudes + I SymI A SymA Value + 1 1 3 1 0.625454 + Beta Singles Amplitudes + I SymI A SymA Value + 1 1 3 1 0.625454 + Alpha-Beta Doubles Amplitudes + I SymI J SymJ A SymA B SymB Value + 1 1 1 1 2 1 2 1 0.365792 + 1 1 1 1 2 1 4 1 0.130574 + 1 1 1 1 4 1 2 1 0.130574 + 1 1 1 1 4 1 4 1 -0.147380 + + ---------------------------------------------- + Excited State 4: Singlet-A 14.1021 eV 87.92 nm f=? + Right Eigenvector + Alpha Singles Amplitudes + I SymI A SymA Value + 1 1 4 1 -0.590072 + Beta Singles Amplitudes + I SymI A SymA Value + 1 1 4 1 -0.590072 + Alpha-Beta Doubles Amplitudes + I SymI J SymJ A SymA B SymB Value + 1 1 1 1 2 1 3 1 -0.362908 + 1 1 1 1 3 1 2 1 -0.362908 + + ---------------------------------------------- + Excited State 5: Singlet-A 16.5101 eV 75.10 nm f=? + Right Eigenvector + Alpha Singles Amplitudes + I SymI A SymA Value + 1 1 5 1 0.640329 + 1 1 6 1 0.213600 + Beta Singles Amplitudes + I SymI A SymA Value + 1 1 5 1 0.640329 + 1 1 6 1 0.213600 + Alpha-Beta Doubles Amplitudes + I SymI J SymJ A SymA B SymB Value + 1 1 1 1 2 1 8 1 -0.141757 + 1 1 1 1 2 1 9 1 -0.118189 + 1 1 1 1 8 1 2 1 -0.141757 + 1 1 1 1 9 1 2 1 -0.118189 + + ---------------------------------------------- + Excited State 6: Singlet-A 16.5101 eV 75.10 nm f=? + Right Eigenvector + Alpha Singles Amplitudes + I SymI A SymA Value + 1 1 5 1 0.227319 + 1 1 6 1 0.635588 + Beta Singles Amplitudes + I SymI A SymA Value + 1 1 5 1 0.227319 + 1 1 6 1 0.635588 + Alpha-Beta Doubles Amplitudes + I SymI J SymJ A SymA B SymB Value + 1 1 1 1 2 1 9 1 -0.184483 + 1 1 1 1 9 1 2 1 -0.184483 + + ---------------------------------------------- + Excited State 7: Singlet-A 18.0299 eV 68.77 nm f=? + Right Eigenvector + Alpha Singles Amplitudes + I SymI A SymA Value + 1 1 8 1 0.342529 + 1 1 9 1 -0.307046 + Beta Singles Amplitudes + I SymI A SymA Value + 1 1 8 1 0.342529 + 1 1 9 1 -0.307046 + Alpha-Beta Doubles Amplitudes + I SymI J SymJ A SymA B SymB Value + 1 1 1 1 2 1 5 1 -0.230369 + 1 1 1 1 2 1 6 1 0.456948 + 1 1 1 1 4 1 6 1 -0.131181 + 1 1 1 1 5 1 2 1 -0.230369 + 1 1 1 1 6 1 2 1 0.456948 + 1 1 1 1 6 1 4 1 -0.131181 + + ---------------------------------------------- + Excited State 8: Singlet-A 18.0299 eV 68.77 nm f=? + Right Eigenvector + Alpha Singles Amplitudes + I SymI A SymA Value + 1 1 8 1 0.341517 + 1 1 9 1 0.308171 + Beta Singles Amplitudes + I SymI A SymA Value + 1 1 8 1 0.341517 + 1 1 9 1 0.308171 + Alpha-Beta Doubles Amplitudes + I SymI J SymJ A SymA B SymB Value + 1 1 1 1 2 1 5 1 -0.478731 + 1 1 1 1 2 1 6 1 -0.180801 + 1 1 1 1 4 1 5 1 0.137435 + 1 1 1 1 5 1 2 1 -0.478731 + 1 1 1 1 5 1 4 1 0.137435 + 1 1 1 1 6 1 2 1 -0.180801 + + ---------------------------------------------- + Excited State 9: Singlet-A 19.3723 eV 64.00 nm f=? + Right Eigenvector + Alpha Singles Amplitudes + I SymI A SymA Value + 1 1 4 1 0.361236 + Beta Singles Amplitudes + I SymI A SymA Value + 1 1 4 1 0.361236 + Alpha-Beta Doubles Amplitudes + I SymI J SymJ A SymA B SymB Value + 1 1 1 1 2 1 3 1 -0.543046 + 1 1 1 1 2 1 7 1 0.104325 + 1 1 1 1 3 1 2 1 -0.543046 + 1 1 1 1 3 1 4 1 0.199691 + 1 1 1 1 4 1 3 1 0.199691 + 1 1 1 1 4 1 7 1 -0.100210 + 1 1 1 1 7 1 2 1 0.104325 + 1 1 1 1 7 1 4 1 -0.100210 + + ---------------------------------------------- + Excited State 10: Singlet-A 19.9787 eV 62.06 nm f=? + Right Eigenvector + Alpha Singles Amplitudes + I SymI A SymA Value + 1 1 3 1 -0.106552 + 1 1 7 1 0.574021 + Beta Singles Amplitudes + I SymI A SymA Value + 1 1 3 1 -0.106552 + 1 1 7 1 0.574021 + Alpha-Beta Doubles Amplitudes + I SymI J SymJ A SymA B SymB Value + 1 1 1 1 2 1 2 1 0.283045 + 1 1 1 1 2 1 4 1 0.266771 + 1 1 1 1 4 1 2 1 0.266771 + 1 1 1 1 4 1 4 1 -0.222852 + Total Energy, E(EOM-CCSD) = -0.310240447274 + SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=2 NState= 10 LETran= 350. + Discarding MO integrals. + Leave Link 913 at Fri Dec 4 12:39:46 2020, MaxMem= 33554432 cpu: 9.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l108.exe) + Variable Step Value + -------- ---- ----------- + 1 25 3.307021 + Leave Link 108 at Fri Dec 4 12:39:46 2020, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe) + --------------------------------------------------------------------------------------------------- + Z-MATRIX (ANGSTROMS AND DEGREES) + CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J + --------------------------------------------------------------------------------------------------- + 1 1 H + 2 2 H 1 1.750000( 1) + --------------------------------------------------------------------------------------------------- + Z-Matrix orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 0.000000 0.000000 1.750000 + --------------------------------------------------------------------- + Symmetry turned off by external request. + Stoichiometry H2 + Framework group D*H[C*(H.H)] + Deg. of freedom 1 + Full point group D*H NOp 8 + Rotational constants (GHZ): 0.0000000 327.4808818 327.4808818 + Leave Link 202 at Fri Dec 4 12:39:46 2020, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) + Standard basis: CC-pVQZ (6D, 10F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + 70 basis functions, 74 primitive gaussians, 70 cartesian basis functions + 1 alpha electrons 1 beta electrons + nuclear repulsion energy 0.3023869763 Hartrees. + IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 + IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 + NAtoms= 2 NActive= 2 NUniq= 2 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 1 integral format. + Two-electron integral symmetry is turned off. + Leave Link 301 at Fri Dec 4 12:39:46 2020, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + NBasis= 70 RedAO= T EigKep= 1.27D-03 NBF= 70 + NBsUse= 70 1.00D-06 EigRej= -1.00D+00 NBFU= 70 + Leave Link 302 at Fri Dec 4 12:39:47 2020, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l308.exe) + Leave Link 308 at Fri Dec 4 12:39:47 2020, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Fri Dec 4 12:39:47 2020, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) + Initial guess from the checkpoint file: "./Gau-33080.chk" + B after Tr= 0.000000 0.000000 0.047243 + Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. + Guess basis will be translated and rotated to current coordinates. + JPrj=2 DoOrth=T DoCkMO=T. + Generating alternative initial guess. + ExpMin= 8.99D-02 ExpMax= 8.26D+01 ExpMxC= 8.26D+01 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 + Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Harris En= -1.03915873574691 + Leave Link 401 at Fri Dec 4 12:39:47 2020, MaxMem= 33554432 cpu: 0.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe) + Closed shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + Two-electron integral symmetry not used. + Keep R1 ints in memory in canonical form, NReq=5071905. + IVT= 34094 IEndB= 34094 NGot= 33554432 MDV= 30431484 + LenX= 30431484 LenY= 30426143 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 2485 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + + Cycle 1 Pass 1 IDiag 1: + E=-0.962112949880364 + DIIS: error= 2.02D-03 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin=-0.962112949880364 IErMin= 1 ErrMin= 2.02D-03 + ErrMax= 2.02D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.40D-05 BMatP= 2.40D-05 + IDIUse=3 WtCom= 9.80D-01 WtEn= 2.02D-02 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 1.796 Goal= None Shift= 0.000 + GapD= 1.796 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. + RMSDP=6.71D-05 MaxDP=1.57D-03 OVMax= 4.22D-03 + + Cycle 2 Pass 1 IDiag 1: + E=-0.962152156282597 Delta-E= -0.000039206402 Rises=F Damp=F + DIIS: error= 3.15D-04 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin=-0.962152156282597 IErMin= 2 ErrMin= 3.15D-04 + ErrMax= 3.15D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.94D-07 BMatP= 2.40D-05 + IDIUse=3 WtCom= 9.97D-01 WtEn= 3.15D-03 + Coeff-Com: -0.146D+00 0.115D+01 + Coeff-En: 0.000D+00 0.100D+01 + Coeff: -0.146D+00 0.115D+01 + Gap= 0.401 Goal= None Shift= 0.000 + RMSDP=2.39D-05 MaxDP=5.47D-04 DE=-3.92D-05 OVMax= 1.09D-03 + + Cycle 3 Pass 1 IDiag 1: + E=-0.962153912461689 Delta-E= -0.000001756179 Rises=F Damp=F + DIIS: error= 2.75D-05 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin=-0.962153912461689 IErMin= 3 ErrMin= 2.75D-05 + ErrMax= 2.75D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.59D-09 BMatP= 5.94D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.262D-01-0.253D+00 0.123D+01 + Coeff: 0.262D-01-0.253D+00 0.123D+01 + Gap= 0.401 Goal= None Shift= 0.000 + RMSDP=5.43D-06 MaxDP=1.42D-04 DE=-1.76D-06 OVMax= 1.69D-04 + + Cycle 4 Pass 1 IDiag 1: + E=-0.962153945970564 Delta-E= -0.000000033509 Rises=F Damp=F + DIIS: error= 1.74D-06 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin=-0.962153945970564 IErMin= 4 ErrMin= 1.74D-06 + ErrMax= 1.74D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.36D-11 BMatP= 9.59D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.318D-02 0.341D-01-0.214D+00 0.118D+01 + Coeff: -0.318D-02 0.341D-01-0.214D+00 0.118D+01 + Gap= 0.401 Goal= None Shift= 0.000 + RMSDP=5.66D-07 MaxDP=1.55D-05 DE=-3.35D-08 OVMax= 1.18D-05 + + Cycle 5 Pass 1 IDiag 1: + E=-0.962153946145985 Delta-E= -0.000000000175 Rises=F Damp=F + DIIS: error= 9.91D-08 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin=-0.962153946145985 IErMin= 5 ErrMin= 9.91D-08 + ErrMax= 9.91D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.95D-14 BMatP= 6.36D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.275D-03-0.308D-02 0.204D-01-0.138D+00 0.112D+01 + Coeff: 0.275D-03-0.308D-02 0.204D-01-0.138D+00 0.112D+01 + Gap= 0.401 Goal= None Shift= 0.000 + RMSDP=2.12D-08 MaxDP=5.47D-07 DE=-1.75D-10 OVMax= 3.60D-07 + + Cycle 6 Pass 1 IDiag 1: + E=-0.962153946146202 Delta-E= 0.000000000000 Rises=F Damp=F + DIIS: error= 6.72D-09 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin=-0.962153946146202 IErMin= 6 ErrMin= 6.72D-09 + ErrMax= 6.72D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.73D-16 BMatP= 9.95D-14 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.294D-04 0.331D-03-0.223D-02 0.161D-01-0.160D+00 0.115D+01 + Coeff: -0.294D-04 0.331D-03-0.223D-02 0.161D-01-0.160D+00 0.115D+01 + Gap= 0.401 Goal= None Shift= 0.000 + RMSDP=1.13D-09 MaxDP=1.48D-08 DE=-2.18D-13 OVMax= 2.68D-08 + + SCF Done: E(RHF) = -0.962153946146 A.U. after 6 cycles + NFock= 6 Conv=0.11D-08 -V/T= 2.3966 + KE= 6.889145269681D-01 PE=-2.394667440696D+00 EE= 4.412119912450D-01 + Leave Link 502 at Fri Dec 4 12:39:48 2020, MaxMem= 33554432 cpu: 0.3 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) + Range of M.O.s used for correlation: 1 70 + NBasis= 70 NAE= 1 NBE= 1 NFC= 0 NFV= 0 + NROrb= 70 NOA= 1 NOB= 1 NVA= 69 NVB= 69 + + **** Warning!!: The largest alpha MO coefficient is 0.12520238D+02 + + Leave Link 801 at Fri Dec 4 12:39:49 2020, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l914.exe) + RHF ground state + Change in basis so generating new CIS guesses. + MDV= 33554432 DFT=F DoStab=F Mixed=F DoRPA=F DoScal=F NonHer=F + Keep R1, R2, and R3 ints in memory in canonical form, NReq=11207707. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 2485 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Making orbital integer symmetry assigments: + 40 initial guesses have been made. + Convergence on wavefunction: 0.001000000000000 + Davidson Disk Diagonalization: ConvIn= 1.00D-03 SkipCon=T Conv= 1.00D-03. + Max sub-space: 200 roots to seek: 40 dimension of matrix: 138 + Iteration 1 Dimension 40 NMult 0 NNew 40 + CISAX will form 40 AO SS matrices at one time. + NMat= 40 NSing= 40 JSym2X= 0. + New state 7 was old state 8 + New state 8 was old state 7 + Excitation Energies [eV] at current iteration: + Root 1 : 7.271947740938322 + Root 2 : 12.586969128824080 + Root 3 : 14.193849102556010 + Root 4 : 15.913813534196590 + Root 5 : 15.913813534196760 + Root 6 : 18.492339336595690 + Root 7 : 20.248803603747010 + Root 8 : 20.248803603747040 + Root 9 : 27.481569601081550 + Root 10 : 34.801184329700080 + Root 11 : 35.982148675939210 + Root 12 : 45.794510363446160 + Root 13 : 50.824789973907490 + Root 14 : 50.824789973907530 + Root 15 : 52.733218714047150 + Root 16 : 52.733218714047210 + Root 17 : 53.577724081278100 + Root 18 : 53.577724081278320 + Root 19 : 55.987015595993970 + Root 20 : 55.987015595993970 + Root 21 : 59.523523262222760 + Root 22 : 59.523523262223090 + Root 23 : 59.617079911051920 + Root 24 : 64.302211694476110 + Root 25 : 68.978759283805120 + Root 26 : 68.978759283805290 + Root 27 : 83.430585100153190 + Root 28 : 84.779039300797900 + Root 29 : 89.905966715477930 + Root 30 : 119.482552243849500 + Root 31 : 119.482552243850400 + Root 32 : 123.228428025611000 + Root 33 : 123.228428025611500 + Root 34 : 124.230591732737900 + Root 35 : 128.651374474136400 + Root 36 : 158.541063711145600 + Root 37 : 158.541063711146100 + Root 38 : 160.295616284654200 + Root 39 : 162.160468225500500 + Root 40 : 162.160468225500900 + Iteration 2 Dimension 63 NMult 40 NNew 23 + CISAX will form 23 AO SS matrices at one time. + NMat= 23 NSing= 23 JSym2X= 0. + Root 1 has converged. + Root 2 has converged. + Root 3 has converged. + New state 4 was old state 5 + Root 4 not converged, maximum delta is 0.350541942612874 + New state 5 was old state 4 + Root 5 not converged, maximum delta is 0.350541942612873 + Root 6 has converged. + Root 7 not converged, maximum delta is 0.160072804982755 + Root 8 not converged, maximum delta is 0.160072804982754 + Root 9 has converged. + Root 10 has converged. + Excitation Energies [eV] at current iteration: + Root 1 : 7.271903852013042 Change is -0.000043888925280 + Root 2 : 12.586934500796590 Change is -0.000034628027486 + Root 3 : 14.193773600155300 Change is -0.000075502400715 + Root 4 : 15.913804121115380 Change is -0.000009413081382 + Root 5 : 15.913804121115420 Change is -0.000009413081170 + Root 6 : 18.492319314689420 Change is -0.000020021906267 + Root 7 : 20.248791068417110 Change is -0.000012535329902 + Root 8 : 20.248791068417110 Change is -0.000012535329930 + Root 9 : 27.481532484616030 Change is -0.000037116465517 + Root 10 : 34.801054673427050 Change is -0.000129656273025 + Root 11 : 35.982039326804430 Change is -0.000109349134784 + Root 12 : 45.794381357075690 Change is -0.000129006370469 + Root 13 : 50.824653107342650 Change is -0.000136866564835 + Root 14 : 50.824653107342740 Change is -0.000136866564787 + Root 15 : 52.733130808729970 Change is -0.000087905317176 + Root 16 : 52.733130808730050 Change is -0.000087905317164 + Root 17 : 53.577631251570100 Change is -0.000092829708006 + Root 18 : 53.577631251570380 Change is -0.000092829707934 + Root 19 : 55.986876880218690 Change is -0.000138715775278 + Root 20 : 55.986876880218740 Change is -0.000138715775229 + Root 21 : 59.523305190777970 Change is -0.000218071444788 + Root 22 : 59.523305190778220 Change is -0.000218071444873 + Root 23 : 59.616973913287980 Change is -0.000105997763939 + Root 24 : 64.302099811917810 Change is -0.000111882558298 + Root 25 : 68.978507606209940 Change is -0.000251677595178 + Root 26 : 68.978507606210190 Change is -0.000251677595105 + Root 27 : 83.429868412326360 Change is -0.000716687826849 + Root 28 : 84.778527450844290 Change is -0.000511849953612 + Root 29 : 89.905402414093270 Change is -0.000564301384655 + Root 30 : 119.482016053765500 Change is -0.000536190084954 + Root 31 : 119.482016053765500 Change is -0.000536190084011 + Root 32 : 123.227887303206700 Change is -0.000540722404313 + Root 33 : 123.227887303207100 Change is -0.000540722404458 + Root 34 : 124.230016419710000 Change is -0.000575313027934 + Root 35 : 128.650908415597700 Change is -0.000466058538624 + Root 36 : 158.541049579488800 Change is -0.000014131656812 + Root 37 : 158.541049579489100 Change is -0.000014131656957 + Root 38 : 160.295555177292700 Change is -0.000061107361461 + Root 39 : 162.160465049351600 Change is -0.000003176148853 + Root 40 : 162.160465049352000 Change is -0.000003176148901 + Convergence achieved on expansion vectors. + *********************************************************************** + Excited states from singles matrix: + *********************************************************************** + + 1PDM for each excited state written to RWF 633 + Ground to excited state transition densities written to RWF 633 + Ground to excited state transition electric dipole moments (Au): + state X Y Z Dip. S. Osc. + 1 0.0000 0.0000 2.4704 6.1029 1.0873 + 2 0.0000 0.0000 0.0000 0.0000 0.0000 + 3 0.0000 0.0000 -0.2970 0.0882 0.0307 + 4 -1.1368 0.9307 0.0000 2.1585 0.8416 + 5 0.9307 1.1368 0.0000 2.1585 0.8416 + 6 0.0000 0.0000 0.0000 0.0000 0.0000 + 7 0.0000 0.0000 0.0000 0.0000 0.0000 + 8 0.0000 0.0000 0.0000 0.0000 0.0000 + 9 0.0000 0.0000 0.2510 0.0630 0.0424 + 10 0.0000 0.0000 0.0000 0.0000 0.0000 + Ground to excited state transition velocity dipole moments (Au): + state X Y Z Dip. S. Osc. + 1 0.0000 0.0000 -0.3617 0.1308 0.3264 + 2 0.0000 0.0000 0.0000 0.0000 0.0000 + 3 0.0000 0.0000 -0.0142 0.0002 0.0003 + 4 0.4822 -0.3947 0.0000 0.3883 0.4427 + 5 -0.3947 -0.4822 0.0000 0.3883 0.4427 + 6 0.0000 0.0000 0.0000 0.0000 0.0000 + 7 0.0000 0.0000 0.0000 0.0000 0.0000 + 8 0.0000 0.0000 0.0000 0.0000 0.0000 + 9 0.0000 0.0000 -0.2703 0.0731 0.0482 + 10 0.0000 0.0000 0.0000 0.0000 0.0000 + Ground to excited state transition magnetic dipole moments (Au): + state X Y Z + 1 0.0000 0.0000 0.0000 + 2 0.0000 0.0000 0.0000 + 3 0.0000 0.0000 0.0000 + 4 0.6527 0.7973 0.0000 + 5 0.7973 -0.6527 0.0000 + 6 0.0000 0.0000 0.0000 + 7 -0.4286 -0.5606 0.0000 + 8 -0.5606 0.4286 0.0000 + 9 0.0000 0.0000 0.0000 + 10 0.0000 0.0000 0.0000 + Ground to excited state transition velocity quadrupole moments (Au): + state XX YY ZZ XY XZ YZ + 1 0.0000 0.0000 -1.1961 0.0000 0.0000 0.0000 + 2 -0.8872 -0.8872 -0.7364 0.0000 0.0000 0.0000 + 3 0.0000 0.0000 -0.0469 0.0000 0.0000 0.0000 + 4 0.0000 0.0000 0.0000 0.0000 0.7973 -0.6527 + 5 0.0000 0.0000 0.0000 0.0000 -0.6527 -0.7973 + 6 -0.2712 -0.2712 2.0982 0.0000 0.0000 0.0000 + 7 0.0000 0.0000 0.0000 0.0000 -1.1068 0.8462 + 8 0.0000 0.0000 0.0000 0.0000 0.8462 1.1068 + 9 0.0000 0.0000 -0.8938 0.0000 0.0000 0.0000 + 10 0.2383 0.2383 0.1648 0.0000 0.0000 0.0000 + <0|del|b> * + <0|del|b> * + Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss) + state XX YY ZZ R(velocity) E-M Angle + 1 0.0000 0.0000 0.0000 0.0000 90.00 + 2 0.0000 0.0000 0.0000 0.0000 90.00 + 3 0.0000 0.0000 0.0000 0.0000 90.00 + 4 0.0000 0.0000 0.0000 0.0000 90.00 + 5 0.0000 0.0000 0.0000 0.0000 90.00 + 6 0.0000 0.0000 0.0000 0.0000 90.00 + 7 0.0000 0.0000 0.0000 0.0000 90.00 + 8 0.0000 0.0000 0.0000 0.0000 90.00 + 9 0.0000 0.0000 0.0000 0.0000 90.00 + 10 0.0000 0.0000 0.0000 0.0000 90.00 + 1/2[<0|r|b>* + (<0|rxdel|b>*)*] + Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss) + state XX YY ZZ R(length) + 1 0.0000 0.0000 0.0000 0.0000 + 2 0.0000 0.0000 0.0000 0.0000 + 3 0.0000 0.0000 0.0000 0.0000 + 4 524.7213 -524.7213 0.0000 0.0000 + 5 -524.7213 524.7213 0.0000 0.0000 + 6 0.0000 0.0000 0.0000 0.0000 + 7 0.0000 0.0000 0.0000 0.0000 + 8 0.0000 0.0000 0.0000 0.0000 + 9 0.0000 0.0000 0.0000 0.0000 + 10 0.0000 0.0000 0.0000 0.0000 + 1/2[<0|del|b>* + (<0|r|b>*)*] (Au) + state X Y Z Dip. S. Osc.(frdel) + 1 0.0000 0.0000 -0.8935 0.8935 0.5957 + 2 0.0000 0.0000 0.0000 0.0000 0.0000 + 3 0.0000 0.0000 0.0042 -0.0042 -0.0028 + 4 -0.5482 -0.3674 0.0000 0.9155 0.6103 + 5 -0.3674 -0.5482 0.0000 0.9155 0.6103 + 6 0.0000 0.0000 0.0000 0.0000 0.0000 + 7 0.0000 0.0000 0.0000 0.0000 0.0000 + 8 0.0000 0.0000 0.0000 0.0000 0.0000 + 9 0.0000 0.0000 -0.0678 0.0678 0.0452 + 10 0.0000 0.0000 0.0000 0.0000 0.0000 + + Excitation energies and oscillator strengths: + + Excited state symmetry could not be determined. + Excited State 1: Singlet-?Sym 7.2719 eV 170.50 nm f=1.0873 =0.000 + 1 -> 2 0.70326 + + Excited state symmetry could not be determined. + Excited State 2: Singlet-?Sym 12.5869 eV 98.50 nm f=0.0000 =0.000 + 1 -> 3 0.70685 + + Excited state symmetry could not be determined. + Excited State 3: Singlet-?Sym 14.1938 eV 87.35 nm f=0.0307 =0.000 + 1 -> 4 0.70310 + + Excited state symmetry could not be determined. + Excited State 4: Singlet-?Sym 15.9138 eV 77.91 nm f=0.8416 =0.000 + 1 -> 5 0.51569 + 1 -> 6 -0.48371 + + Excited state symmetry could not be determined. + Excited State 5: Singlet-?Sym 15.9138 eV 77.91 nm f=0.8416 =0.000 + 1 -> 5 0.48371 + 1 -> 6 0.51569 + + Excited state symmetry could not be determined. + Excited State 6: Singlet-?Sym 18.4923 eV 67.05 nm f=0.0000 =0.000 + 1 -> 7 0.70626 + + Excited state symmetry could not be determined. + Excited State 7: Singlet-?Sym 20.2488 eV 61.23 nm f=0.0000 =0.000 + 1 -> 8 0.57666 + 1 -> 9 -0.40892 + + Excited state symmetry could not be determined. + Excited State 8: Singlet-?Sym 20.2488 eV 61.23 nm f=0.0000 =0.000 + 1 -> 8 0.40892 + 1 -> 9 0.57666 + + Excited state symmetry could not be determined. + Excited State 9: Singlet-?Sym 27.4815 eV 45.12 nm f=0.0424 =0.000 + 1 -> 10 0.70540 + + Excited state symmetry could not be determined. + Excited State 10: Singlet-?Sym 34.8011 eV 35.63 nm f=0.0000 =0.000 + 1 -> 11 0.70613 + This state for optimization and/or second-order correction. + Total Energy, E(CIS) = 0.316761336217 + Copying the excited state density for this state as the 1-particle RhoCI density. + SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 10 LETran= 190. + Leave Link 914 at Fri Dec 4 12:39:54 2020, MaxMem= 33554432 cpu: 0.7 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) + Windowed orbitals will be sorted by symmetry type. + Range of M.O.s used for correlation: 1 70 + NBasis= 70 NAE= 1 NBE= 1 NFC= 0 NFV= 0 + NROrb= 70 NOA= 1 NOB= 1 NVA= 69 NVB= 69 + + **** Warning!!: The largest alpha MO coefficient is 0.12520238D+02 + + Leave Link 801 at Fri Dec 4 12:39:55 2020, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe) + Closed-shell transformation, MDV= 33554432 ITran=4 ISComp=1. + Semi-Direct transformation. + ModeAB= 2 MOrb= 1 LenV= 33275837 + LASXX= 166635 LTotXX= 166635 LenRXX= 166635 + LTotAB= 173881 MaxLAS= 173950 LenRXY= 173950 + NonZer= 333270 LenScr= 917504 LnRSAI= 0 + LnScr1= 0 LExtra= 0 Total= 1258089 + MaxDsk= -1 SrtSym= F ITran= 4 + DoSDTr: NPSUse= 1 + JobTyp=0 Pass 1: I= 1 to 1. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Complete sort for second half transformation. + Second half transformation complete. + Spin components of T(2) and E(2): + alpha-alpha T2 = 0.0000000000D+00 E2= 0.0000000000D+00 + alpha-beta T2 = 0.3916158628D-01 E2= -0.4644891014D-01 + beta-beta T2 = 0.0000000000D+00 E2= 0.0000000000D+00 + ANorm= 0.1019392754D+01 + E2 = -0.4644891014D-01 EUMP2 = -0.10086028562843D+01 + Leave Link 804 at Fri Dec 4 12:39:55 2020, MaxMem= 33554432 cpu: 0.3 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe) + CIDS: MDV= 33554432. + IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0 + Using DD3R+UMP44R for 1st iteration, S=T. + Using DD4RQ for 2nd and later iterations. + Keep R2 and R3 ints in memory in canonical form, NReq=8119048. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 2485 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Coupled Cluster theory with single and double substitutions + =========================================================== + Iterations= 50 Convergence= 0.100D-07 + Iteration Nr. 1 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + MP4(R+Q)= 0.18190130D-02 + Maximum subspace dimension= 5 + Norm of the A-vectors is 9.3088367D-02 conv= 1.00D-06. + RLE energy= -0.0631877061 + E3= -0.14162329D-01 EUMP3= -0.10227651853D+01 + E4(DQ)= -0.72018560D-02 UMP4(DQ)= -0.10299670413D+01 + E4(SDQ)= -0.84976564D-02 UMP4(SDQ)= -0.10312628417D+01 + VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: + DE(Corr)= -0.58753544E-01 E(Corr)= -1.0209074904 + NORM(A)= 0.10475526D+01 + Iteration Nr. 2 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Norm of the A-vectors is 4.6016533D-02 conv= 1.00D-06. + RLE energy= -0.0777543005 + DE(Corr)= -0.69775131E-01 E(CORR)= -1.0319290769 Delta=-1.10D-02 + NORM(A)= 0.10807241D+01 + Iteration Nr. 3 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Norm of the A-vectors is 5.8313837D-03 conv= 1.00D-06. + RLE energy= -0.0770168994 + DE(Corr)= -0.77028935E-01 E(CORR)= -1.0391828816 Delta=-7.25D-03 + NORM(A)= 0.10810664D+01 + Iteration Nr. 4 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Norm of the A-vectors is 1.9573134D-03 conv= 1.00D-06. + RLE energy= -0.0776062879 + DE(Corr)= -0.77272107E-01 E(CORR)= -1.0394260531 Delta=-2.43D-04 + NORM(A)= 0.10827254D+01 + Iteration Nr. 5 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Norm of the A-vectors is 2.7713231D-04 conv= 1.00D-06. + RLE energy= -0.0775195981 + DE(Corr)= -0.77565731E-01 E(CORR)= -1.0397196776 Delta=-2.94D-04 + NORM(A)= 0.10825101D+01 + Iteration Nr. 6 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Norm of the A-vectors is 4.3754501D-05 conv= 1.00D-06. + RLE energy= -0.0775270515 + DE(Corr)= -0.77523577E-01 E(CORR)= -1.0396775227 Delta= 4.22D-05 + NORM(A)= 0.10825344D+01 + Iteration Nr. 7 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Norm of the A-vectors is 7.4660223D-06 conv= 1.00D-06. + RLE energy= -0.0775284358 + DE(Corr)= -0.77527860E-01 E(CORR)= -1.0396818059 Delta=-4.28D-06 + NORM(A)= 0.10825374D+01 + Iteration Nr. 8 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Norm of the A-vectors is 1.8671702D-06 conv= 1.00D-06. + RLE energy= -0.0775279646 + DE(Corr)= -0.77528220E-01 E(CORR)= -1.0396821666 Delta=-3.61D-07 + NORM(A)= 0.10825365D+01 + Iteration Nr. 9 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Norm of the A-vectors is 5.9820305D-07 conv= 1.00D-06. + RLE energy= -0.0775281103 + DE(Corr)= -0.77528039E-01 E(CORR)= -1.0396819856 Delta= 1.81D-07 + NORM(A)= 0.10825369D+01 + Iteration Nr. 10 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Norm of the A-vectors is 6.5716423D-08 conv= 1.00D-06. + RLE energy= -0.0775281045 + DE(Corr)= -0.77528104E-01 E(CORR)= -1.0396820500 Delta=-6.44D-08 + NORM(A)= 0.10825369D+01 + Iteration Nr. 11 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Norm of the A-vectors is 1.1014708D-08 conv= 1.00D-06. + RLE energy= -0.0775281023 + DE(Corr)= -0.77528103E-01 E(CORR)= -1.0396820493 Delta= 6.69D-10 + NORM(A)= 0.10825369D+01 + CI/CC converged in 11 iterations to DelEn= 6.69D-10 Conv= 1.00D-08 ErrA1= 1.10D-08 Conv= 1.00D-06 + Dominant configurations: + *********************** + Spin Case I J A B Value + ABAB 1 1 2 2 -0.347803D+00 + ABAB 1 1 2 4 0.127058D+00 + ABAB 1 1 4 2 0.127058D+00 + Largest amplitude= 3.48D-01 + + Z-AMPLITUDE ITERATIONS + + + ====================================== + + EOM-CCSD + + ====================================== + + Processing Closed Shell Singlets + + ***************************************************** + Starting Irrep 1 + Dimension of the space: + Singles AA= 69, Singles BB= 69, Doubles AA= 0, + Doubles AB= 4761, Doubles BB= 0, Total= 4830 + EnOnly = T DoTwo = F, DoSame = F, DoRgt = T, DoLft = F, DoTrip = F, + MSek = 10, InMSek = 10, MConv = 10, MaxMI = 200, Conv = 1.00D-05 + + Right Eigenvector. + + Vector Nr. 1 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 2 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 3 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 4 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 5 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 6 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 7 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 8 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 9 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 10 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 10, NOld= 0, NNew= 10 + Right eigenvalues (eV) at iteration 1 + Root 1 = 9.455377429065 + Root 2 = 14.544814620997 + Root 3 = 16.373275014909 + Root 4 = 17.905955458967 + Root 5 = 17.905955458967 + Root 6 = 20.568538987448 + Root 7 = 22.296714163544 + Root 8 = 22.296714163544 + Root 9 = 29.560995945506 + Root 10 = 36.915734193560 + Right complex eigenvalues found among the MSek states: 2 + Norms of the Right Residuals + Root I= 1 Norm= 4.40D-01 Max= 1.22D-01 + Root I= 2 Norm= 3.34D-01 Max= 9.32D-02 + Root I= 3 Norm= 4.59D-01 Max= 1.04D-01 + Root I= 4 Norm= 3.25D-01 Max= 1.12D-01 + Root I= 5 Norm= 3.25D-01 Max= 1.11D-01 + Root I= 6 Norm= 3.93D-01 Max= 1.44D-01 + Root I= 7 Norm= 3.59D-01 Max= 1.29D-01 + Root I= 8 Norm= 3.59D-01 Max= 1.33D-01 + Root I= 9 Norm= 3.70D-01 Max= 1.18D-01 + Root I= 10 Norm= 5.09D-01 Max= 1.31D-01 + Root I= 11 Norm= 9.12D-01 Max= 7.69D-01 + Root I= 12 Norm= 9.12D-01 Max= 8.34D-01 + New vectors created: 12 + + Right Eigenvector. + + Vector Nr. 11 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 12 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 13 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 14 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 15 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 16 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 17 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 18 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 19 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 20 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 21 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 22 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 22, NOld= 10, NNew= 12 + Right eigenvalues (eV) at iteration 2 + Root 1 = 8.220182819237 + Root 2 = 11.201585303406 + Root 3 = 13.665623884371 + Root 4 = 14.311578543573 + Root 5 = 16.692562157539 + Root 6 = 16.692562157563 + Root 7 = 18.312570035180 + Root 8 = 18.312570035180 + Root 9 = 21.597722389643 + Root 10 = 21.712991427761 + Right complex eigenvalues found among the MSek states: 2 + Norms of the Right Residuals + Root I= 1 Norm= 1.52D-01 Max= 2.18D-02 + Root I= 2 Norm= 3.37D-01 Max= 6.85D-02 + Root I= 3 Norm= 1.44D-01 Max= 6.05D-02 + Root I= 4 Norm= 1.83D-01 Max= 5.31D-02 + Root I= 5 Norm= 1.64D-01 Max= 2.34D-02 + Root I= 6 Norm= 1.64D-01 Max= 2.38D-02 + Root I= 7 Norm= 1.62D-01 Max= 8.18D-02 + Root I= 8 Norm= 1.62D-01 Max= 8.59D-02 + Root I= 9 Norm= 4.35D-01 Max= 1.19D-01 + Root I= 10 Norm= 2.30D-01 Max= 9.94D-02 + Root I= 11 Norm= 7.15D-01 Max= 3.74D-01 + Root I= 12 Norm= 7.15D-01 Max= 3.54D-01 + New vectors created: 12 + + Right Eigenvector. + + Vector Nr. 23 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 24 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 25 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 26 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 27 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 28 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 29 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 30 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 31 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 32 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 33 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 34 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 34, NOld= 22, NNew= 12 + Right eigenvalues (eV) at iteration 3 + Root 1 = 8.146177736070 + Root 2 = 10.072612543707 + Root 3 = 13.440659828572 + Root 4 = 13.946135560543 + Root 5 = 16.480193682186 + Root 6 = 16.480193682201 + Root 7 = 17.815020509261 + Root 8 = 17.815020509261 + Root 9 = 19.476938440697 + Root 10 = 19.994613676827 + Right complex eigenvalues found among the MSek states: 2 + Norms of the Right Residuals + Root I= 1 Norm= 3.29D-02 Max= 4.54D-03 + Root I= 2 Norm= 8.12D-02 Max= 1.38D-02 + Root I= 3 Norm= 5.70D-02 Max= 1.07D-02 + Root I= 4 Norm= 5.63D-02 Max= 1.25D-02 + Root I= 5 Norm= 5.80D-02 Max= 6.87D-03 + Root I= 6 Norm= 5.80D-02 Max= 7.59D-03 + Root I= 7 Norm= 4.25D-02 Max= 1.37D-02 + Root I= 8 Norm= 4.25D-02 Max= 1.35D-02 + Root I= 9 Norm= 1.48D-01 Max= 3.34D-02 + Root I= 10 Norm= 1.73D-01 Max= 3.85D-02 + Root I= 11 Norm= 6.77D-01 Max= 2.89D-01 + Root I= 12 Norm= 6.77D-01 Max= 3.00D-01 + New vectors created: 12 + + Right Eigenvector. + + Vector Nr. 35 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 36 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 37 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 38 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 39 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 40 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 41 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 42 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 43 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 44 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 45 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 46 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 46, NOld= 34, NNew= 12 + Right eigenvalues (eV) at iteration 4 + Root 1 = 8.145042657754 + Root 2 = 10.027740400103 + Root 3 = 13.427351104156 + Root 4 = 13.927877256272 + Root 5 = 16.473653407696 + Root 6 = 16.473653407696 + Root 7 = 17.797977496750 + Root 8 = 17.797977496750 + Root 9 = 19.207053516570 + Root 10 = 19.754553072779 + Right complex eigenvalues found among the MSek states: 2 + Norms of the Right Residuals + Root I= 1 Norm= 4.75D-03 Max= 6.74D-04 + Root I= 2 Norm= 1.27D-02 Max= 2.77D-03 + Root I= 3 Norm= 1.17D-02 Max= 2.57D-03 + Root I= 4 Norm= 1.16D-02 Max= 2.00D-03 + Root I= 5 Norm= 9.36D-03 Max= 1.80D-03 + Root I= 6 Norm= 9.35D-03 Max= 1.57D-03 + Root I= 7 Norm= 8.52D-03 Max= 2.61D-03 + Root I= 8 Norm= 8.52D-03 Max= 2.64D-03 + Root I= 9 Norm= 4.48D-02 Max= 7.07D-03 + Root I= 10 Norm= 7.21D-02 Max= 1.43D-02 + Root I= 11 Norm= 6.74D-01 Max= 2.92D-01 + Root I= 12 Norm= 6.74D-01 Max= 2.88D-01 + New vectors created: 12 + + Right Eigenvector. + + Vector Nr. 47 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 48 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 49 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 50 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 51 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 52 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 53 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 54 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 55 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 56 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 57 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 58 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 58, NOld= 46, NNew= 12 + Right eigenvalues (eV) at iteration 5 + Root 1 = 8.144677716542 + Root 2 = 10.025766832293 + Root 3 = 13.425264219939 + Root 4 = 13.925588009164 + Root 5 = 16.472250646090 + Root 6 = 16.472250646090 + Root 7 = 17.794970950561 + Root 8 = 17.794970950561 + Root 9 = 19.197303224027 + Root 10 = 19.716522093566 + Right complex eigenvalues found among the MSek states: 2 + Norms of the Right Residuals + Root I= 1 Norm= 6.32D-04 Max= 9.33D-05 + Root I= 2 Norm= 1.68D-03 Max= 3.65D-04 + Root I= 3 Norm= 1.84D-03 Max= 3.87D-04 + Root I= 4 Norm= 2.03D-03 Max= 3.11D-04 + Root I= 5 Norm= 2.29D-03 Max= 3.86D-04 + Root I= 6 Norm= 2.36D-03 Max= 3.03D-04 + Root I= 7 Norm= 1.73D-03 Max= 2.59D-04 + Root I= 8 Norm= 1.73D-03 Max= 3.10D-04 + Root I= 9 Norm= 7.96D-03 Max= 1.46D-03 + Root I= 10 Norm= 1.66D-02 Max= 3.12D-03 + Root I= 11 Norm= 6.98D-01 Max= 3.78D-01 + Root I= 12 Norm= 6.98D-01 Max= 3.02D-01 + New vectors created: 12 + + Right Eigenvector. + + Vector Nr. 59 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 60 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 61 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 62 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 63 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 64 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 65 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 66 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 67 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 68 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 69 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 70 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 70, NOld= 58, NNew= 12 + Right eigenvalues (eV) at iteration 6 + Root 1 = 8.144599055130 + Root 2 = 10.025642135005 + Root 3 = 13.425147266262 + Root 4 = 13.925426820652 + Root 5 = 16.472034509992 + Root 6 = 16.472034509992 + Root 7 = 17.794412146945 + Root 8 = 17.794412146945 + Root 9 = 19.197089062550 + Root 10 = 19.712778239552 + Right complex eigenvalues found among the MSek states: 2 + Norms of the Right Residuals + Root I= 1 Norm= 1.00D-04 Max= 1.72D-05 + Root I= 2 Norm= 2.53D-04 Max= 3.43D-05 + Root I= 3 Norm= 2.57D-04 Max= 4.21D-05 + Root I= 4 Norm= 2.87D-04 Max= 4.24D-05 + Root I= 5 Norm= 4.67D-04 Max= 6.64D-05 + Root I= 6 Norm= 4.69D-04 Max= 6.89D-05 + Root I= 7 Norm= 2.93D-04 Max= 4.08D-05 + Root I= 8 Norm= 2.93D-04 Max= 4.30D-05 + Root I= 9 Norm= 1.89D-03 Max= 3.29D-04 + Root I= 10 Norm= 2.63D-03 Max= 4.39D-04 + Root I= 11 Norm= 6.75D-01 Max= 3.92D-01 + Root I= 12 Norm= 6.75D-01 Max= 3.89D-01 + New vectors created: 12 + + Right Eigenvector. + + Vector Nr. 71 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 72 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 73 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 74 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 75 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 76 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 77 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 78 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 79 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 80 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 81 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 82 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 82, NOld= 70, NNew= 12 + Right eigenvalues (eV) at iteration 7 + Root 1 = 8.144591278868 + Root 2 = 10.025646841820 + Root 3 = 13.425141373647 + Root 4 = 13.925390877311 + Root 5 = 16.472023764693 + Root 6 = 16.472023764696 + Root 7 = 17.794429294655 + Root 8 = 17.794429294655 + Root 9 = 19.197067325607 + Root 10 = 19.712567924225 + Norms of the Right Residuals + Root I= 1 Norm= 1.20D-05 Max= 1.81D-06 + Root I= 2 Norm= 4.38D-05 Max= 7.65D-06 + Root I= 3 Norm= 4.94D-05 Max= 1.00D-05 + Root I= 4 Norm= 5.00D-05 Max= 6.70D-06 + Root I= 5 Norm= 1.91D-04 Max= 2.45D-05 + Root I= 6 Norm= 2.00D-04 Max= 2.59D-05 + Root I= 7 Norm= 3.12D-05 Max= 6.30D-06 + Root I= 8 Norm= 3.12D-05 Max= 5.81D-06 + Root I= 9 Norm= 4.23D-04 Max= 5.90D-05 + Root I= 10 Norm= 8.14D-04 Max= 1.33D-04 + New vectors created: 10 + + Right Eigenvector. + + Vector Nr. 83 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 84 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 85 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 86 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 87 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 88 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 89 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 90 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 91 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 92 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 92, NOld= 82, NNew= 10 + Right eigenvalues (eV) at iteration 8 + Root 1 = 8.144590982957 + Root 2 = 10.025649743903 + Root 3 = 13.425140369480 + Root 4 = 13.925387986269 + Root 5 = 16.472035851736 + Root 6 = 16.472035852367 + Root 7 = 17.794425532444 + Root 8 = 17.794425532444 + Root 9 = 19.197079291523 + Root 10 = 19.712533132106 + Norms of the Right Residuals + Root I= 1 Norm= 1.45D-06 Max= 2.17D-07 + Root I= 2 Norm= 6.38D-06 Max= 1.06D-06 + Root I= 3 Norm= 1.08D-05 Max= 1.79D-06 + Root I= 4 Norm= 6.32D-06 Max= 1.00D-06 + Root I= 5 Norm= 2.04D-05 Max= 2.48D-06 + Root I= 6 Norm= 2.04D-05 Max= 2.62D-06 + Root I= 7 Norm= 3.59D-06 Max= 7.38D-07 + Root I= 8 Norm= 3.58D-06 Max= 7.20D-07 + Root I= 9 Norm= 5.87D-05 Max= 9.60D-06 + Root I= 10 Norm= 2.39D-04 Max= 3.86D-05 + New vectors created: 9 + + Right Eigenvector. + + Vector Nr. 93 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 94 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 95 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 96 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 97 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 98 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 99 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 100 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 101 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 101, NOld= 92, NNew= 9 + Right eigenvalues (eV) at iteration 9 + Root 1 = 8.144590989607 + Root 2 = 10.025649841293 + Root 3 = 13.425140729811 + Root 4 = 13.925388291325 + Root 5 = 16.472040418740 + Root 6 = 16.472040419231 + Root 7 = 17.794425341955 + Root 8 = 17.794425342250 + Root 9 = 19.197076384733 + Root 10 = 19.712521992740 + Norms of the Right Residuals + Root I= 1 Norm= 8.78D-07 Max= 1.77D-07 + Root I= 2 Norm= 8.34D-07 Max= 1.91D-07 + Root I= 3 Norm= 1.54D-06 Max= 2.62D-07 + Root I= 4 Norm= 6.09D-07 Max= 9.60D-08 + Root I= 5 Norm= 4.09D-06 Max= 5.03D-07 + Root I= 6 Norm= 4.09D-06 Max= 4.41D-07 + Root I= 7 Norm= 5.33D-07 Max= 7.99D-08 + Root I= 8 Norm= 5.13D-07 Max= 7.63D-08 + Root I= 9 Norm= 7.44D-06 Max= 1.17D-06 + Root I= 10 Norm= 4.16D-05 Max= 7.69D-06 + New vectors created: 6 + + Right Eigenvector. + + Vector Nr. 102 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 103 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 104 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 105 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 106 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 107 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 107, NOld= 101, NNew= 6 + Right eigenvalues (eV) at iteration 10 + Root 1 = 8.144590988870 + Root 2 = 10.025649826663 + Root 3 = 13.425140727805 + Root 4 = 13.925388348350 + Root 5 = 16.472041290517 + Root 6 = 16.472041291311 + Root 7 = 17.794425301987 + Root 8 = 17.794425301987 + Root 9 = 19.197076157754 + Root 10 = 19.712518397587 + Norms of the Right Residuals + Root I= 1 Norm= 8.74D-07 Max= 1.77D-07 + Root I= 2 Norm= 7.98D-07 Max= 1.79D-07 + Root I= 3 Norm= 5.87D-07 Max= 1.61D-07 + Root I= 4 Norm= 4.10D-07 Max= 6.72D-08 + Root I= 5 Norm= 8.54D-07 Max= 9.44D-08 + Root I= 6 Norm= 8.37D-07 Max= 9.37D-08 + Root I= 7 Norm= 2.74D-07 Max= 4.21D-08 + Root I= 8 Norm= 3.56D-07 Max= 6.24D-08 + Root I= 9 Norm= 1.17D-06 Max= 2.41D-07 + Root I= 10 Norm= 7.88D-06 Max= 1.53D-06 + New vectors created: 5 + + Right Eigenvector. + + Vector Nr. 108 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 109 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 110 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 111 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 112 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 112, NOld= 107, NNew= 5 + Right eigenvalues (eV) at iteration 11 + Root 1 = 8.144590988870 + Root 2 = 10.025649865874 + Root 3 = 13.425140725484 + Root 4 = 13.925388348350 + Root 5 = 16.472041418730 + Root 6 = 16.472041419133 + Root 7 = 17.794425297218 + Root 8 = 17.794425300429 + Root 9 = 19.197076157754 + Root 10 = 19.712517643276 + Norms of the Right Residuals + Root I= 1 Norm= 8.74D-07 Max= 1.77D-07 + Root I= 2 Norm= 6.85D-07 Max= 1.19D-07 + Root I= 3 Norm= 5.08D-07 Max= 1.18D-07 + Root I= 4 Norm= 4.10D-07 Max= 6.72D-08 + Root I= 5 Norm= 2.37D-07 Max= 2.95D-08 + Root I= 6 Norm= 2.32D-07 Max= 3.92D-08 + Root I= 7 Norm= 7.67D-08 Max= 1.21D-08 + Root I= 8 Norm= 1.79D-07 Max= 3.28D-08 + Root I= 9 Norm= 1.17D-06 Max= 2.41D-07 + Root I= 10 Norm= 1.08D-06 Max= 2.51D-07 + New vectors created: 3 + + Right Eigenvector. + + Vector Nr. 113 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 114 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 115 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 115, NOld= 112, NNew= 3 + Right eigenvalues (eV) at iteration 12 + Root 1 = 8.144590988871 + Root 2 = 10.025649865873 + Root 3 = 13.425140725484 + Root 4 = 13.925388348350 + Root 5 = 16.472041424769 + Root 6 = 16.472041428496 + Root 7 = 17.794425297240 + Root 8 = 17.794425298423 + Root 9 = 19.197076157754 + Root 10 = 19.712517643276 + Norms of the Right Residuals + Root I= 1 Norm= 8.74D-07 Max= 1.77D-07 + Root I= 2 Norm= 6.85D-07 Max= 1.19D-07 + Root I= 3 Norm= 5.08D-07 Max= 1.18D-07 + Root I= 4 Norm= 4.10D-07 Max= 6.72D-08 + Root I= 5 Norm= 1.80D-07 Max= 2.97D-08 + Root I= 6 Norm= 1.35D-07 Max= 2.07D-08 + Root I= 7 Norm= 8.22D-08 Max= 1.33D-08 + Root I= 8 Norm= 1.59D-07 Max= 2.76D-08 + Root I= 9 Norm= 1.17D-06 Max= 2.41D-07 + Root I= 10 Norm= 1.08D-06 Max= 2.51D-07 + New vectors created: 3 + + Right Eigenvector. + + Vector Nr. 116 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 117 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 118 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 118, NOld= 115, NNew= 3 + Right eigenvalues (eV) at iteration 13 + Root 1 = 8.144590988870 + Root 2 = 10.025649865874 + Root 3 = 13.425140725485 + Root 4 = 13.925388348350 + Root 5 = 16.472041426417 + Root 6 = 16.472041429431 + Root 7 = 17.794425297210 + Root 8 = 17.794425298244 + Root 9 = 19.197076157754 + Root 10 = 19.712517643276 + Norms of the Right Residuals + Root I= 1 Norm= 8.74D-07 Max= 1.77D-07 + Root I= 2 Norm= 6.85D-07 Max= 1.19D-07 + Root I= 3 Norm= 5.08D-07 Max= 1.18D-07 + Root I= 4 Norm= 4.10D-07 Max= 6.72D-08 + Root I= 5 Norm= 1.62D-07 Max= 2.17D-08 + Root I= 6 Norm= 1.36D-07 Max= 2.03D-08 + Root I= 7 Norm= 8.36D-08 Max= 1.35D-08 + Root I= 8 Norm= 1.57D-07 Max= 2.73D-08 + Root I= 9 Norm= 1.17D-06 Max= 2.41D-07 + Root I= 10 Norm= 1.08D-06 Max= 2.51D-07 + New vectors created: 0 + Final Eigenvalues for Irrep 1: + Root Hartree eV nm + 1 0.299308224478 8.144590988870 152.228869087991 + 2 0.368435869240 10.025649865874 123.666983388309 + 3 0.493364865025 13.425140725485 92.352244253682 + 4 0.511748627697 13.925388348350 89.034635473340 + 5 0.605336410337 16.472041426417 75.269472879760 + 6 0.605336410448 16.472041429431 75.269472865987 + 7 0.653933125505 17.794425297210 69.675859417297 + 8 0.653933125543 17.794425298244 69.675859413248 + 9 0.705479598398 19.197076157754 64.584932894544 + 10 0.724421725273 19.712517643276 62.896170740672 + + ============================================== + + EOM-CCSD transition properties + + ============================================== + + Excitation energies and oscillator strengths: + + ---------------------------------------------- + Excited State 1: Singlet-A 8.1446 eV 152.23 nm f=? + Right Eigenvector + Alpha Singles Amplitudes + I SymI A SymA Value + 1 1 2 1 0.686356 + Beta Singles Amplitudes + I SymI A SymA Value + 1 1 2 1 0.686356 + Alpha-Beta Doubles Amplitudes + I SymI J SymJ A SymA B SymB Value + 1 1 1 1 2 1 7 1 -0.133655 + 1 1 1 1 7 1 2 1 -0.133655 + + ---------------------------------------------- + Excited State 2: Singlet-A 10.0256 eV 123.67 nm f=? + Right Eigenvector + Alpha Singles Amplitudes + I SymI A SymA Value + 1 1 3 1 0.197697 + 1 1 7 1 0.159180 + Beta Singles Amplitudes + I SymI A SymA Value + 1 1 3 1 0.197697 + 1 1 7 1 0.159180 + Alpha-Beta Doubles Amplitudes + I SymI J SymJ A SymA B SymB Value + 1 1 1 1 2 1 2 1 -0.881281 + 1 1 1 1 2 1 4 1 0.189746 + 1 1 1 1 4 1 2 1 0.189746 + + ---------------------------------------------- + Excited State 3: Singlet-A 13.4251 eV 92.35 nm f=? + Right Eigenvector + Alpha Singles Amplitudes + I SymI A SymA Value + 1 1 3 1 0.624710 + Beta Singles Amplitudes + I SymI A SymA Value + 1 1 3 1 0.624710 + Alpha-Beta Doubles Amplitudes + I SymI J SymJ A SymA B SymB Value + 1 1 1 1 2 1 2 1 0.349576 + 1 1 1 1 2 1 4 1 0.153480 + 1 1 1 1 4 1 2 1 0.153480 + 1 1 1 1 4 1 4 1 -0.152816 + + ---------------------------------------------- + Excited State 4: Singlet-A 13.9254 eV 89.03 nm f=? + Right Eigenvector + Alpha Singles Amplitudes + I SymI A SymA Value + 1 1 4 1 -0.583439 + Beta Singles Amplitudes + I SymI A SymA Value + 1 1 4 1 -0.583439 + Alpha-Beta Doubles Amplitudes + I SymI J SymJ A SymA B SymB Value + 1 1 1 1 2 1 3 1 -0.373858 + 1 1 1 1 3 1 2 1 -0.373858 + + ---------------------------------------------- + Excited State 5: Singlet-A 16.4720 eV 75.27 nm f=? + Right Eigenvector + Alpha Singles Amplitudes + I SymI A SymA Value + 1 1 5 1 0.478514 + 1 1 6 1 0.471635 + Beta Singles Amplitudes + I SymI A SymA Value + 1 1 5 1 0.478514 + 1 1 6 1 0.471635 + Alpha-Beta Doubles Amplitudes + I SymI J SymJ A SymA B SymB Value + 1 1 1 1 2 1 8 1 -0.114532 + 1 1 1 1 2 1 9 1 -0.159491 + 1 1 1 1 8 1 2 1 -0.114532 + 1 1 1 1 9 1 2 1 -0.159491 + + ---------------------------------------------- + Excited State 6: Singlet-A 16.4720 eV 75.27 nm f=? + Right Eigenvector + Alpha Singles Amplitudes + I SymI A SymA Value + 1 1 5 1 0.612773 + 1 1 6 1 -0.275544 + Beta Singles Amplitudes + I SymI A SymA Value + 1 1 5 1 0.612773 + 1 1 6 1 -0.275544 + Alpha-Beta Doubles Amplitudes + I SymI J SymJ A SymA B SymB Value + 1 1 1 1 2 1 8 1 -0.190118 + 1 1 1 1 8 1 2 1 -0.190118 + + ---------------------------------------------- + Excited State 7: Singlet-A 17.7944 eV 69.68 nm f=? + Right Eigenvector + Alpha Singles Amplitudes + I SymI A SymA Value + 1 1 8 1 -0.335965 + 1 1 9 1 -0.309980 + Beta Singles Amplitudes + I SymI A SymA Value + 1 1 8 1 -0.335965 + 1 1 9 1 -0.309980 + Alpha-Beta Doubles Amplitudes + I SymI J SymJ A SymA B SymB Value + 1 1 1 1 2 1 5 1 0.432839 + 1 1 1 1 2 1 6 1 0.280701 + 1 1 1 1 4 1 5 1 -0.119288 + 1 1 1 1 5 1 2 1 0.432839 + 1 1 1 1 5 1 4 1 -0.119288 + 1 1 1 1 6 1 2 1 0.280701 + + ---------------------------------------------- + Excited State 8: Singlet-A 17.7944 eV 69.68 nm f=? + Right Eigenvector + Alpha Singles Amplitudes + I SymI A SymA Value + 1 1 8 1 0.390807 + 1 1 9 1 -0.237128 + Beta Singles Amplitudes + I SymI A SymA Value + 1 1 8 1 0.390807 + 1 1 9 1 -0.237128 + Alpha-Beta Doubles Amplitudes + I SymI J SymJ A SymA B SymB Value + 1 1 1 1 2 1 5 1 -0.389463 + 1 1 1 1 2 1 6 1 0.338320 + 1 1 1 1 4 1 5 1 0.107334 + 1 1 1 1 5 1 2 1 -0.389463 + 1 1 1 1 5 1 4 1 0.107334 + 1 1 1 1 6 1 2 1 0.338320 + + ---------------------------------------------- + Excited State 9: Singlet-A 19.1971 eV 64.58 nm f=? + Right Eigenvector + Alpha Singles Amplitudes + I SymI A SymA Value + 1 1 4 1 0.370813 + Beta Singles Amplitudes + I SymI A SymA Value + 1 1 4 1 0.370813 + Alpha-Beta Doubles Amplitudes + I SymI J SymJ A SymA B SymB Value + 1 1 1 1 2 1 3 1 -0.537384 + 1 1 1 1 2 1 7 1 0.116228 + 1 1 1 1 3 1 2 1 -0.537384 + 1 1 1 1 3 1 4 1 0.188510 + 1 1 1 1 4 1 3 1 0.188510 + 1 1 1 1 4 1 7 1 -0.104043 + 1 1 1 1 7 1 2 1 0.116228 + 1 1 1 1 7 1 4 1 -0.104043 + + ---------------------------------------------- + Excited State 10: Singlet-A 19.7125 eV 62.90 nm f=? + Right Eigenvector + Alpha Singles Amplitudes + I SymI A SymA Value + 1 1 3 1 -0.115765 + 1 1 7 1 0.571456 + Beta Singles Amplitudes + I SymI A SymA Value + 1 1 3 1 -0.115765 + 1 1 7 1 0.571456 + Alpha-Beta Doubles Amplitudes + I SymI J SymJ A SymA B SymB Value + 1 1 1 1 2 1 2 1 0.272152 + 1 1 1 1 2 1 4 1 0.275792 + 1 1 1 1 2 1 10 1 -0.102362 + 1 1 1 1 4 1 2 1 0.275792 + 1 1 1 1 4 1 4 1 -0.217775 + 1 1 1 1 10 1 2 1 -0.102362 + Total Energy, E(EOM-CCSD) = -0.315260324041 + SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=2 NState= 10 LETran= 350. + Discarding MO integrals. + Leave Link 913 at Fri Dec 4 12:40:59 2020, MaxMem= 33554432 cpu: 7.7 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l108.exe) + Variable Step Value + -------- ---- ----------- + 1 26 3.401507 + Leave Link 108 at Fri Dec 4 12:40:59 2020, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe) + --------------------------------------------------------------------------------------------------- + Z-MATRIX (ANGSTROMS AND DEGREES) + CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J + --------------------------------------------------------------------------------------------------- + 1 1 H + 2 2 H 1 1.800000( 1) + --------------------------------------------------------------------------------------------------- + Z-Matrix orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 0.000000 0.000000 1.800000 + --------------------------------------------------------------------- + Symmetry turned off by external request. + Stoichiometry H2 + Framework group D*H[C*(H.H)] + Deg. of freedom 1 + Full point group D*H NOp 8 + Rotational constants (GHZ): 0.0000000 309.5401854 309.5401854 + Leave Link 202 at Fri Dec 4 12:40:59 2020, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) + Standard basis: CC-pVQZ (6D, 10F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + 70 basis functions, 74 primitive gaussians, 70 cartesian basis functions + 1 alpha electrons 1 beta electrons + nuclear repulsion energy 0.2939873381 Hartrees. + IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 + IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 + NAtoms= 2 NActive= 2 NUniq= 2 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 1 integral format. + Two-electron integral symmetry is turned off. + Leave Link 301 at Fri Dec 4 12:40:59 2020, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + NBasis= 70 RedAO= T EigKep= 1.32D-03 NBF= 70 + NBsUse= 70 1.00D-06 EigRej= -1.00D+00 NBFU= 70 + Leave Link 302 at Fri Dec 4 12:40:59 2020, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l308.exe) + Leave Link 308 at Fri Dec 4 12:40:59 2020, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Fri Dec 4 12:40:59 2020, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) + Initial guess from the checkpoint file: "./Gau-33080.chk" + B after Tr= 0.000000 0.000000 0.047243 + Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. + Guess basis will be translated and rotated to current coordinates. + JPrj=2 DoOrth=T DoCkMO=T. + Generating alternative initial guess. + ExpMin= 8.99D-02 ExpMax= 8.26D+01 ExpMxC= 8.26D+01 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 + Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Harris En= -1.03317967658089 + Leave Link 401 at Fri Dec 4 12:41:00 2020, MaxMem= 33554432 cpu: 0.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe) + Closed shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + Two-electron integral symmetry not used. + Keep R1 ints in memory in canonical form, NReq=5071905. + IVT= 34094 IEndB= 34094 NGot= 33554432 MDV= 30431484 + LenX= 30431484 LenY= 30426143 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 2485 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + + Cycle 1 Pass 1 IDiag 1: + E=-0.954371941273217 + DIIS: error= 1.89D-03 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin=-0.954371941273217 IErMin= 1 ErrMin= 1.89D-03 + ErrMax= 1.89D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.09D-05 BMatP= 2.09D-05 + IDIUse=3 WtCom= 9.81D-01 WtEn= 1.89D-02 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 1.809 Goal= None Shift= 0.000 + GapD= 1.809 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. + RMSDP=6.63D-05 MaxDP=1.56D-03 OVMax= 4.03D-03 + + Cycle 2 Pass 1 IDiag 1: + E=-0.954407119963487 Delta-E= -0.000035178690 Rises=F Damp=F + DIIS: error= 2.94D-04 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin=-0.954407119963487 IErMin= 2 ErrMin= 2.94D-04 + ErrMax= 2.94D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.32D-07 BMatP= 2.09D-05 + IDIUse=3 WtCom= 9.97D-01 WtEn= 2.94D-03 + Coeff-Com: -0.148D+00 0.115D+01 + Coeff-En: 0.000D+00 0.100D+01 + Coeff: -0.148D+00 0.115D+01 + Gap= 0.389 Goal= None Shift= 0.000 + RMSDP=2.36D-05 MaxDP=5.38D-04 DE=-3.52D-05 OVMax= 1.05D-03 + + Cycle 3 Pass 1 IDiag 1: + E=-0.954408721587562 Delta-E= -0.000001601624 Rises=F Damp=F + DIIS: error= 2.63D-05 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin=-0.954408721587562 IErMin= 3 ErrMin= 2.63D-05 + ErrMax= 2.63D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.60D-09 BMatP= 5.32D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.264D-01-0.253D+00 0.123D+01 + Coeff: 0.264D-01-0.253D+00 0.123D+01 + Gap= 0.389 Goal= None Shift= 0.000 + RMSDP=5.29D-06 MaxDP=1.37D-04 DE=-1.60D-06 OVMax= 1.61D-04 + + Cycle 4 Pass 1 IDiag 1: + E=-0.954408751851663 Delta-E= -0.000000030264 Rises=F Damp=F + DIIS: error= 1.74D-06 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin=-0.954408751851663 IErMin= 4 ErrMin= 1.74D-06 + ErrMax= 1.74D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.57D-11 BMatP= 8.60D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.319D-02 0.340D-01-0.213D+00 0.118D+01 + Coeff: -0.319D-02 0.340D-01-0.213D+00 0.118D+01 + Gap= 0.389 Goal= None Shift= 0.000 + RMSDP=5.39D-07 MaxDP=1.46D-05 DE=-3.03D-08 OVMax= 1.10D-05 + + Cycle 5 Pass 1 IDiag 1: + E=-0.954408752005165 Delta-E= -0.000000000154 Rises=F Damp=F + DIIS: error= 8.97D-08 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin=-0.954408752005165 IErMin= 5 ErrMin= 8.97D-08 + ErrMax= 8.97D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.30D-14 BMatP= 5.57D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.283D-03-0.314D-02 0.207D-01-0.138D+00 0.112D+01 + Coeff: 0.283D-03-0.314D-02 0.207D-01-0.138D+00 0.112D+01 + Gap= 0.389 Goal= None Shift= 0.000 + RMSDP=1.93D-08 MaxDP=4.85D-07 DE=-1.54D-10 OVMax= 3.29D-07 + + Cycle 6 Pass 1 IDiag 1: + E=-0.954408752005346 Delta-E= 0.000000000000 Rises=F Damp=F + DIIS: error= 6.51D-09 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin=-0.954408752005346 IErMin= 6 ErrMin= 6.51D-09 + ErrMax= 6.51D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.35D-16 BMatP= 8.30D-14 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.319D-04 0.356D-03-0.238D-02 0.170D-01-0.167D+00 0.115D+01 + Coeff: -0.319D-04 0.356D-03-0.238D-02 0.170D-01-0.167D+00 0.115D+01 + Gap= 0.389 Goal= None Shift= 0.000 + RMSDP=1.11D-09 MaxDP=1.43D-08 DE=-1.81D-13 OVMax= 2.63D-08 + + SCF Done: E(RHF) = -0.954408752005 A.U. after 6 cycles + NFock= 6 Conv=0.11D-08 -V/T= 2.3973 + KE= 6.830317095529D-01 PE=-2.366557583368D+00 EE= 4.351297837045D-01 + Leave Link 502 at Fri Dec 4 12:41:00 2020, MaxMem= 33554432 cpu: 0.3 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) + Range of M.O.s used for correlation: 1 70 + NBasis= 70 NAE= 1 NBE= 1 NFC= 0 NFV= 0 + NROrb= 70 NOA= 1 NOB= 1 NVA= 69 NVB= 69 + + **** Warning!!: The largest alpha MO coefficient is 0.12510238D+02 + + Leave Link 801 at Fri Dec 4 12:41:00 2020, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l914.exe) + RHF ground state + Change in basis so generating new CIS guesses. + MDV= 33554432 DFT=F DoStab=F Mixed=F DoRPA=F DoScal=F NonHer=F + Keep R1, R2, and R3 ints in memory in canonical form, NReq=11207707. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 2485 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Making orbital integer symmetry assigments: + 40 initial guesses have been made. + Convergence on wavefunction: 0.001000000000000 + Davidson Disk Diagonalization: ConvIn= 1.00D-03 SkipCon=T Conv= 1.00D-03. + Max sub-space: 200 roots to seek: 40 dimension of matrix: 138 + Iteration 1 Dimension 40 NMult 0 NNew 40 + CISAX will form 40 AO SS matrices at one time. + NMat= 40 NSing= 40 JSym2X= 0. + New state 4 was old state 5 + New state 5 was old state 4 + New state 7 was old state 8 + New state 8 was old state 7 + Excitation Energies [eV] at current iteration: + Root 1 : 7.113326729629130 + Root 2 : 12.520455419827090 + Root 3 : 14.022007660490320 + Root 4 : 15.851480123072750 + Root 5 : 15.851480123072820 + Root 6 : 18.164237915729980 + Root 7 : 20.016157129012370 + Root 8 : 20.016157129012480 + Root 9 : 27.100480182806030 + Root 10 : 34.683506489633630 + Root 11 : 35.872433205595960 + Root 12 : 45.583299763178970 + Root 13 : 51.178277984690040 + Root 14 : 51.178277984690370 + Root 15 : 52.446425899532450 + Root 16 : 52.446425899532460 + Root 17 : 53.327452307918360 + Root 18 : 53.327452307919080 + Root 19 : 56.142002628476950 + Root 20 : 56.142002628477020 + Root 21 : 58.796064589710130 + Root 22 : 59.187116984973260 + Root 23 : 59.187116984973310 + Root 24 : 63.290214694404530 + Root 25 : 67.910415011200900 + Root 26 : 67.910415011201010 + Root 27 : 83.337311254407880 + Root 28 : 84.440092740503570 + Root 29 : 88.139789684968090 + Root 30 : 119.439063315507200 + Root 31 : 119.439063315507400 + Root 32 : 122.813601377401700 + Root 33 : 123.113856082859700 + Root 34 : 123.113856082860000 + Root 35 : 128.428339117442600 + Root 36 : 159.414765179554900 + Root 37 : 159.414765179555400 + Root 38 : 161.259773447864500 + Root 39 : 162.525438457480700 + Root 40 : 162.525438457480900 + Iteration 2 Dimension 63 NMult 40 NNew 23 + CISAX will form 23 AO SS matrices at one time. + NMat= 23 NSing= 23 JSym2X= 0. + Root 1 has converged. + Root 2 has converged. + Root 3 has converged. + Root 4 not converged, maximum delta is 0.046884149466470 + Root 5 not converged, maximum delta is 0.046884149466470 + Root 6 has converged. + Root 7 not converged, maximum delta is 0.368698017750937 + Root 8 not converged, maximum delta is 0.368698017750937 + Root 9 has converged. + Root 10 has converged. + Excitation Energies [eV] at current iteration: + Root 1 : 7.113283440200060 Change is -0.000043289429070 + Root 2 : 12.520420622997960 Change is -0.000034796829130 + Root 3 : 14.021934840521370 Change is -0.000072819968941 + Root 4 : 15.851470472306090 Change is -0.000009650766667 + Root 5 : 15.851470472306370 Change is -0.000009650766453 + Root 6 : 18.164218613016170 Change is -0.000019302713812 + Root 7 : 20.016145011967460 Change is -0.000012117044914 + Root 8 : 20.016145011967510 Change is -0.000012117044965 + Root 9 : 27.100443405090330 Change is -0.000036777715699 + Root 10 : 34.683375691857830 Change is -0.000130797775803 + Root 11 : 35.872325907470460 Change is -0.000107298125503 + Root 12 : 45.583182301358100 Change is -0.000117461820875 + Root 13 : 51.178157138083120 Change is -0.000120846606922 + Root 14 : 51.178157138083390 Change is -0.000120846606983 + Root 15 : 52.446333958690500 Change is -0.000091940841952 + Root 16 : 52.446333958690500 Change is -0.000091940841952 + Root 17 : 53.327358906203430 Change is -0.000093401714925 + Root 18 : 53.327358906203750 Change is -0.000093401715330 + Root 19 : 56.141867467465600 Change is -0.000135161011345 + Root 20 : 56.141867467465810 Change is -0.000135161011212 + Root 21 : 58.795961079301390 Change is -0.000103510408741 + Root 22 : 59.186907811127060 Change is -0.000209173846193 + Root 23 : 59.186907811127100 Change is -0.000209173846205 + Root 24 : 63.290104774632490 Change is -0.000109919772040 + Root 25 : 67.910176036997900 Change is -0.000238974202997 + Root 26 : 67.910176036997950 Change is -0.000238974203058 + Root 27 : 83.336609940589990 Change is -0.000701313817891 + Root 28 : 84.439657716700180 Change is -0.000435023803389 + Root 29 : 88.139176603255760 Change is -0.000613081712323 + Root 30 : 119.438543106983500 Change is -0.000520208523868 + Root 31 : 119.438543106983500 Change is -0.000520208523626 + Root 32 : 122.813057844036700 Change is -0.000543533364933 + Root 33 : 123.113329894720500 Change is -0.000526188139539 + Root 34 : 123.113329894720500 Change is -0.000526188139249 + Root 35 : 128.427885659683900 Change is -0.000453457758649 + Root 36 : 159.414754860979400 Change is -0.000010318576030 + Root 37 : 159.414754860979400 Change is -0.000010318575474 + Root 38 : 161.259709526733200 Change is -0.000063921131338 + Root 39 : 162.525435467748300 Change is -0.000002989732393 + Root 40 : 162.525435467748700 Change is -0.000002989732224 + Convergence achieved on expansion vectors. + *********************************************************************** + Excited states from singles matrix: + *********************************************************************** + + 1PDM for each excited state written to RWF 633 + Ground to excited state transition densities written to RWF 633 + Ground to excited state transition electric dipole moments (Au): + state X Y Z Dip. S. Osc. + 1 0.0000 0.0000 2.5300 6.4007 1.1155 + 2 0.0000 0.0000 0.0000 0.0000 0.0000 + 3 0.0000 0.0000 0.2789 0.0778 0.0267 + 4 -1.2495 0.7837 0.0000 2.1755 0.8449 + 5 0.7837 1.2495 0.0000 2.1755 0.8449 + 6 0.0000 0.0000 0.0000 0.0000 0.0000 + 7 0.0000 0.0000 0.0000 0.0000 0.0000 + 8 0.0000 0.0000 0.0000 0.0000 0.0000 + 9 0.0000 0.0000 0.2690 0.0723 0.0480 + 10 0.0000 0.0000 0.0000 0.0000 0.0000 + Ground to excited state transition velocity dipole moments (Au): + state X Y Z Dip. S. Osc. + 1 0.0000 0.0000 -0.3511 0.1233 0.3144 + 2 0.0000 0.0000 0.0000 0.0000 0.0000 + 3 0.0000 0.0000 0.0273 0.0007 0.0010 + 4 0.5249 -0.3292 0.0000 0.3839 0.4393 + 5 -0.3292 -0.5249 0.0000 0.3839 0.4393 + 6 0.0000 0.0000 0.0000 0.0000 0.0000 + 7 0.0000 0.0000 0.0000 0.0000 0.0000 + 8 0.0000 0.0000 0.0000 0.0000 0.0000 + 9 0.0000 0.0000 -0.2812 0.0791 0.0529 + 10 0.0000 0.0000 0.0000 0.0000 0.0000 + Ground to excited state transition magnetic dipole moments (Au): + state X Y Z + 1 0.0000 0.0000 0.0000 + 2 0.0000 0.0000 0.0000 + 3 0.0000 0.0000 0.0000 + 4 0.5599 0.8927 0.0000 + 5 0.8927 -0.5599 0.0000 + 6 0.0000 0.0000 0.0000 + 7 -0.5718 -0.4652 0.0000 + 8 -0.4652 0.5718 0.0000 + 9 0.0000 0.0000 0.0000 + 10 0.0000 0.0000 0.0000 + Ground to excited state transition velocity quadrupole moments (Au): + state XX YY ZZ XY XZ YZ + 1 0.0000 0.0000 -1.1942 0.0000 0.0000 0.0000 + 2 -0.8909 -0.8909 -0.7405 0.0000 0.0000 0.0000 + 3 0.0000 0.0000 0.0928 0.0000 0.0000 0.0000 + 4 0.0000 0.0000 0.0000 0.0000 0.8927 -0.5599 + 5 0.0000 0.0000 0.0000 0.0000 -0.5599 -0.8927 + 6 -0.2586 -0.2586 2.1218 0.0000 0.0000 0.0000 + 7 0.0000 0.0000 0.0000 0.0000 -0.8854 1.0883 + 8 0.0000 0.0000 0.0000 0.0000 1.0883 0.8854 + 9 0.0000 0.0000 -0.9564 0.0000 0.0000 0.0000 + 10 0.2121 0.2121 0.1951 0.0000 0.0000 0.0000 + <0|del|b> * + <0|del|b> * + Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss) + state XX YY ZZ R(velocity) E-M Angle + 1 0.0000 0.0000 0.0000 0.0000 90.00 + 2 0.0000 0.0000 0.0000 0.0000 90.00 + 3 0.0000 0.0000 0.0000 0.0000 90.00 + 4 0.0000 0.0000 0.0000 0.0000 90.00 + 5 0.0000 0.0000 0.0000 0.0000 90.00 + 6 0.0000 0.0000 0.0000 0.0000 90.00 + 7 0.0000 0.0000 0.0000 0.0000 90.00 + 8 0.0000 0.0000 0.0000 0.0000 90.00 + 9 0.0000 0.0000 0.0000 0.0000 90.00 + 10 0.0000 0.0000 0.0000 0.0000 90.00 + 1/2[<0|r|b>* + (<0|rxdel|b>*)*] + Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss) + state XX YY ZZ R(length) + 1 0.0000 0.0000 0.0000 0.0000 + 2 0.0000 0.0000 0.0000 0.0000 + 3 0.0000 0.0000 0.0000 0.0000 + 4 494.7404 -494.7404 0.0000 0.0000 + 5 -494.7404 494.7404 0.0000 0.0000 + 6 0.0000 0.0000 0.0000 0.0000 + 7 0.0000 0.0000 0.0000 0.0000 + 8 0.0000 0.0000 0.0000 0.0000 + 9 0.0000 0.0000 0.0000 0.0000 + 10 0.0000 0.0000 0.0000 0.0000 + 1/2[<0|del|b>* + (<0|r|b>*)*] (Au) + state X Y Z Dip. S. Osc.(frdel) + 1 0.0000 0.0000 -0.8882 0.8882 0.5922 + 2 0.0000 0.0000 0.0000 0.0000 0.0000 + 3 0.0000 0.0000 0.0076 -0.0076 -0.0051 + 4 -0.6558 -0.2580 0.0000 0.9138 0.6092 + 5 -0.2580 -0.6558 0.0000 0.9138 0.6092 + 6 0.0000 0.0000 0.0000 0.0000 0.0000 + 7 0.0000 0.0000 0.0000 0.0000 0.0000 + 8 0.0000 0.0000 0.0000 0.0000 0.0000 + 9 0.0000 0.0000 -0.0756 0.0756 0.0504 + 10 0.0000 0.0000 0.0000 0.0000 0.0000 + + Excitation energies and oscillator strengths: + + Excited state symmetry could not be determined. + Excited State 1: Singlet-?Sym 7.1133 eV 174.30 nm f=1.1155 =0.000 + 1 -> 2 0.70292 + + Excited state symmetry could not be determined. + Excited State 2: Singlet-?Sym 12.5204 eV 99.03 nm f=0.0000 =0.000 + 1 -> 3 0.70683 + + Excited state symmetry could not be determined. + Excited State 3: Singlet-?Sym 14.0219 eV 88.42 nm f=0.0267 =0.000 + 1 -> 4 0.70276 + + Excited state symmetry could not be determined. + Excited State 4: Singlet-?Sym 15.8515 eV 78.22 nm f=0.8449 =0.000 + 1 -> 5 0.65739 + 1 -> 6 -0.26030 + + Excited state symmetry could not be determined. + Excited State 5: Singlet-?Sym 15.8515 eV 78.22 nm f=0.8449 =0.000 + 1 -> 5 0.26030 + 1 -> 6 0.65739 + + Excited state symmetry could not be determined. + Excited State 6: Singlet-?Sym 18.1642 eV 68.26 nm f=0.0000 =0.000 + 1 -> 7 0.70629 + + Excited state symmetry could not be determined. + Excited State 7: Singlet-?Sym 20.0161 eV 61.94 nm f=0.0000 =0.000 + 1 -> 8 0.70522 + + Excited state symmetry could not be determined. + Excited State 8: Singlet-?Sym 20.0161 eV 61.94 nm f=0.0000 =0.000 + 1 -> 9 0.70522 + + Excited state symmetry could not be determined. + Excited State 9: Singlet-?Sym 27.1004 eV 45.75 nm f=0.0480 =0.000 + 1 -> 10 0.70541 + + Excited state symmetry could not be determined. + Excited State 10: Singlet-?Sym 34.6834 eV 35.75 nm f=0.0000 =0.000 + 1 -> 11 0.70619 + This state for optimization and/or second-order correction. + Total Energy, E(CIS) = 0.320181907172 + Copying the excited state density for this state as the 1-particle RhoCI density. + SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 10 LETran= 190. + Leave Link 914 at Fri Dec 4 12:41:01 2020, MaxMem= 33554432 cpu: 0.6 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) + Windowed orbitals will be sorted by symmetry type. + Range of M.O.s used for correlation: 1 70 + NBasis= 70 NAE= 1 NBE= 1 NFC= 0 NFV= 0 + NROrb= 70 NOA= 1 NOB= 1 NVA= 69 NVB= 69 + + **** Warning!!: The largest alpha MO coefficient is 0.12510238D+02 + + Leave Link 801 at Fri Dec 4 12:41:01 2020, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe) + Closed-shell transformation, MDV= 33554432 ITran=4 ISComp=1. + Semi-Direct transformation. + ModeAB= 2 MOrb= 1 LenV= 33275837 + LASXX= 166635 LTotXX= 166635 LenRXX= 166635 + LTotAB= 173881 MaxLAS= 173950 LenRXY= 173950 + NonZer= 333270 LenScr= 917504 LnRSAI= 0 + LnScr1= 0 LExtra= 0 Total= 1258089 + MaxDsk= -1 SrtSym= F ITran= 4 + DoSDTr: NPSUse= 1 + JobTyp=0 Pass 1: I= 1 to 1. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Complete sort for second half transformation. + Second half transformation complete. + Spin components of T(2) and E(2): + alpha-alpha T2 = 0.0000000000D+00 E2= 0.0000000000D+00 + alpha-beta T2 = 0.4196431709D-01 E2= -0.4767970241D-01 + beta-beta T2 = 0.0000000000D+00 E2= 0.0000000000D+00 + ANorm= 0.1020766534D+01 + E2 = -0.4767970241D-01 EUMP2 = -0.10020884544120D+01 + Leave Link 804 at Fri Dec 4 12:41:02 2020, MaxMem= 33554432 cpu: 0.3 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe) + CIDS: MDV= 33554432. + IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0 + Using DD3R+UMP44R for 1st iteration, S=T. + Using DD4RQ for 2nd and later iterations. + Keep R2 and R3 ints in memory in canonical form, NReq=8119048. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 2485 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Coupled Cluster theory with single and double substitutions + =========================================================== + Iterations= 50 Convergence= 0.100D-07 + Iteration Nr. 1 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + MP4(R+Q)= 0.20008462D-02 + Maximum subspace dimension= 5 + Norm of the A-vectors is 9.8221388D-02 conv= 1.00D-06. + RLE energy= -0.0654347075 + E3= -0.14981886D-01 EUMP3= -0.10170703401D+01 + E4(DQ)= -0.77459280D-02 UMP4(DQ)= -0.10248162681D+01 + E4(SDQ)= -0.91825188D-02 UMP4(SDQ)= -0.10262528589D+01 + VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: + DE(Corr)= -0.60617132E-01 E(Corr)= -1.0150258844 + NORM(A)= 0.10520294D+01 + Iteration Nr. 2 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Norm of the A-vectors is 4.9113850D-02 conv= 1.00D-06. + RLE energy= -0.0813635138 + DE(Corr)= -0.72528987E-01 E(CORR)= -1.0269377394 Delta=-1.19D-02 + NORM(A)= 0.10899958D+01 + Iteration Nr. 3 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Norm of the A-vectors is 6.0505064D-03 conv= 1.00D-06. + RLE energy= -0.0802958032 + DE(Corr)= -0.80477301E-01 E(CORR)= -1.0348860526 Delta=-7.95D-03 + NORM(A)= 0.10895407D+01 + Iteration Nr. 4 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Norm of the A-vectors is 2.2411428D-03 conv= 1.00D-06. + RLE energy= -0.0810058032 + DE(Corr)= -0.80601447E-01 E(CORR)= -1.0350101992 Delta=-1.24D-04 + NORM(A)= 0.10916025D+01 + Iteration Nr. 5 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Norm of the A-vectors is 3.3815585D-04 conv= 1.00D-06. + RLE energy= -0.0808948978 + DE(Corr)= -0.80955164E-01 E(CORR)= -1.0353639157 Delta=-3.54D-04 + NORM(A)= 0.10913079D+01 + Iteration Nr. 6 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Norm of the A-vectors is 5.2763405D-05 conv= 1.00D-06. + RLE energy= -0.0809053629 + DE(Corr)= -0.80900441E-01 E(CORR)= -1.0353091935 Delta= 5.47D-05 + NORM(A)= 0.10913423D+01 + Iteration Nr. 7 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Norm of the A-vectors is 8.4278724D-06 conv= 1.00D-06. + RLE energy= -0.0809071681 + DE(Corr)= -0.80906475E-01 E(CORR)= -1.0353152270 Delta=-6.03D-06 + NORM(A)= 0.10913463D+01 + Iteration Nr. 8 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Norm of the A-vectors is 1.9140894D-06 conv= 1.00D-06. + RLE energy= -0.0809066864 + DE(Corr)= -0.80906952E-01 E(CORR)= -1.0353157045 Delta=-4.77D-07 + NORM(A)= 0.10913453D+01 + Iteration Nr. 9 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Norm of the A-vectors is 7.3448372D-07 conv= 1.00D-06. + RLE energy= -0.0809068576 + DE(Corr)= -0.80906773E-01 E(CORR)= -1.0353155249 Delta= 1.80D-07 + NORM(A)= 0.10913458D+01 + Iteration Nr. 10 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Norm of the A-vectors is 8.0862107D-08 conv= 1.00D-06. + RLE energy= -0.0809068503 + DE(Corr)= -0.80906850E-01 E(CORR)= -1.0353156021 Delta=-7.71D-08 + NORM(A)= 0.10913458D+01 + Iteration Nr. 11 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Norm of the A-vectors is 1.4175172D-08 conv= 1.00D-06. + RLE energy= -0.0809068488 + DE(Corr)= -0.80906849E-01 E(CORR)= -1.0353156014 Delta= 6.88D-10 + NORM(A)= 0.10913458D+01 + CI/CC converged in 11 iterations to DelEn= 6.88D-10 Conv= 1.00D-08 ErrA1= 1.42D-08 Conv= 1.00D-06 + Dominant configurations: + *********************** + Spin Case I J A B Value + ABAB 1 1 2 2 -0.371873D+00 + ABAB 1 1 2 4 -0.129323D+00 + ABAB 1 1 4 2 -0.129323D+00 + Largest amplitude= 3.72D-01 + + Z-AMPLITUDE ITERATIONS + + + ====================================== + + EOM-CCSD + + ====================================== + + Processing Closed Shell Singlets + + ***************************************************** + Starting Irrep 1 + Dimension of the space: + Singles AA= 69, Singles BB= 69, Doubles AA= 0, + Doubles AB= 4761, Doubles BB= 0, Total= 4830 + EnOnly = T DoTwo = F, DoSame = F, DoRgt = T, DoLft = F, DoTrip = F, + MSek = 10, InMSek = 10, MConv = 10, MaxMI = 200, Conv = 1.00D-05 + + Right Eigenvector. + + Vector Nr. 1 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 2 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 3 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 4 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 5 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 6 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 7 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 8 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 9 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 10 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 10, NOld= 0, NNew= 10 + Right eigenvalues (eV) at iteration 1 + Root 1 = 9.398913041978 + Root 2 = 14.563009373169 + Root 3 = 16.297677260808 + Root 4 = 17.930018700754 + Root 5 = 17.930018700754 + Root 6 = 20.328613522822 + Root 7 = 22.153654278650 + Root 8 = 22.153654278650 + Root 9 = 29.270786132987 + Root 10 = 36.896405205698 + Right complex eigenvalues found among the MSek states: 2 + Norms of the Right Residuals + Root I= 1 Norm= 4.42D-01 Max= 1.22D-01 + Root I= 2 Norm= 3.36D-01 Max= 9.60D-02 + Root I= 3 Norm= 4.59D-01 Max= 1.06D-01 + Root I= 4 Norm= 3.24D-01 Max= 1.16D-01 + Root I= 5 Norm= 3.23D-01 Max= 1.16D-01 + Root I= 6 Norm= 3.94D-01 Max= 1.46D-01 + Root I= 7 Norm= 3.57D-01 Max= 1.27D-01 + Root I= 8 Norm= 3.57D-01 Max= 1.34D-01 + Root I= 9 Norm= 3.70D-01 Max= 1.21D-01 + Root I= 10 Norm= 5.15D-01 Max= 1.35D-01 + Root I= 11 Norm= 9.00D-01 Max= 7.85D-01 + Root I= 12 Norm= 9.00D-01 Max= 8.24D-01 + New vectors created: 12 + + Right Eigenvector. + + Vector Nr. 11 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 12 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 13 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 14 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 15 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 16 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 17 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 18 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 19 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 20 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 21 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 22 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 22, NOld= 10, NNew= 12 + Right eigenvalues (eV) at iteration 2 + Root 1 = 8.144879161557 + Root 2 = 10.818714066425 + Root 3 = 13.597238303733 + Root 4 = 14.186809889326 + Root 5 = 16.678956688838 + Root 6 = 16.678956688838 + Root 7 = 18.077470446465 + Root 8 = 18.077470446465 + Root 9 = 21.245148679002 + Root 10 = 21.788415457024 + Right complex eigenvalues found among the MSek states: 2 + Norms of the Right Residuals + Root I= 1 Norm= 1.54D-01 Max= 2.22D-02 + Root I= 2 Norm= 3.15D-01 Max= 6.19D-02 + Root I= 3 Norm= 1.42D-01 Max= 5.23D-02 + Root I= 4 Norm= 1.89D-01 Max= 5.38D-02 + Root I= 5 Norm= 1.71D-01 Max= 2.58D-02 + Root I= 6 Norm= 1.73D-01 Max= 2.61D-02 + Root I= 7 Norm= 1.64D-01 Max= 7.07D-02 + Root I= 8 Norm= 1.64D-01 Max= 8.81D-02 + Root I= 9 Norm= 4.13D-01 Max= 1.16D-01 + Root I= 10 Norm= 2.45D-01 Max= 9.78D-02 + Root I= 11 Norm= 7.34D-01 Max= 4.06D-01 + Root I= 12 Norm= 7.34D-01 Max= 3.92D-01 + New vectors created: 12 + + Right Eigenvector. + + Vector Nr. 23 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 24 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 25 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 26 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 27 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 28 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 29 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 30 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 31 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 32 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 33 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 34 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 34, NOld= 22, NNew= 12 + Right eigenvalues (eV) at iteration 3 + Root 1 = 8.068581144744 + Root 2 = 9.779706487500 + Root 3 = 13.396462829965 + Root 4 = 13.790935768989 + Root 5 = 16.450117121673 + Root 6 = 16.450117121673 + Root 7 = 17.603015794232 + Root 8 = 17.603015794232 + Root 9 = 19.362368671191 + Root 10 = 19.847338751126 + Right complex eigenvalues found among the MSek states: 2 + Norms of the Right Residuals + Root I= 1 Norm= 3.28D-02 Max= 4.71D-03 + Root I= 2 Norm= 7.51D-02 Max= 1.32D-02 + Root I= 3 Norm= 5.79D-02 Max= 1.24D-02 + Root I= 4 Norm= 6.14D-02 Max= 1.34D-02 + Root I= 5 Norm= 5.55D-02 Max= 7.51D-03 + Root I= 6 Norm= 4.66D-02 Max= 6.53D-03 + Root I= 7 Norm= 4.54D-02 Max= 1.20D-02 + Root I= 8 Norm= 4.54D-02 Max= 1.34D-02 + Root I= 9 Norm= 1.62D-01 Max= 3.61D-02 + Root I= 10 Norm= 1.96D-01 Max= 4.46D-02 + Root I= 11 Norm= 7.38D-01 Max= 4.28D-01 + Root I= 12 Norm= 7.38D-01 Max= 3.91D-01 + New vectors created: 12 + + Right Eigenvector. + + Vector Nr. 35 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 36 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 37 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 38 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 39 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 40 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 41 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 42 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 43 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 44 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 45 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 46 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 46, NOld= 34, NNew= 12 + Right eigenvalues (eV) at iteration 4 + Root 1 = 8.067385958310 + Root 2 = 9.740809218659 + Root 3 = 13.385299710373 + Root 4 = 13.770405494018 + Root 5 = 16.443134309076 + Root 6 = 16.443134309076 + Root 7 = 17.585975162745 + Root 8 = 17.585975162745 + Root 9 = 19.055938913329 + Root 10 = 19.520540001083 + Right complex eigenvalues found among the MSek states: 2 + Norms of the Right Residuals + Root I= 1 Norm= 4.60D-03 Max= 7.50D-04 + Root I= 2 Norm= 1.19D-02 Max= 2.79D-03 + Root I= 3 Norm= 1.23D-02 Max= 3.10D-03 + Root I= 4 Norm= 1.27D-02 Max= 2.27D-03 + Root I= 5 Norm= 9.09D-03 Max= 1.69D-03 + Root I= 6 Norm= 9.09D-03 Max= 1.69D-03 + Root I= 7 Norm= 9.20D-03 Max= 2.69D-03 + Root I= 8 Norm= 9.20D-03 Max= 2.40D-03 + Root I= 9 Norm= 4.75D-02 Max= 7.16D-03 + Root I= 10 Norm= 8.23D-02 Max= 1.73D-02 + Root I= 11 Norm= 7.44D-01 Max= 4.01D-01 + Root I= 12 Norm= 7.44D-01 Max= 4.21D-01 + New vectors created: 12 + + Right Eigenvector. + + Vector Nr. 47 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 48 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 49 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 50 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 51 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 52 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 53 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 54 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 55 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 56 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 57 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 58 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 58, NOld= 46, NNew= 12 + Right eigenvalues (eV) at iteration 5 + Root 1 = 8.067034189895 + Root 2 = 9.738857933064 + Root 3 = 13.383046292772 + Root 4 = 13.767510814582 + Root 5 = 16.441414539429 + Root 6 = 16.441414539429 + Root 7 = 17.582895855128 + Root 8 = 17.582895855128 + Root 9 = 19.047878028036 + Root 10 = 19.470033842176 + Right complex eigenvalues found among the MSek states: 2 + Norms of the Right Residuals + Root I= 1 Norm= 6.12D-04 Max= 9.89D-05 + Root I= 2 Norm= 1.63D-03 Max= 4.09D-04 + Root I= 3 Norm= 2.09D-03 Max= 5.04D-04 + Root I= 4 Norm= 2.21D-03 Max= 3.31D-04 + Root I= 5 Norm= 2.32D-03 Max= 4.15D-04 + Root I= 6 Norm= 2.35D-03 Max= 3.95D-04 + Root I= 7 Norm= 1.73D-03 Max= 3.13D-04 + Root I= 8 Norm= 1.73D-03 Max= 3.04D-04 + Root I= 9 Norm= 8.70D-03 Max= 1.59D-03 + Root I= 10 Norm= 1.97D-02 Max= 4.80D-03 + Root I= 11 Norm= 7.01D-01 Max= 3.07D-01 + Root I= 12 Norm= 7.01D-01 Max= 3.94D-01 + New vectors created: 12 + + Right Eigenvector. + + Vector Nr. 59 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 60 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 61 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 62 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 63 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 64 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 65 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 66 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 67 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 68 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 69 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 70 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 70, NOld= 58, NNew= 12 + Right eigenvalues (eV) at iteration 6 + Root 1 = 8.066953787175 + Root 2 = 9.738683679814 + Root 3 = 13.382835145528 + Root 4 = 13.767269232021 + Root 5 = 16.441113779282 + Root 6 = 16.441113779282 + Root 7 = 17.582329653371 + Root 8 = 17.582329653371 + Root 9 = 19.047897524322 + Root 10 = 19.464987400072 + Right complex eigenvalues found among the MSek states: 2 + Norms of the Right Residuals + Root I= 1 Norm= 9.34D-05 Max= 1.73D-05 + Root I= 2 Norm= 2.27D-04 Max= 4.66D-05 + Root I= 3 Norm= 2.91D-04 Max= 5.07D-05 + Root I= 4 Norm= 3.22D-04 Max= 4.52D-05 + Root I= 5 Norm= 4.41D-04 Max= 6.77D-05 + Root I= 6 Norm= 4.41D-04 Max= 6.99D-05 + Root I= 7 Norm= 2.85D-04 Max= 3.59D-05 + Root I= 8 Norm= 2.85D-04 Max= 3.96D-05 + Root I= 9 Norm= 2.04D-03 Max= 4.23D-04 + Root I= 10 Norm= 3.22D-03 Max= 6.33D-04 + Root I= 11 Norm= 6.68D-01 Max= 3.71D-01 + Root I= 12 Norm= 6.68D-01 Max= 3.51D-01 + New vectors created: 12 + + Right Eigenvector. + + Vector Nr. 71 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 72 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 73 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 74 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 75 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 76 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 77 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 78 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 79 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 80 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 81 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 82 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 82, NOld= 70, NNew= 12 + Right eigenvalues (eV) at iteration 7 + Root 1 = 8.066946877158 + Root 2 = 9.738679521472 + Root 3 = 13.382808238935 + Root 4 = 13.767225538767 + Root 5 = 16.441085432800 + Root 6 = 16.441085432845 + Root 7 = 17.582348516255 + Root 8 = 17.582348516255 + Root 9 = 19.047850682685 + Root 10 = 19.464651863209 + Right complex eigenvalues found among the MSek states: 2 + Norms of the Right Residuals + Root I= 1 Norm= 1.15D-05 Max= 1.59D-06 + Root I= 2 Norm= 3.88D-05 Max= 7.15D-06 + Root I= 3 Norm= 5.57D-05 Max= 1.44D-05 + Root I= 4 Norm= 5.71D-05 Max= 7.62D-06 + Root I= 5 Norm= 1.03D-04 Max= 1.19D-05 + Root I= 6 Norm= 1.03D-04 Max= 1.21D-05 + Root I= 7 Norm= 2.86D-05 Max= 5.41D-06 + Root I= 8 Norm= 2.86D-05 Max= 5.27D-06 + Root I= 9 Norm= 4.79D-04 Max= 8.26D-05 + Root I= 10 Norm= 9.10D-04 Max= 2.23D-04 + Root I= 11 Norm= 6.92D-01 Max= 2.94D-01 + Root I= 12 Norm= 6.92D-01 Max= 3.77D-01 + New vectors created: 12 + + Right Eigenvector. + + Vector Nr. 83 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 84 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 85 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 86 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 87 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 88 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 89 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 90 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 91 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 92 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 93 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 94 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 94, NOld= 82, NNew= 12 + Right eigenvalues (eV) at iteration 8 + Root 1 = 8.066946624109 + Root 2 = 9.738679254524 + Root 3 = 13.382805222845 + Root 4 = 13.767222851686 + Root 5 = 16.441095807753 + Root 6 = 16.441095807753 + Root 7 = 17.582344903188 + Root 8 = 17.582344903188 + Root 9 = 19.047862278483 + Root 10 = 19.464572348169 + Norms of the Right Residuals + Root I= 1 Norm= 1.43D-06 Max= 2.21D-07 + Root I= 2 Norm= 5.40D-06 Max= 8.23D-07 + Root I= 3 Norm= 1.27D-05 Max= 3.46D-06 + Root I= 4 Norm= 7.22D-06 Max= 1.17D-06 + Root I= 5 Norm= 2.02D-05 Max= 2.07D-06 + Root I= 6 Norm= 2.01D-05 Max= 2.23D-06 + Root I= 7 Norm= 2.95D-06 Max= 5.50D-07 + Root I= 8 Norm= 2.95D-06 Max= 5.46D-07 + Root I= 9 Norm= 6.86D-05 Max= 1.13D-05 + Root I= 10 Norm= 2.85D-04 Max= 7.26D-05 + New vectors created: 7 + + Right Eigenvector. + + Vector Nr. 95 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 96 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 97 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 98 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 99 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 100 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 101 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 101, NOld= 94, NNew= 7 + Right eigenvalues (eV) at iteration 9 + Root 1 = 8.066946621119 + Root 2 = 9.738679498261 + Root 3 = 13.382805741054 + Root 4 = 13.767223015720 + Root 5 = 16.441100597232 + Root 6 = 16.441100597285 + Root 7 = 17.582344813451 + Root 8 = 17.582344813451 + Root 9 = 19.047859541289 + Root 10 = 19.464564745180 + Norms of the Right Residuals + Root I= 1 Norm= 8.91D-07 Max= 1.56D-07 + Root I= 2 Norm= 3.03D-06 Max= 5.65D-07 + Root I= 3 Norm= 1.72D-06 Max= 2.88D-07 + Root I= 4 Norm= 4.03D-06 Max= 7.83D-07 + Root I= 5 Norm= 4.23D-06 Max= 5.10D-07 + Root I= 6 Norm= 4.24D-06 Max= 5.39D-07 + Root I= 7 Norm= 4.76D-07 Max= 7.34D-08 + Root I= 8 Norm= 4.79D-07 Max= 6.88D-08 + Root I= 9 Norm= 9.69D-06 Max= 1.38D-06 + Root I= 10 Norm= 5.02D-05 Max= 9.16D-06 + New vectors created: 6 + + Right Eigenvector. + + Vector Nr. 102 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 103 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 104 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 105 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 106 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 107 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 107, NOld= 101, NNew= 6 + Right eigenvalues (eV) at iteration 10 + Root 1 = 8.066946622936 + Root 2 = 9.738679481756 + Root 3 = 13.382805885472 + Root 4 = 13.767222993638 + Root 5 = 16.441101585292 + Root 6 = 16.441101585292 + Root 7 = 17.582344786896 + Root 8 = 17.582344789491 + Root 9 = 19.047859145386 + Root 10 = 19.464563180919 + Norms of the Right Residuals + Root I= 1 Norm= 8.98D-07 Max= 1.57D-07 + Root I= 2 Norm= 3.02D-06 Max= 5.75D-07 + Root I= 3 Norm= 8.41D-07 Max= 1.54D-07 + Root I= 4 Norm= 4.01D-06 Max= 7.69D-07 + Root I= 5 Norm= 9.70D-07 Max= 1.28D-07 + Root I= 6 Norm= 9.14D-07 Max= 1.22D-07 + Root I= 7 Norm= 1.31D-07 Max= 2.26D-08 + Root I= 8 Norm= 2.12D-07 Max= 3.14D-08 + Root I= 9 Norm= 1.50D-06 Max= 3.28D-07 + Root I= 10 Norm= 8.25D-06 Max= 1.34D-06 + New vectors created: 4 + + Right Eigenvector. + + Vector Nr. 108 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 109 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 110 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 111 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 111, NOld= 107, NNew= 4 + Right eigenvalues (eV) at iteration 11 + Root 1 = 8.066946622936 + Root 2 = 9.738679481756 + Root 3 = 13.382805885472 + Root 4 = 13.767222993638 + Root 5 = 16.441101722526 + Root 6 = 16.441101723874 + Root 7 = 17.582344785373 + Root 8 = 17.582344787114 + Root 9 = 19.047859145386 + Root 10 = 19.464563180919 + Norms of the Right Residuals + Root I= 1 Norm= 8.98D-07 Max= 1.57D-07 + Root I= 2 Norm= 3.02D-06 Max= 5.75D-07 + Root I= 3 Norm= 8.41D-07 Max= 1.54D-07 + Root I= 4 Norm= 4.01D-06 Max= 7.69D-07 + Root I= 5 Norm= 2.47D-07 Max= 4.22D-08 + Root I= 6 Norm= 1.78D-07 Max= 2.53D-08 + Root I= 7 Norm= 1.26D-07 Max= 2.38D-08 + Root I= 8 Norm= 1.72D-07 Max= 2.43D-08 + Root I= 9 Norm= 1.50D-06 Max= 3.28D-07 + Root I= 10 Norm= 8.25D-06 Max= 1.34D-06 + New vectors created: 3 + + Right Eigenvector. + + Vector Nr. 112 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 113 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 114 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 114, NOld= 111, NNew= 3 + Right eigenvalues (eV) at iteration 12 + Root 1 = 8.066946622936 + Root 2 = 9.738679481756 + Root 3 = 13.382805885472 + Root 4 = 13.767222993639 + Root 5 = 16.441101731310 + Root 6 = 16.441101733181 + Root 7 = 17.582344785386 + Root 8 = 17.582344786391 + Root 9 = 19.047859145386 + Root 10 = 19.464563180919 + Norms of the Right Residuals + Root I= 1 Norm= 8.98D-07 Max= 1.57D-07 + Root I= 2 Norm= 3.02D-06 Max= 5.75D-07 + Root I= 3 Norm= 8.41D-07 Max= 1.54D-07 + Root I= 4 Norm= 4.01D-06 Max= 7.69D-07 + Root I= 5 Norm= 1.87D-07 Max= 3.17D-08 + Root I= 6 Norm= 1.41D-07 Max= 2.36D-08 + Root I= 7 Norm= 1.29D-07 Max= 2.46D-08 + Root I= 8 Norm= 1.68D-07 Max= 2.32D-08 + Root I= 9 Norm= 1.50D-06 Max= 3.28D-07 + Root I= 10 Norm= 8.25D-06 Max= 1.34D-06 + New vectors created: 3 + + Right Eigenvector. + + Vector Nr. 115 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 116 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 117 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 117, NOld= 114, NNew= 3 + Right eigenvalues (eV) at iteration 13 + Root 1 = 8.066946622936 + Root 2 = 9.738679481756 + Root 3 = 13.382805885472 + Root 4 = 13.767222993638 + Root 5 = 16.441101732726 + Root 6 = 16.441101733746 + Root 7 = 17.582344785455 + Root 8 = 17.582344786057 + Root 9 = 19.047859145386 + Root 10 = 19.464563180919 + Norms of the Right Residuals + Root I= 1 Norm= 8.98D-07 Max= 1.57D-07 + Root I= 2 Norm= 3.02D-06 Max= 5.75D-07 + Root I= 3 Norm= 8.41D-07 Max= 1.54D-07 + Root I= 4 Norm= 4.01D-06 Max= 7.69D-07 + Root I= 5 Norm= 1.65D-07 Max= 2.76D-08 + Root I= 6 Norm= 1.40D-07 Max= 2.57D-08 + Root I= 7 Norm= 1.42D-07 Max= 2.85D-08 + Root I= 8 Norm= 1.77D-07 Max= 2.53D-08 + Root I= 9 Norm= 1.50D-06 Max= 3.28D-07 + Root I= 10 Norm= 8.25D-06 Max= 1.34D-06 + New vectors created: 4 + + Right Eigenvector. + + Vector Nr. 118 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 119 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 120 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 121 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 121, NOld= 117, NNew= 4 + Right eigenvalues (eV) at iteration 14 + Root 1 = 8.066946622936 + Root 2 = 9.738679481756 + Root 3 = 13.382805885472 + Root 4 = 13.767222993638 + Root 5 = 16.441101732166 + Root 6 = 16.441101733807 + Root 7 = 17.582344785173 + Root 8 = 17.582344786064 + Root 9 = 19.047859145386 + Root 10 = 19.464563180919 + Norms of the Right Residuals + Root I= 1 Norm= 8.98D-07 Max= 1.57D-07 + Root I= 2 Norm= 3.02D-06 Max= 5.75D-07 + Root I= 3 Norm= 8.41D-07 Max= 1.54D-07 + Root I= 4 Norm= 4.01D-06 Max= 7.69D-07 + Root I= 5 Norm= 1.57D-07 Max= 2.69D-08 + Root I= 6 Norm= 1.32D-07 Max= 2.37D-08 + Root I= 7 Norm= 1.30D-07 Max= 2.77D-08 + Root I= 8 Norm= 1.66D-07 Max= 2.48D-08 + Root I= 9 Norm= 1.50D-06 Max= 3.28D-07 + Root I= 10 Norm= 8.25D-06 Max= 1.34D-06 + New vectors created: 1 + + Right Eigenvector. + + Vector Nr. 122 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 122, NOld= 121, NNew= 1 + Right eigenvalues (eV) at iteration 15 + Root 1 = 8.066946622936 + Root 2 = 9.738679481756 + Root 3 = 13.382805885472 + Root 4 = 13.767222993638 + Root 5 = 16.441101732166 + Root 6 = 16.441101733807 + Root 7 = 17.582344785181 + Root 8 = 17.582344786010 + Root 9 = 19.047859145386 + Root 10 = 19.464563180919 + Norms of the Right Residuals + Root I= 1 Norm= 8.98D-07 Max= 1.57D-07 + Root I= 2 Norm= 3.02D-06 Max= 5.75D-07 + Root I= 3 Norm= 8.41D-07 Max= 1.54D-07 + Root I= 4 Norm= 4.01D-06 Max= 7.69D-07 + Root I= 5 Norm= 1.57D-07 Max= 2.69D-08 + Root I= 6 Norm= 1.32D-07 Max= 2.37D-08 + Root I= 7 Norm= 1.31D-07 Max= 2.81D-08 + Root I= 8 Norm= 1.66D-07 Max= 2.48D-08 + Root I= 9 Norm= 1.50D-06 Max= 3.28D-07 + Root I= 10 Norm= 8.25D-06 Max= 1.34D-06 + New vectors created: 0 + Final Eigenvalues for Irrep 1: + Root Hartree eV nm + 1 0.296454846409 8.066946622936 153.694072041450 + 2 0.357889901215 9.738679481756 127.311087477790 + 3 0.491809088214 13.382805885472 92.644389078818 + 4 0.505936157611 13.767222993638 90.057513849591 + 5 0.604199397446 16.441101732166 75.411118769147 + 6 0.604199397506 16.441101733807 75.411118761618 + 7 0.646139309758 17.582344785181 70.516298626164 + 8 0.646139309789 17.582344786010 70.516298622838 + 9 0.699995973856 19.047859145386 65.090877980392 + 10 0.715309566052 19.464563180919 63.697390169813 + + ============================================== + + EOM-CCSD transition properties + + ============================================== + + Excitation energies and oscillator strengths: + + ---------------------------------------------- + Excited State 1: Singlet-A 8.0669 eV 153.69 nm f=? + Right Eigenvector + Alpha Singles Amplitudes + I SymI A SymA Value + 1 1 2 1 0.685082 + Beta Singles Amplitudes + I SymI A SymA Value + 1 1 2 1 0.685082 + Alpha-Beta Doubles Amplitudes + I SymI J SymJ A SymA B SymB Value + 1 1 1 1 2 1 7 1 -0.138169 + 1 1 1 1 7 1 2 1 -0.138169 + + ---------------------------------------------- + Excited State 2: Singlet-A 9.7387 eV 127.31 nm f=? + Right Eigenvector + Alpha Singles Amplitudes + I SymI A SymA Value + 1 1 3 1 0.189069 + 1 1 7 1 0.158405 + Beta Singles Amplitudes + I SymI A SymA Value + 1 1 3 1 0.189069 + 1 1 7 1 0.158405 + Alpha-Beta Doubles Amplitudes + I SymI J SymJ A SymA B SymB Value + 1 1 1 1 2 1 2 1 -0.889839 + 1 1 1 1 2 1 4 1 -0.180368 + 1 1 1 1 4 1 2 1 -0.180368 + + ---------------------------------------------- + Excited State 3: Singlet-A 13.3828 eV 92.64 nm f=? + Right Eigenvector + Alpha Singles Amplitudes + I SymI A SymA Value + 1 1 3 1 0.622341 + Beta Singles Amplitudes + I SymI A SymA Value + 1 1 3 1 0.622341 + Alpha-Beta Doubles Amplitudes + I SymI J SymJ A SymA B SymB Value + 1 1 1 1 2 1 2 1 0.336640 + 1 1 1 1 2 1 4 1 -0.175177 + 1 1 1 1 4 1 2 1 -0.175177 + 1 1 1 1 4 1 4 1 -0.157699 + + ---------------------------------------------- + Excited State 4: Singlet-A 13.7672 eV 90.06 nm f=? + Right Eigenvector + Alpha Singles Amplitudes + I SymI A SymA Value + 1 1 4 1 -0.577216 + Beta Singles Amplitudes + I SymI A SymA Value + 1 1 4 1 -0.577216 + Alpha-Beta Doubles Amplitudes + I SymI J SymJ A SymA B SymB Value + 1 1 1 1 2 1 3 1 0.383830 + 1 1 1 1 3 1 2 1 0.383830 + + ---------------------------------------------- + Excited State 5: Singlet-A 16.4411 eV 75.41 nm f=? + Right Eigenvector + Alpha Singles Amplitudes + I SymI A SymA Value + 1 1 5 1 0.305583 + 1 1 6 1 -0.594482 + Beta Singles Amplitudes + I SymI A SymA Value + 1 1 5 1 0.305583 + 1 1 6 1 -0.594482 + Alpha-Beta Doubles Amplitudes + I SymI J SymJ A SymA B SymB Value + 1 1 1 1 2 1 9 1 0.187220 + 1 1 1 1 9 1 2 1 0.187220 + + ---------------------------------------------- + Excited State 6: Singlet-A 16.4411 eV 75.41 nm f=? + Right Eigenvector + Alpha Singles Amplitudes + I SymI A SymA Value + 1 1 5 1 -0.628558 + 1 1 6 1 -0.227387 + Beta Singles Amplitudes + I SymI A SymA Value + 1 1 5 1 -0.628558 + 1 1 6 1 -0.227387 + Alpha-Beta Doubles Amplitudes + I SymI J SymJ A SymA B SymB Value + 1 1 1 1 2 1 8 1 0.197343 + 1 1 1 1 8 1 2 1 0.197343 + + ---------------------------------------------- + Excited State 7: Singlet-A 17.5823 eV 70.52 nm f=? + Right Eigenvector + Alpha Singles Amplitudes + I SymI A SymA Value + 1 1 9 1 -0.454641 + Beta Singles Amplitudes + I SymI A SymA Value + 1 1 9 1 -0.454641 + Alpha-Beta Doubles Amplitudes + I SymI J SymJ A SymA B SymB Value + 1 1 1 1 2 1 6 1 0.519110 + 1 1 1 1 4 1 6 1 0.137619 + 1 1 1 1 6 1 2 1 0.519110 + 1 1 1 1 6 1 4 1 0.137619 + + ---------------------------------------------- + Excited State 8: Singlet-A 17.5823 eV 70.52 nm f=? + Right Eigenvector + Alpha Singles Amplitudes + I SymI A SymA Value + 1 1 8 1 0.401535 + 1 1 9 1 -0.214014 + Beta Singles Amplitudes + I SymI A SymA Value + 1 1 8 1 0.401535 + 1 1 9 1 -0.214014 + Alpha-Beta Doubles Amplitudes + I SymI J SymJ A SymA B SymB Value + 1 1 1 1 2 1 5 1 -0.463072 + 1 1 1 1 2 1 6 1 0.234828 + 1 1 1 1 4 1 5 1 -0.122763 + 1 1 1 1 5 1 2 1 -0.463072 + 1 1 1 1 5 1 4 1 -0.122763 + 1 1 1 1 6 1 2 1 0.234828 + + ---------------------------------------------- + Excited State 9: Singlet-A 19.0479 eV 65.09 nm f=? + Right Eigenvector + Alpha Singles Amplitudes + I SymI A SymA Value + 1 1 4 1 0.379160 + Beta Singles Amplitudes + I SymI A SymA Value + 1 1 4 1 0.379160 + Alpha-Beta Doubles Amplitudes + I SymI J SymJ A SymA B SymB Value + 1 1 1 1 2 1 3 1 0.531125 + 1 1 1 1 2 1 7 1 -0.129547 + 1 1 1 1 3 1 2 1 0.531125 + 1 1 1 1 3 1 4 1 0.177728 + 1 1 1 1 4 1 3 1 0.177728 + 1 1 1 1 4 1 7 1 -0.108000 + 1 1 1 1 7 1 2 1 -0.129547 + 1 1 1 1 7 1 4 1 -0.108000 + + ---------------------------------------------- + Excited State 10: Singlet-A 19.4646 eV 63.70 nm f=? + Right Eigenvector + Alpha Singles Amplitudes + I SymI A SymA Value + 1 1 3 1 -0.123203 + 1 1 7 1 0.571947 + Beta Singles Amplitudes + I SymI A SymA Value + 1 1 3 1 -0.123203 + 1 1 7 1 0.571947 + Alpha-Beta Doubles Amplitudes + I SymI J SymJ A SymA B SymB Value + 1 1 1 1 2 1 2 1 0.261712 + 1 1 1 1 2 1 4 1 -0.279001 + 1 1 1 1 2 1 10 1 -0.107670 + 1 1 1 1 4 1 2 1 -0.279001 + 1 1 1 1 4 1 4 1 -0.209906 + 1 1 1 1 10 1 2 1 -0.107670 + Total Energy, E(EOM-CCSD) = -0.320006035319 + SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=2 NState= 10 LETran= 350. + Discarding MO integrals. + Leave Link 913 at Fri Dec 4 12:42:14 2020, MaxMem= 33554432 cpu: 8.3 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l108.exe) + Variable Step Value + -------- ---- ----------- + 1 27 3.495993 + Leave Link 108 at Fri Dec 4 12:42:14 2020, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe) + --------------------------------------------------------------------------------------------------- + Z-MATRIX (ANGSTROMS AND DEGREES) + CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J + --------------------------------------------------------------------------------------------------- + 1 1 H + 2 2 H 1 1.850000( 1) + --------------------------------------------------------------------------------------------------- + Z-Matrix orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 0.000000 0.000000 1.850000 + --------------------------------------------------------------------- + Symmetry turned off by external request. + Stoichiometry H2 + Framework group D*H[C*(H.H)] + Deg. of freedom 1 + Full point group D*H NOp 8 + Rotational constants (GHZ): 0.0000000 293.0343902 293.0343902 + Leave Link 202 at Fri Dec 4 12:42:14 2020, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) + Standard basis: CC-pVQZ (6D, 10F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + 70 basis functions, 74 primitive gaussians, 70 cartesian basis functions + 1 alpha electrons 1 beta electrons + nuclear repulsion energy 0.2860417344 Hartrees. + IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 + IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 + NAtoms= 2 NActive= 2 NUniq= 2 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 1 integral format. + Two-electron integral symmetry is turned off. + Leave Link 301 at Fri Dec 4 12:42:14 2020, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + NBasis= 70 RedAO= T EigKep= 1.37D-03 NBF= 70 + NBsUse= 70 1.00D-06 EigRej= -1.00D+00 NBFU= 70 + Leave Link 302 at Fri Dec 4 12:42:14 2020, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l308.exe) + Leave Link 308 at Fri Dec 4 12:42:14 2020, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Fri Dec 4 12:42:14 2020, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) + Initial guess from the checkpoint file: "./Gau-33080.chk" + B after Tr= 0.000000 0.000000 0.047243 + Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. + Guess basis will be translated and rotated to current coordinates. + JPrj=2 DoOrth=T DoCkMO=T. + Generating alternative initial guess. + ExpMin= 8.99D-02 ExpMax= 8.26D+01 ExpMxC= 8.26D+01 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 + Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Harris En= -1.02746212819713 + Leave Link 401 at Fri Dec 4 12:42:15 2020, MaxMem= 33554432 cpu: 0.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe) + Closed shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + Two-electron integral symmetry not used. + Keep R1 ints in memory in canonical form, NReq=5071877. + IVT= 34094 IEndB= 34094 NGot= 33554432 MDV= 30431484 + LenX= 30431484 LenY= 30426143 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 2485 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + + Cycle 1 Pass 1 IDiag 1: + E=-0.946891736763273 + DIIS: error= 1.77D-03 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin=-0.946891736763273 IErMin= 1 ErrMin= 1.77D-03 + ErrMax= 1.77D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.83D-05 BMatP= 1.83D-05 + IDIUse=3 WtCom= 9.82D-01 WtEn= 1.77D-02 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 1.817 Goal= None Shift= 0.000 + GapD= 1.817 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. + RMSDP=6.60D-05 MaxDP=1.55D-03 OVMax= 3.85D-03 + + Cycle 2 Pass 1 IDiag 1: + E=-0.946923358712197 Delta-E= -0.000031621949 Rises=F Damp=F + DIIS: error= 2.76D-04 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin=-0.946923358712197 IErMin= 2 ErrMin= 2.76D-04 + ErrMax= 2.76D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.76D-07 BMatP= 1.83D-05 + IDIUse=3 WtCom= 9.97D-01 WtEn= 2.76D-03 + Coeff-Com: -0.150D+00 0.115D+01 + Coeff-En: 0.000D+00 0.100D+01 + Coeff: -0.150D+00 0.115D+01 + Gap= 0.377 Goal= None Shift= 0.000 + RMSDP=2.33D-05 MaxDP=5.28D-04 DE=-3.16D-05 OVMax= 1.01D-03 + + Cycle 3 Pass 1 IDiag 1: + E=-0.946924819154254 Delta-E= -0.000001460442 Rises=F Damp=F + DIIS: error= 2.52D-05 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin=-0.946924819154254 IErMin= 3 ErrMin= 2.52D-05 + ErrMax= 2.52D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.70D-09 BMatP= 4.76D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.264D-01-0.252D+00 0.123D+01 + Coeff: 0.264D-01-0.252D+00 0.123D+01 + Gap= 0.377 Goal= None Shift= 0.000 + RMSDP=5.15D-06 MaxDP=1.32D-04 DE=-1.46D-06 OVMax= 1.54D-04 + + Cycle 4 Pass 1 IDiag 1: + E=-0.946924846481857 Delta-E= -0.000000027328 Rises=F Damp=F + DIIS: error= 1.74D-06 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin=-0.946924846481857 IErMin= 4 ErrMin= 1.74D-06 + ErrMax= 1.74D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.90D-11 BMatP= 7.70D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.317D-02 0.337D-01-0.212D+00 0.118D+01 + Coeff: -0.317D-02 0.337D-01-0.212D+00 0.118D+01 + Gap= 0.377 Goal= None Shift= 0.000 + RMSDP=5.13D-07 MaxDP=1.38D-05 DE=-2.73D-08 OVMax= 1.04D-05 + + Cycle 5 Pass 1 IDiag 1: + E=-0.946924846616703 Delta-E= -0.000000000135 Rises=F Damp=F + DIIS: error= 8.15D-08 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin=-0.946924846616703 IErMin= 5 ErrMin= 8.15D-08 + ErrMax= 8.15D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.04D-14 BMatP= 4.90D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.286D-03-0.316D-02 0.208D-01-0.139D+00 0.112D+01 + Coeff: 0.286D-03-0.316D-02 0.208D-01-0.139D+00 0.112D+01 + Gap= 0.377 Goal= None Shift= 0.000 + RMSDP=1.78D-08 MaxDP=4.35D-07 DE=-1.35D-10 OVMax= 3.05D-07 + + Cycle 6 Pass 1 IDiag 1: + E=-0.946924846616857 Delta-E= 0.000000000000 Rises=F Damp=F + DIIS: error= 6.34D-09 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin=-0.946924846616857 IErMin= 6 ErrMin= 6.34D-09 + ErrMax= 6.34D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.03D-16 BMatP= 7.04D-14 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.336D-04 0.374D-03-0.249D-02 0.177D-01-0.174D+00 0.116D+01 + Coeff: -0.336D-04 0.374D-03-0.249D-02 0.177D-01-0.174D+00 0.116D+01 + Gap= 0.377 Goal= None Shift= 0.000 + RMSDP=1.10D-09 MaxDP=1.40D-08 DE=-1.54D-13 OVMax= 2.58D-08 + + SCF Done: E(RHF) = -0.946924846617 A.U. after 6 cycles + NFock= 6 Conv=0.11D-08 -V/T= 2.3970 + KE= 6.778362031505D-01 PE=-2.340125522656D+00 EE= 4.293227385155D-01 + Leave Link 502 at Fri Dec 4 12:42:15 2020, MaxMem= 33554432 cpu: 0.3 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) + Range of M.O.s used for correlation: 1 70 + NBasis= 70 NAE= 1 NBE= 1 NFC= 0 NFV= 0 + NROrb= 70 NOA= 1 NOB= 1 NVA= 69 NVB= 69 + + **** Warning!!: The largest alpha MO coefficient is 0.12503514D+02 + + Leave Link 801 at Fri Dec 4 12:42:15 2020, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l914.exe) + RHF ground state + Change in basis so generating new CIS guesses. + MDV= 33554432 DFT=F DoStab=F Mixed=F DoRPA=F DoScal=F NonHer=F + Keep R1, R2, and R3 ints in memory in canonical form, NReq=11207707. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 2485 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Making orbital integer symmetry assigments: + 40 initial guesses have been made. + Convergence on wavefunction: 0.001000000000000 + Davidson Disk Diagonalization: ConvIn= 1.00D-03 SkipCon=T Conv= 1.00D-03. + Max sub-space: 200 roots to seek: 40 dimension of matrix: 138 + Iteration 1 Dimension 40 NMult 0 NNew 40 + CISAX will form 40 AO SS matrices at one time. + NMat= 40 NSing= 40 JSym2X= 0. + New state 4 was old state 5 + New state 5 was old state 4 + Excitation Energies [eV] at current iteration: + Root 1 : 6.964662875418490 + Root 2 : 12.459252941559190 + Root 3 : 13.862304781142530 + Root 4 : 15.797162828311360 + Root 5 : 15.797162828311420 + Root 6 : 17.846095847925030 + Root 7 : 19.792830622113530 + Root 8 : 19.792830622113750 + Root 9 : 26.733641466137130 + Root 10 : 34.557142291053270 + Root 11 : 35.771365720702920 + Root 12 : 45.478251159365660 + Root 13 : 51.454007509544200 + Root 14 : 51.454007509544250 + Root 15 : 52.321606514661770 + Root 16 : 52.321606514661780 + Root 17 : 53.097932123579940 + Root 18 : 53.097932123580040 + Root 19 : 56.280097669076560 + Root 20 : 56.280097669076920 + Root 21 : 58.042768357760340 + Root 22 : 58.881723982035300 + Root 23 : 58.881723982035350 + Root 24 : 62.325181554021380 + Root 25 : 66.891552305800470 + Root 26 : 66.891552305800640 + Root 27 : 83.300024615880130 + Root 28 : 83.805139594838560 + Root 29 : 86.741720377207460 + Root 30 : 119.449399687378700 + Root 31 : 119.449399687379900 + Root 32 : 121.326539985417300 + Root 33 : 122.979420449012500 + Root 34 : 122.979420449015900 + Root 35 : 128.498100475486400 + Root 36 : 160.195891624576700 + Root 37 : 160.195891624576900 + Root 38 : 161.967797777453100 + Root 39 : 162.791884183751900 + Root 40 : 162.791884183752000 + Iteration 2 Dimension 63 NMult 40 NNew 23 + CISAX will form 23 AO SS matrices at one time. + NMat= 23 NSing= 23 JSym2X= 0. + Root 1 has converged. + Root 2 has converged. + Root 3 has converged. + New state 4 was old state 5 + Root 4 not converged, maximum delta is 0.070757093974673 + New state 5 was old state 4 + Root 5 not converged, maximum delta is 0.070757093974673 + Root 6 has converged. + Root 7 not converged, maximum delta is 0.452187251638593 + Root 8 not converged, maximum delta is 0.452187251638593 + Root 9 has converged. + Root 10 has converged. + Excitation Energies [eV] at current iteration: + Root 1 : 6.964620194015315 Change is -0.000042681403176 + Root 2 : 12.459217686995000 Change is -0.000035254564195 + Root 3 : 13.862234609669660 Change is -0.000070171472864 + Root 4 : 15.797152759305550 Change is -0.000010069005868 + Root 5 : 15.797152759305640 Change is -0.000010069005723 + Root 6 : 17.846077141869280 Change is -0.000018706055747 + Root 7 : 19.792818943158060 Change is -0.000011678955464 + Root 8 : 19.792818943158320 Change is -0.000011678955428 + Root 9 : 26.733605580914340 Change is -0.000035885222795 + Root 10 : 34.557010462335260 Change is -0.000131828718017 + Root 11 : 35.771259806013000 Change is -0.000105914689927 + Root 12 : 45.478144339545290 Change is -0.000106819820367 + Root 13 : 51.453914015953630 Change is -0.000093493590573 + Root 14 : 51.453914015953710 Change is -0.000093493590548 + Root 15 : 52.321497331474410 Change is -0.000109183187370 + Root 16 : 52.321497331474520 Change is -0.000109183187249 + Root 17 : 53.097837686283480 Change is -0.000094437296566 + Root 18 : 53.097837686283600 Change is -0.000094437296343 + Root 19 : 56.279965299279340 Change is -0.000132369797228 + Root 20 : 56.279965299279520 Change is -0.000132369797397 + Root 21 : 58.042669005788000 Change is -0.000099351972341 + Root 22 : 58.881522988954010 Change is -0.000200993081342 + Root 23 : 58.881522988954050 Change is -0.000200993081246 + Root 24 : 62.325072719258780 Change is -0.000108834762610 + Root 25 : 66.891326056041810 Change is -0.000226249758680 + Root 26 : 66.891326056042080 Change is -0.000226249758572 + Root 27 : 83.299335705200780 Change is -0.000688910679368 + Root 28 : 83.804808259655420 Change is -0.000331335183150 + Root 29 : 86.741032486146480 Change is -0.000687891060973 + Root 30 : 119.448893263053300 Change is -0.000506424325472 + Root 31 : 119.448893263054400 Change is -0.000506424325521 + Root 32 : 121.326022578021400 Change is -0.000517407395842 + Root 33 : 122.978906854785800 Change is -0.000513594226772 + Root 34 : 122.978906854789300 Change is -0.000513594226627 + Root 35 : 128.497653306671500 Change is -0.000447168814869 + Root 36 : 160.195884370834700 Change is -0.000007253742193 + Root 37 : 160.195884370834800 Change is -0.000007253741903 + Root 38 : 161.967735002107400 Change is -0.000062775345643 + Root 39 : 162.791881332983200 Change is -0.000002850768734 + Root 40 : 162.791881332983300 Change is -0.000002850768637 + Convergence achieved on expansion vectors. + *********************************************************************** + Excited states from singles matrix: + *********************************************************************** + + 1PDM for each excited state written to RWF 633 + Ground to excited state transition densities written to RWF 633 + Ground to excited state transition electric dipole moments (Au): + state X Y Z Dip. S. Osc. + 1 0.0000 0.0000 2.5895 6.7057 1.1442 + 2 0.0000 0.0000 0.0000 0.0000 0.0000 + 3 0.0000 0.0000 0.2619 0.0686 0.0233 + 4 0.9262 -1.1546 0.0000 2.1910 0.8480 + 5 1.1546 0.9262 0.0000 2.1910 0.8480 + 6 0.0000 0.0000 0.0000 0.0000 0.0000 + 7 0.0000 0.0000 0.0000 0.0000 0.0000 + 8 0.0000 0.0000 0.0000 0.0000 0.0000 + 9 0.0000 0.0000 0.2873 0.0825 0.0540 + 10 0.0000 0.0000 0.0000 0.0000 0.0000 + Ground to excited state transition velocity dipole moments (Au): + state X Y Z Dip. S. Osc. + 1 0.0000 0.0000 -0.3406 0.1160 0.3022 + 2 0.0000 0.0000 0.0000 0.0000 0.0000 + 3 0.0000 0.0000 0.0395 0.0016 0.0020 + 4 -0.3856 0.4806 0.0000 0.3797 0.4360 + 5 -0.4806 -0.3856 0.0000 0.3797 0.4360 + 6 0.0000 0.0000 0.0000 0.0000 0.0000 + 7 0.0000 0.0000 0.0000 0.0000 0.0000 + 8 0.0000 0.0000 0.0000 0.0000 0.0000 + 9 0.0000 0.0000 -0.2918 0.0852 0.0578 + 10 0.0000 0.0000 0.0000 0.0000 0.0000 + Ground to excited state transition magnetic dipole moments (Au): + state X Y Z + 1 0.0000 0.0000 0.0000 + 2 0.0000 0.0000 0.0000 + 3 0.0000 0.0000 0.0000 + 4 -0.8401 -0.6740 0.0000 + 5 0.6740 -0.8401 0.0000 + 6 0.0000 0.0000 0.0000 + 7 0.7278 -0.2480 0.0000 + 8 0.2480 0.7278 0.0000 + 9 0.0000 0.0000 0.0000 + 10 0.0000 0.0000 0.0000 + Ground to excited state transition velocity quadrupole moments (Au): + state XX YY ZZ XY XZ YZ + 1 0.0000 0.0000 -1.1907 0.0000 0.0000 0.0000 + 2 -0.8942 -0.8942 -0.7432 0.0000 0.0000 0.0000 + 3 0.0000 0.0000 0.1382 0.0000 0.0000 0.0000 + 4 0.0000 0.0000 0.0000 0.0000 -0.6740 0.8401 + 5 0.0000 0.0000 0.0000 0.0000 -0.8401 -0.6740 + 6 -0.2453 -0.2453 2.1458 0.0000 0.0000 0.0000 + 7 0.0000 0.0000 0.0000 0.0000 -0.4558 -1.3374 + 8 0.0000 0.0000 0.0000 0.0000 1.3374 -0.4558 + 9 0.0000 0.0000 -1.0202 0.0000 0.0000 0.0000 + 10 0.1855 0.1855 0.2274 0.0000 0.0000 0.0000 + <0|del|b> * + <0|del|b> * + Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss) + state XX YY ZZ R(velocity) E-M Angle + 1 0.0000 0.0000 0.0000 0.0000 90.00 + 2 0.0000 0.0000 0.0000 0.0000 90.00 + 3 0.0000 0.0000 0.0000 0.0000 90.00 + 4 0.0000 0.0000 0.0000 0.0000 90.00 + 5 0.0000 0.0000 0.0000 0.0000 90.00 + 6 0.0000 0.0000 0.0000 0.0000 90.00 + 7 0.0000 0.0000 0.0000 0.0000 90.00 + 8 0.0000 0.0000 0.0000 0.0000 90.00 + 9 0.0000 0.0000 0.0000 0.0000 90.00 + 10 0.0000 0.0000 0.0000 0.0000 90.00 + 1/2[<0|r|b>* + (<0|rxdel|b>*)*] + Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss) + state XX YY ZZ R(length) + 1 0.0000 0.0000 0.0000 0.0000 + 2 0.0000 0.0000 0.0000 0.0000 + 3 0.0000 0.0000 0.0000 0.0000 + 4 550.2865 -550.2865 0.0000 0.0000 + 5 -550.2865 550.2865 0.0000 0.0000 + 6 0.0000 0.0000 0.0000 0.0000 + 7 0.0000 0.0000 0.0000 0.0000 + 8 0.0000 0.0000 0.0000 0.0000 + 9 0.0000 0.0000 0.0000 0.0000 + 10 0.0000 0.0000 0.0000 0.0000 + 1/2[<0|del|b>* + (<0|r|b>*)*] (Au) + state X Y Z Dip. S. Osc.(frdel) + 1 0.0000 0.0000 -0.8820 0.8820 0.5880 + 2 0.0000 0.0000 0.0000 0.0000 0.0000 + 3 0.0000 0.0000 0.0103 -0.0103 -0.0069 + 4 -0.3571 -0.5549 0.0000 0.9121 0.6080 + 5 -0.5549 -0.3571 0.0000 0.9121 0.6080 + 6 0.0000 0.0000 0.0000 0.0000 0.0000 + 7 0.0000 0.0000 0.0000 0.0000 0.0000 + 8 0.0000 0.0000 0.0000 0.0000 0.0000 + 9 0.0000 0.0000 -0.0838 0.0838 0.0559 + 10 0.0000 0.0000 0.0000 0.0000 0.0000 + + Excitation energies and oscillator strengths: + + Excited state symmetry could not be determined. + Excited State 1: Singlet-?Sym 6.9646 eV 178.02 nm f=1.1442 =0.000 + 1 -> 2 0.70259 + + Excited state symmetry could not be determined. + Excited State 2: Singlet-?Sym 12.4592 eV 99.51 nm f=0.0000 =0.000 + 1 -> 3 0.70681 + + Excited state symmetry could not be determined. + Excited State 3: Singlet-?Sym 13.8622 eV 89.44 nm f=0.0233 =0.000 + 1 -> 4 0.70244 + + Excited state symmetry could not be determined. + Excited State 4: Singlet-?Sym 15.7972 eV 78.49 nm f=0.8480 =0.000 + 1 -> 6 0.70211 + + Excited state symmetry could not be determined. + Excited State 5: Singlet-?Sym 15.7972 eV 78.49 nm f=0.8480 =0.000 + 1 -> 5 0.70211 + + Excited state symmetry could not be determined. + Excited State 6: Singlet-?Sym 17.8461 eV 69.47 nm f=0.0000 =0.000 + 1 -> 7 0.70631 + + Excited state symmetry could not be determined. + Excited State 7: Singlet-?Sym 19.7928 eV 62.64 nm f=0.0000 =0.000 + 1 -> 8 -0.67358 + 1 -> 9 0.21462 + + Excited state symmetry could not be determined. + Excited State 8: Singlet-?Sym 19.7928 eV 62.64 nm f=0.0000 =0.000 + 1 -> 8 0.21462 + 1 -> 9 0.67358 + + Excited state symmetry could not be determined. + Excited State 9: Singlet-?Sym 26.7336 eV 46.38 nm f=0.0540 =0.000 + 1 -> 10 0.70542 + + Excited state symmetry could not be determined. + Excited State 10: Singlet-?Sym 34.5570 eV 35.88 nm f=0.0000 =0.000 + 1 -> 11 0.70625 + This state for optimization and/or second-order correction. + Total Energy, E(CIS) = 0.323021975622 + Copying the excited state density for this state as the 1-particle RhoCI density. + SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 10 LETran= 190. + Leave Link 914 at Fri Dec 4 12:42:16 2020, MaxMem= 33554432 cpu: 0.6 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) + Windowed orbitals will be sorted by symmetry type. + Range of M.O.s used for correlation: 1 70 + NBasis= 70 NAE= 1 NBE= 1 NFC= 0 NFV= 0 + NROrb= 70 NOA= 1 NOB= 1 NVA= 69 NVB= 69 + + **** Warning!!: The largest alpha MO coefficient is 0.12503514D+02 + + Leave Link 801 at Fri Dec 4 12:42:16 2020, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe) + Closed-shell transformation, MDV= 33554432 ITran=4 ISComp=1. + Semi-Direct transformation. + ModeAB= 2 MOrb= 1 LenV= 33275837 + LASXX= 166635 LTotXX= 166635 LenRXX= 166635 + LTotAB= 173881 MaxLAS= 173950 LenRXY= 173950 + NonZer= 333270 LenScr= 917504 LnRSAI= 0 + LnScr1= 0 LExtra= 0 Total= 1258089 + MaxDsk= -1 SrtSym= F ITran= 4 + DoSDTr: NPSUse= 1 + JobTyp=0 Pass 1: I= 1 to 1. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Complete sort for second half transformation. + Second half transformation complete. + Spin components of T(2) and E(2): + alpha-alpha T2 = 0.0000000000D+00 E2= 0.0000000000D+00 + alpha-beta T2 = 0.4495760141D-01 E2= -0.4897095900D-01 + beta-beta T2 = 0.0000000000D+00 E2= 0.0000000000D+00 + ANorm= 0.1022231677D+01 + E2 = -0.4897095900D-01 EUMP2 = -0.99589580561866D+00 + Leave Link 804 at Fri Dec 4 12:42:17 2020, MaxMem= 33554432 cpu: 0.3 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe) + CIDS: MDV= 33554432. + IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0 + Using DD3R+UMP44R for 1st iteration, S=T. + Using DD4RQ for 2nd and later iterations. + Keep R2 and R3 ints in memory in canonical form, NReq=8119048. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 2485 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Coupled Cluster theory with single and double substitutions + =========================================================== + Iterations= 50 Convergence= 0.100D-07 + Iteration Nr. 1 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + MP4(R+Q)= 0.22016169D-02 + Maximum subspace dimension= 5 + Norm of the A-vectors is 1.0350477D-01 conv= 1.00D-06. + RLE energy= -0.0677916196 + E3= -0.15846312D-01 EUMP3= -0.10117421173D+01 + E4(DQ)= -0.83191639D-02 UMP4(DQ)= -0.10200612812D+01 + E4(SDQ)= -0.99077480D-02 UMP4(SDQ)= -0.10216498654D+01 + VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: + DE(Corr)= -0.62566599E-01 E(Corr)= -1.0094914451 + NORM(A)= 0.10568694D+01 + Iteration Nr. 2 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Norm of the A-vectors is 5.2273951D-02 conv= 1.00D-06. + RLE energy= -0.0851511906 + DE(Corr)= -0.75415105E-01 E(CORR)= -1.0223399519 Delta=-1.28D-02 + NORM(A)= 0.11000846D+01 + Iteration Nr. 3 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Norm of the A-vectors is 6.4236894D-03 conv= 1.00D-06. + RLE energy= -0.0836776888 + DE(Corr)= -0.84074493E-01 E(CORR)= -1.0309993401 Delta=-8.66D-03 + NORM(A)= 0.10985324D+01 + Iteration Nr. 4 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Norm of the A-vectors is 2.5818100D-03 conv= 1.00D-06. + RLE energy= -0.0845314401 + DE(Corr)= -0.84043259E-01 E(CORR)= -1.0309681057 Delta= 3.12D-05 + NORM(A)= 0.11010881D+01 + Iteration Nr. 5 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Norm of the A-vectors is 4.1927044D-04 conv= 1.00D-06. + RLE energy= -0.0843897845 + DE(Corr)= -0.84468013E-01 E(CORR)= -1.0313928593 Delta=-4.25D-04 + NORM(A)= 0.11006885D+01 + Iteration Nr. 6 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Norm of the A-vectors is 6.5030595D-05 conv= 1.00D-06. + RLE energy= -0.0844040628 + DE(Corr)= -0.84397381E-01 E(CORR)= -1.0313222273 Delta= 7.06D-05 + NORM(A)= 0.11007359D+01 + Iteration Nr. 7 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Norm of the A-vectors is 9.9055778D-06 conv= 1.00D-06. + RLE energy= -0.0844064894 + DE(Corr)= -0.84405583E-01 E(CORR)= -1.0313304291 Delta=-8.20D-06 + NORM(A)= 0.11007418D+01 + Iteration Nr. 8 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Norm of the A-vectors is 1.8128593D-06 conv= 1.00D-06. + RLE energy= -0.0844060705 + DE(Corr)= -0.84406302E-01 E(CORR)= -1.0313311490 Delta=-7.20D-07 + NORM(A)= 0.11007409D+01 + Iteration Nr. 9 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Norm of the A-vectors is 7.8556054D-07 conv= 1.00D-06. + RLE energy= -0.0844062401 + DE(Corr)= -0.84406155E-01 E(CORR)= -1.0313310017 Delta= 1.47D-07 + NORM(A)= 0.11007414D+01 + Iteration Nr. 10 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Norm of the A-vectors is 9.4637403D-08 conv= 1.00D-06. + RLE energy= -0.0844062336 + DE(Corr)= -0.84406233E-01 E(CORR)= -1.0313310797 Delta=-7.80D-08 + NORM(A)= 0.11007414D+01 + Iteration Nr. 11 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Norm of the A-vectors is 1.7515780D-08 conv= 1.00D-06. + RLE energy= -0.0844062329 + DE(Corr)= -0.84406233E-01 E(CORR)= -1.0313310797 Delta=-4.55D-11 + NORM(A)= 0.11007414D+01 + CI/CC converged in 11 iterations to DelEn=-4.55D-11 Conv= 1.00D-08 ErrA1= 1.75D-08 Conv= 1.00D-06 + Dominant configurations: + *********************** + Spin Case I J A B Value + ABAB 1 1 2 2 -0.396241D+00 + ABAB 1 1 2 4 -0.131420D+00 + ABAB 1 1 4 2 -0.131420D+00 + Largest amplitude= 3.96D-01 + + Z-AMPLITUDE ITERATIONS + + + ====================================== + + EOM-CCSD + + ====================================== + + Processing Closed Shell Singlets + + ***************************************************** + Starting Irrep 1 + Dimension of the space: + Singles AA= 69, Singles BB= 69, Doubles AA= 0, + Doubles AB= 4761, Doubles BB= 0, Total= 4830 + EnOnly = T DoTwo = F, DoSame = F, DoRgt = T, DoLft = F, DoTrip = F, + MSek = 10, InMSek = 10, MConv = 10, MaxMI = 200, Conv = 1.00D-05 + + Right Eigenvector. + + Vector Nr. 1 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 2 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 3 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 4 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 5 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 6 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 7 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 8 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 9 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 10 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 10, NOld= 0, NNew= 10 + Right eigenvalues (eV) at iteration 1 + Root 1 = 9.355808024885 + Root 2 = 14.589750938243 + Root 3 = 16.237471379579 + Root 4 = 17.965414586822 + Root 5 = 17.965414586822 + Root 6 = 20.101140693292 + Root 7 = 22.023070908665 + Root 8 = 22.023070908665 + Root 9 = 28.997995710871 + Root 10 = 36.871902064747 + Right complex eigenvalues found among the MSek states: 2 + Norms of the Right Residuals + Root I= 1 Norm= 4.43D-01 Max= 1.22D-01 + Root I= 2 Norm= 3.38D-01 Max= 9.87D-02 + Root I= 3 Norm= 4.58D-01 Max= 1.07D-01 + Root I= 4 Norm= 3.67D-01 Max= 1.33D-01 + Root I= 5 Norm= 8.06D-02 Max= 2.23D-02 + Root I= 6 Norm= 3.94D-01 Max= 1.47D-01 + Root I= 7 Norm= 3.79D-01 Max= 1.41D-01 + Root I= 8 Norm= 3.79D-01 Max= 1.37D-01 + Root I= 9 Norm= 3.71D-01 Max= 1.23D-01 + Root I= 10 Norm= 5.22D-01 Max= 1.38D-01 + Root I= 11 Norm= 9.49D-01 Max= 8.15D-01 + Root I= 12 Norm= 9.49D-01 Max= 8.58D-01 + New vectors created: 12 + + Right Eigenvector. + + Vector Nr. 11 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 12 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 13 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 14 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 15 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 16 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 17 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 18 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 19 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 20 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 21 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 22 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 22, NOld= 10, NNew= 12 + Right eigenvalues (eV) at iteration 2 + Root 1 = 8.082601238414 + Root 2 = 10.478308201256 + Root 3 = 13.547470933231 + Root 4 = 14.078119254815 + Root 5 = 16.672316841720 + Root 6 = 16.672316841720 + Root 7 = 17.865205743908 + Root 8 = 17.865205743908 + Root 9 = 20.909389052920 + Root 10 = 21.867935006754 + Right complex eigenvalues found among the MSek states: 2 + Norms of the Right Residuals + Root I= 1 Norm= 1.56D-01 Max= 2.24D-02 + Root I= 2 Norm= 2.94D-01 Max= 5.53D-02 + Root I= 3 Norm= 1.50D-01 Max= 4.20D-02 + Root I= 4 Norm= 1.96D-01 Max= 5.37D-02 + Root I= 5 Norm= 2.06D-01 Max= 3.42D-02 + Root I= 6 Norm= 2.35D-01 Max= 3.18D-02 + Root I= 7 Norm= 1.61D-01 Max= 7.53D-02 + Root I= 8 Norm= 1.61D-01 Max= 7.58D-02 + Root I= 9 Norm= 3.93D-01 Max= 1.15D-01 + Root I= 10 Norm= 2.61D-01 Max= 9.48D-02 + Root I= 11 Norm= 7.31D-01 Max= 3.56D-01 + Root I= 12 Norm= 7.31D-01 Max= 4.04D-01 + New vectors created: 12 + + Right Eigenvector. + + Vector Nr. 23 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 24 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 25 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 26 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 27 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 28 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 29 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 30 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 31 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 32 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 33 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 34 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 34, NOld= 22, NNew= 12 + Right eigenvalues (eV) at iteration 3 + Root 1 = 8.004115227200 + Root 2 = 9.521824912909 + Root 3 = 13.358466564440 + Root 4 = 13.653115680519 + Root 5 = 16.426485415482 + Root 6 = 16.426485415482 + Root 7 = 17.413107625669 + Root 8 = 17.413107625669 + Root 9 = 19.269176714976 + Root 10 = 19.482842111527 + Right complex eigenvalues found among the MSek states: 2 + Norms of the Right Residuals + Root I= 1 Norm= 3.26D-02 Max= 4.82D-03 + Root I= 2 Norm= 7.01D-02 Max= 1.25D-02 + Root I= 3 Norm= 5.80D-02 Max= 1.32D-02 + Root I= 4 Norm= 6.58D-02 Max= 1.40D-02 + Root I= 5 Norm= 5.77D-02 Max= 7.99D-03 + Root I= 6 Norm= 6.73D-02 Max= 8.12D-03 + Root I= 7 Norm= 4.02D-02 Max= 1.14D-02 + Root I= 8 Norm= 4.02D-02 Max= 1.22D-02 + Root I= 9 Norm= 1.75D-01 Max= 3.83D-02 + Root I= 10 Norm= 1.62D-01 Max= 3.70D-02 + Root I= 11 Norm= 6.66D-01 Max= 3.89D-01 + Root I= 12 Norm= 6.66D-01 Max= 3.72D-01 + New vectors created: 12 + + Right Eigenvector. + + Vector Nr. 35 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 36 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 37 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 38 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 39 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 40 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 41 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 42 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 43 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 44 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 45 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 46 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 46, NOld= 34, NNew= 12 + Right eigenvalues (eV) at iteration 4 + Root 1 = 8.002898793264 + Root 2 = 9.486652289830 + Root 3 = 13.348984300271 + Root 4 = 13.630693390955 + Root 5 = 16.418996211065 + Root 6 = 16.418996211065 + Root 7 = 17.395956582177 + Root 8 = 17.395956582177 + Root 9 = 18.932874363571 + Root 10 = 19.276748655199 + Right complex eigenvalues found among the MSek states: 2 + Norms of the Right Residuals + Root I= 1 Norm= 4.47D-03 Max= 7.89D-04 + Root I= 2 Norm= 1.12D-02 Max= 2.69D-03 + Root I= 3 Norm= 1.20D-02 Max= 3.22D-03 + Root I= 4 Norm= 1.37D-02 Max= 2.51D-03 + Root I= 5 Norm= 1.33D-02 Max= 2.33D-03 + Root I= 6 Norm= 1.40D-02 Max= 2.52D-03 + Root I= 7 Norm= 8.29D-03 Max= 2.46D-03 + Root I= 8 Norm= 8.29D-03 Max= 2.58D-03 + Root I= 9 Norm= 4.99D-02 Max= 7.66D-03 + Root I= 10 Norm= 6.87D-02 Max= 1.28D-02 + Root I= 11 Norm= 6.84D-01 Max= 3.90D-01 + Root I= 12 Norm= 6.84D-01 Max= 3.26D-01 + New vectors created: 12 + + Right Eigenvector. + + Vector Nr. 47 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 48 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 49 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 50 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 51 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 52 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 53 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 54 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 55 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 56 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 57 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 58 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 58, NOld= 46, NNew= 12 + Right eigenvalues (eV) at iteration 5 + Root 1 = 8.002575261127 + Root 2 = 9.484869121680 + Root 3 = 13.347171752951 + Root 4 = 13.627083978689 + Root 5 = 16.416892754933 + Root 6 = 16.416892754933 + Root 7 = 17.392796247115 + Root 8 = 17.392796247115 + Root 9 = 18.922362173775 + Root 10 = 19.240333667455 + Right complex eigenvalues found among the MSek states: 2 + Norms of the Right Residuals + Root I= 1 Norm= 5.90D-04 Max= 1.03D-04 + Root I= 2 Norm= 1.64D-03 Max= 4.30D-04 + Root I= 3 Norm= 2.07D-03 Max= 5.24D-04 + Root I= 4 Norm= 2.43D-03 Max= 3.62D-04 + Root I= 5 Norm= 2.74D-03 Max= 3.97D-04 + Root I= 6 Norm= 3.03D-03 Max= 5.29D-04 + Root I= 7 Norm= 1.63D-03 Max= 2.72D-04 + Root I= 8 Norm= 1.63D-03 Max= 2.42D-04 + Root I= 9 Norm= 9.73D-03 Max= 1.90D-03 + Root I= 10 Norm= 1.76D-02 Max= 3.59D-03 + Root I= 11 Norm= 6.65D-01 Max= 3.89D-01 + Root I= 12 Norm= 6.65D-01 Max= 3.78D-01 + New vectors created: 12 + + Right Eigenvector. + + Vector Nr. 59 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 60 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 61 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 62 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 63 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 64 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 65 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 66 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 67 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 68 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 69 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 70 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 70, NOld= 58, NNew= 12 + Right eigenvalues (eV) at iteration 6 + Root 1 = 8.002496078641 + Root 2 = 9.484701829178 + Root 3 = 13.347110353203 + Root 4 = 13.626726432940 + Root 5 = 16.416495582731 + Root 6 = 16.416495582731 + Root 7 = 17.392228121261 + Root 8 = 17.392228121261 + Root 9 = 18.922424060130 + Root 10 = 19.235746394592 + Right complex eigenvalues found among the MSek states: 2 + Norms of the Right Residuals + Root I= 1 Norm= 8.95D-05 Max= 1.55D-05 + Root I= 2 Norm= 2.05D-04 Max= 5.37D-05 + Root I= 3 Norm= 3.07D-04 Max= 5.26D-05 + Root I= 4 Norm= 3.47D-04 Max= 5.53D-05 + Root I= 5 Norm= 5.73D-04 Max= 9.29D-05 + Root I= 6 Norm= 4.00D-04 Max= 6.77D-05 + Root I= 7 Norm= 2.81D-04 Max= 4.09D-05 + Root I= 8 Norm= 2.81D-04 Max= 4.60D-05 + Root I= 9 Norm= 2.31D-03 Max= 4.89D-04 + Root I= 10 Norm= 3.14D-03 Max= 3.74D-04 + Root I= 11 Norm= 6.75D-01 Max= 3.92D-01 + Root I= 12 Norm= 6.75D-01 Max= 3.89D-01 + New vectors created: 12 + + Right Eigenvector. + + Vector Nr. 71 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 72 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 73 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 74 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 75 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 76 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 77 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 78 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 79 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 80 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 81 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 82 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 82, NOld= 70, NNew= 12 + Right eigenvalues (eV) at iteration 7 + Root 1 = 8.002489125163 + Root 2 = 9.484707701645 + Root 3 = 13.347109001010 + Root 4 = 13.626680296542 + Root 5 = 16.416446911193 + Root 6 = 16.416446911193 + Root 7 = 17.392248941690 + Root 8 = 17.392248941690 + Root 9 = 18.922390345405 + Root 10 = 19.235422571802 + Right complex eigenvalues found among the MSek states: 2 + Norms of the Right Residuals + Root I= 1 Norm= 1.11D-05 Max= 1.53D-06 + Root I= 2 Norm= 3.83D-05 Max= 7.25D-06 + Root I= 3 Norm= 6.22D-05 Max= 1.21D-05 + Root I= 4 Norm= 6.07D-05 Max= 7.66D-06 + Root I= 5 Norm= 1.04D-04 Max= 1.23D-05 + Root I= 6 Norm= 8.34D-05 Max= 1.10D-05 + Root I= 7 Norm= 2.88D-05 Max= 5.41D-06 + Root I= 8 Norm= 2.88D-05 Max= 5.45D-06 + Root I= 9 Norm= 5.31D-04 Max= 8.09D-05 + Root I= 10 Norm= 7.84D-04 Max= 1.18D-04 + Root I= 11 Norm= 7.49D-01 Max= 4.36D-01 + Root I= 12 Norm= 7.49D-01 Max= 3.70D-01 + New vectors created: 12 + + Right Eigenvector. + + Vector Nr. 83 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 84 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 85 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 86 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 87 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 88 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 89 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 90 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 91 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 92 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 93 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 94 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 94, NOld= 82, NNew= 12 + Right eigenvalues (eV) at iteration 8 + Root 1 = 8.002488953148 + Root 2 = 9.484709296032 + Root 3 = 13.347105497645 + Root 4 = 13.626677389681 + Root 5 = 16.416454132110 + Root 6 = 16.416454132110 + Root 7 = 17.392245680675 + Root 8 = 17.392245680675 + Root 9 = 18.922397983788 + Root 10 = 19.235365157789 + Norms of the Right Residuals + Root I= 1 Norm= 1.39D-06 Max= 2.05D-07 + Root I= 2 Norm= 5.92D-06 Max= 1.06D-06 + Root I= 3 Norm= 1.29D-05 Max= 2.33D-06 + Root I= 4 Norm= 7.74D-06 Max= 1.29D-06 + Root I= 5 Norm= 1.97D-05 Max= 2.04D-06 + Root I= 6 Norm= 1.99D-05 Max= 2.23D-06 + Root I= 7 Norm= 2.49D-06 Max= 4.83D-07 + Root I= 8 Norm= 2.50D-06 Max= 4.46D-07 + Root I= 9 Norm= 7.56D-05 Max= 1.32D-05 + Root I= 10 Norm= 2.16D-04 Max= 3.64D-05 + New vectors created: 8 + + Right Eigenvector. + + Vector Nr. 95 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 96 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 97 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 98 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 99 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 100 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 101 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 102 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 102, NOld= 94, NNew= 8 + Right eigenvalues (eV) at iteration 9 + Root 1 = 8.002488957429 + Root 2 = 9.484708858943 + Root 3 = 13.347104286296 + Root 4 = 13.626677994824 + Root 5 = 16.416458761428 + Root 6 = 16.416458761428 + Root 7 = 17.392245593740 + Root 8 = 17.392245594363 + Root 9 = 18.922391709552 + Root 10 = 19.235357066507 + Norms of the Right Residuals + Root I= 1 Norm= 8.03D-07 Max= 1.56D-07 + Root I= 2 Norm= 3.58D-06 Max= 6.52D-07 + Root I= 3 Norm= 1.71D-06 Max= 2.92D-07 + Root I= 4 Norm= 8.44D-07 Max= 1.31D-07 + Root I= 5 Norm= 4.15D-06 Max= 6.43D-07 + Root I= 6 Norm= 4.14D-06 Max= 5.00D-07 + Root I= 7 Norm= 3.77D-07 Max= 5.35D-08 + Root I= 8 Norm= 3.54D-07 Max= 4.09D-08 + Root I= 9 Norm= 1.11D-05 Max= 1.60D-06 + Root I= 10 Norm= 4.49D-05 Max= 7.28D-06 + New vectors created: 6 + + Right Eigenvector. + + Vector Nr. 103 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 104 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 105 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 106 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 107 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 108 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 108, NOld= 102, NNew= 6 + Right eigenvalues (eV) at iteration 10 + Root 1 = 8.002488958569 + Root 2 = 9.484708655603 + Root 3 = 13.347103968779 + Root 4 = 13.626678070154 + Root 5 = 16.416459828250 + Root 6 = 16.416459828584 + Root 7 = 17.392245568528 + Root 8 = 17.392245569170 + Root 9 = 18.922390797088 + Root 10 = 19.235355386974 + Norms of the Right Residuals + Root I= 1 Norm= 8.10D-07 Max= 1.58D-07 + Root I= 2 Norm= 3.47D-06 Max= 6.51D-07 + Root I= 3 Norm= 8.08D-07 Max= 1.19D-07 + Root I= 4 Norm= 4.59D-07 Max= 8.11D-08 + Root I= 5 Norm= 1.32D-06 Max= 1.73D-07 + Root I= 6 Norm= 1.32D-06 Max= 1.64D-07 + Root I= 7 Norm= 2.56D-07 Max= 4.38D-08 + Root I= 8 Norm= 2.82D-07 Max= 4.99D-08 + Root I= 9 Norm= 1.55D-06 Max= 3.06D-07 + Root I= 10 Norm= 8.07D-06 Max= 9.86D-07 + New vectors created: 5 + + Right Eigenvector. + + Vector Nr. 109 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 110 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 111 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 112 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 113 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 113, NOld= 108, NNew= 5 + Right eigenvalues (eV) at iteration 11 + Root 1 = 8.002488958569 + Root 2 = 9.484708740057 + Root 3 = 13.347103966694 + Root 4 = 13.626678070154 + Root 5 = 16.416459970755 + Root 6 = 16.416459974972 + Root 7 = 17.392245567079 + Root 8 = 17.392245568032 + Root 9 = 18.922390797088 + Root 10 = 19.235354885891 + Norms of the Right Residuals + Root I= 1 Norm= 8.10D-07 Max= 1.58D-07 + Root I= 2 Norm= 3.50D-06 Max= 6.55D-07 + Root I= 3 Norm= 8.07D-07 Max= 1.17D-07 + Root I= 4 Norm= 4.59D-07 Max= 8.11D-08 + Root I= 5 Norm= 2.85D-07 Max= 4.03D-08 + Root I= 6 Norm= 1.49D-07 Max= 1.92D-08 + Root I= 7 Norm= 1.17D-07 Max= 2.00D-08 + Root I= 8 Norm= 1.66D-07 Max= 2.52D-08 + Root I= 9 Norm= 1.55D-06 Max= 3.06D-07 + Root I= 10 Norm= 1.38D-06 Max= 2.47D-07 + New vectors created: 3 + + Right Eigenvector. + + Vector Nr. 114 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 115 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 116 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 116, NOld= 113, NNew= 3 + Right eigenvalues (eV) at iteration 12 + Root 1 = 8.002488958569 + Root 2 = 9.484708740057 + Root 3 = 13.347103966695 + Root 4 = 13.626678070154 + Root 5 = 16.416459983770 + Root 6 = 16.416459983770 + Root 7 = 17.392245566951 + Root 8 = 17.392245567976 + Root 9 = 18.922390797088 + Root 10 = 19.235354885891 + Norms of the Right Residuals + Root I= 1 Norm= 8.10D-07 Max= 1.58D-07 + Root I= 2 Norm= 3.50D-06 Max= 6.55D-07 + Root I= 3 Norm= 8.07D-07 Max= 1.17D-07 + Root I= 4 Norm= 4.59D-07 Max= 8.11D-08 + Root I= 5 Norm= 1.89D-07 Max= 3.41D-08 + Root I= 6 Norm= 2.00D-07 Max= 2.89D-08 + Root I= 7 Norm= 1.06D-07 Max= 1.83D-08 + Root I= 8 Norm= 1.56D-07 Max= 2.51D-08 + Root I= 9 Norm= 1.55D-06 Max= 3.06D-07 + Root I= 10 Norm= 1.38D-06 Max= 2.47D-07 + New vectors created: 2 + + Right Eigenvector. + + Vector Nr. 117 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 118 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 118, NOld= 116, NNew= 2 + Right eigenvalues (eV) at iteration 13 + Root 1 = 8.002488958569 + Root 2 = 9.484708740057 + Root 3 = 13.347103966694 + Root 4 = 13.626678070154 + Root 5 = 16.416459983638 + Root 6 = 16.416459984920 + Root 7 = 17.392245566951 + Root 8 = 17.392245567976 + Root 9 = 18.922390797088 + Root 10 = 19.235354885891 + Norms of the Right Residuals + Root I= 1 Norm= 8.10D-07 Max= 1.58D-07 + Root I= 2 Norm= 3.50D-06 Max= 6.55D-07 + Root I= 3 Norm= 8.07D-07 Max= 1.17D-07 + Root I= 4 Norm= 4.59D-07 Max= 8.11D-08 + Root I= 5 Norm= 1.16D-07 Max= 1.68D-08 + Root I= 6 Norm= 1.07D-07 Max= 1.74D-08 + Root I= 7 Norm= 1.06D-07 Max= 1.83D-08 + Root I= 8 Norm= 1.56D-07 Max= 2.51D-08 + Root I= 9 Norm= 1.55D-06 Max= 3.06D-07 + Root I= 10 Norm= 1.38D-06 Max= 2.47D-07 + New vectors created: 1 + + Right Eigenvector. + + Vector Nr. 119 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 119, NOld= 118, NNew= 1 + Right eigenvalues (eV) at iteration 14 + Root 1 = 8.002488958569 + Root 2 = 9.484708740057 + Root 3 = 13.347103966694 + Root 4 = 13.626678070154 + Root 5 = 16.416459984625 + Root 6 = 16.416459984801 + Root 7 = 17.392245566951 + Root 8 = 17.392245567976 + Root 9 = 18.922390797088 + Root 10 = 19.235354885891 + Norms of the Right Residuals + Root I= 1 Norm= 8.10D-07 Max= 1.58D-07 + Root I= 2 Norm= 3.50D-06 Max= 6.55D-07 + Root I= 3 Norm= 8.07D-07 Max= 1.17D-07 + Root I= 4 Norm= 4.59D-07 Max= 8.11D-08 + Root I= 5 Norm= 2.06D-07 Max= 3.26D-08 + Root I= 6 Norm= 2.07D-07 Max= 3.36D-08 + Root I= 7 Norm= 1.06D-07 Max= 1.83D-08 + Root I= 8 Norm= 1.56D-07 Max= 2.51D-08 + Root I= 9 Norm= 1.55D-06 Max= 3.06D-07 + Root I= 10 Norm= 1.38D-06 Max= 2.47D-07 + New vectors created: 2 + + Right Eigenvector. + + Vector Nr. 120 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 121 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 121, NOld= 119, NNew= 2 + Right eigenvalues (eV) at iteration 15 + Root 1 = 8.002488958569 + Root 2 = 9.484708740057 + Root 3 = 13.347103966694 + Root 4 = 13.626678070154 + Root 5 = 16.416459984793 + Root 6 = 16.416459985434 + Root 7 = 17.392245566951 + Root 8 = 17.392245567976 + Root 9 = 18.922390797088 + Root 10 = 19.235354885891 + Norms of the Right Residuals + Root I= 1 Norm= 8.10D-07 Max= 1.58D-07 + Root I= 2 Norm= 3.50D-06 Max= 6.55D-07 + Root I= 3 Norm= 8.07D-07 Max= 1.17D-07 + Root I= 4 Norm= 4.59D-07 Max= 8.11D-08 + Root I= 5 Norm= 1.10D-07 Max= 1.91D-08 + Root I= 6 Norm= 1.08D-07 Max= 1.71D-08 + Root I= 7 Norm= 1.06D-07 Max= 1.83D-08 + Root I= 8 Norm= 1.56D-07 Max= 2.51D-08 + Root I= 9 Norm= 1.55D-06 Max= 3.06D-07 + Root I= 10 Norm= 1.38D-06 Max= 2.47D-07 + New vectors created: 0 + Final Eigenvalues for Irrep 1: + Root Hartree eV nm + 1 0.294086070727 8.002488958569 154.932032001414 + 2 0.348556647787 9.484708740057 130.720078960757 + 3 0.490497066784 13.347103966694 92.892201822495 + 4 0.500771226484 13.626678070154 90.986362856517 + 5 0.603293829853 16.416459984793 75.524313802639 + 6 0.603293829877 16.416459985434 75.524313799692 + 7 0.639153291730 17.392245566951 71.287049774410 + 8 0.639153291767 17.392245567976 71.287049770208 + 9 0.695385096697 18.922390797088 65.522474866696 + 10 0.706886315834 19.235354885891 64.456407629340 + + ============================================== + + EOM-CCSD transition properties + + ============================================== + + Excitation energies and oscillator strengths: + + ---------------------------------------------- + Excited State 1: Singlet-A 8.0025 eV 154.93 nm f=? + Right Eigenvector + Alpha Singles Amplitudes + I SymI A SymA Value + 1 1 2 1 -0.683712 + Beta Singles Amplitudes + I SymI A SymA Value + 1 1 2 1 -0.683712 + Alpha-Beta Doubles Amplitudes + I SymI J SymJ A SymA B SymB Value + 1 1 1 1 2 1 7 1 0.142570 + 1 1 1 1 7 1 2 1 0.142570 + + ---------------------------------------------- + Excited State 2: Singlet-A 9.4847 eV 130.72 nm f=? + Right Eigenvector + Alpha Singles Amplitudes + I SymI A SymA Value + 1 1 3 1 -0.182635 + 1 1 7 1 -0.157529 + Beta Singles Amplitudes + I SymI A SymA Value + 1 1 3 1 -0.182635 + 1 1 7 1 -0.157529 + Alpha-Beta Doubles Amplitudes + I SymI J SymJ A SymA B SymB Value + 1 1 1 1 2 1 2 1 0.896778 + 1 1 1 1 2 1 4 1 0.171632 + 1 1 1 1 4 1 2 1 0.171632 + + ---------------------------------------------- + Excited State 3: Singlet-A 13.3471 eV 92.89 nm f=? + Right Eigenvector + Alpha Singles Amplitudes + I SymI A SymA Value + 1 1 3 1 0.618739 + Beta Singles Amplitudes + I SymI A SymA Value + 1 1 3 1 0.618739 + Alpha-Beta Doubles Amplitudes + I SymI J SymJ A SymA B SymB Value + 1 1 1 1 2 1 2 1 0.326016 + 1 1 1 1 2 1 4 1 -0.195945 + 1 1 1 1 4 1 2 1 -0.195945 + 1 1 1 1 4 1 4 1 -0.162112 + + ---------------------------------------------- + Excited State 4: Singlet-A 13.6267 eV 90.99 nm f=? + Right Eigenvector + Alpha Singles Amplitudes + I SymI A SymA Value + 1 1 4 1 -0.571436 + Beta Singles Amplitudes + I SymI A SymA Value + 1 1 4 1 -0.571436 + Alpha-Beta Doubles Amplitudes + I SymI J SymJ A SymA B SymB Value + 1 1 1 1 2 1 3 1 0.392845 + 1 1 1 1 3 1 2 1 0.392845 + + ---------------------------------------------- + Excited State 5: Singlet-A 16.4165 eV 75.52 nm f=? + Right Eigenvector + Alpha Singles Amplitudes + I SymI A SymA Value + 1 1 6 1 0.661699 + Beta Singles Amplitudes + I SymI A SymA Value + 1 1 6 1 0.661699 + Alpha-Beta Doubles Amplitudes + I SymI J SymJ A SymA B SymB Value + 1 1 1 1 2 1 9 1 -0.220339 + 1 1 1 1 9 1 2 1 -0.220339 + + ---------------------------------------------- + Excited State 6: Singlet-A 16.4165 eV 75.52 nm f=? + Right Eigenvector + Alpha Singles Amplitudes + I SymI A SymA Value + 1 1 5 1 0.376158 + 1 1 6 1 -0.547972 + Beta Singles Amplitudes + I SymI A SymA Value + 1 1 5 1 0.376158 + 1 1 6 1 -0.547972 + Alpha-Beta Doubles Amplitudes + I SymI J SymJ A SymA B SymB Value + 1 1 1 1 2 1 8 1 -0.148909 + 1 1 1 1 2 1 9 1 0.162710 + 1 1 1 1 8 1 2 1 -0.148909 + 1 1 1 1 9 1 2 1 0.162710 + + ---------------------------------------------- + Excited State 7: Singlet-A 17.3922 eV 71.29 nm f=? + Right Eigenvector + Alpha Singles Amplitudes + I SymI A SymA Value + 1 1 9 1 -0.449139 + Beta Singles Amplitudes + I SymI A SymA Value + 1 1 9 1 -0.449139 + Alpha-Beta Doubles Amplitudes + I SymI J SymJ A SymA B SymB Value + 1 1 1 1 2 1 5 1 0.144040 + 1 1 1 1 2 1 6 1 0.501517 + 1 1 1 1 4 1 6 1 0.128153 + 1 1 1 1 5 1 2 1 0.144040 + 1 1 1 1 6 1 2 1 0.501517 + 1 1 1 1 6 1 4 1 0.128153 + + ---------------------------------------------- + Excited State 8: Singlet-A 17.3922 eV 71.29 nm f=? + Right Eigenvector + Alpha Singles Amplitudes + I SymI A SymA Value + 1 1 8 1 -0.453584 + Beta Singles Amplitudes + I SymI A SymA Value + 1 1 8 1 -0.453584 + Alpha-Beta Doubles Amplitudes + I SymI J SymJ A SymA B SymB Value + 1 1 1 1 2 1 5 1 0.516844 + 1 1 1 1 4 1 5 1 0.132070 + 1 1 1 1 5 1 2 1 0.516844 + 1 1 1 1 5 1 4 1 0.132070 + + ---------------------------------------------- + Excited State 9: Singlet-A 18.9224 eV 65.52 nm f=? + Right Eigenvector + Alpha Singles Amplitudes + I SymI A SymA Value + 1 1 4 1 -0.386225 + Beta Singles Amplitudes + I SymI A SymA Value + 1 1 4 1 -0.386225 + Alpha-Beta Doubles Amplitudes + I SymI J SymJ A SymA B SymB Value + 1 1 1 1 2 1 3 1 -0.524179 + 1 1 1 1 2 1 7 1 0.144614 + 1 1 1 1 3 1 2 1 -0.524179 + 1 1 1 1 3 1 4 1 -0.167278 + 1 1 1 1 4 1 3 1 -0.167278 + 1 1 1 1 4 1 7 1 0.112102 + 1 1 1 1 7 1 2 1 0.144614 + 1 1 1 1 7 1 4 1 0.112102 + + ---------------------------------------------- + Excited State 10: Singlet-A 19.2354 eV 64.46 nm f=? + Right Eigenvector + Alpha Singles Amplitudes + I SymI A SymA Value + 1 1 3 1 0.128498 + 1 1 7 1 -0.575377 + Beta Singles Amplitudes + I SymI A SymA Value + 1 1 3 1 0.128498 + 1 1 7 1 -0.575377 + Alpha-Beta Doubles Amplitudes + I SymI J SymJ A SymA B SymB Value + 1 1 1 1 2 1 2 1 -0.252087 + 1 1 1 1 2 1 4 1 0.276625 + 1 1 1 1 2 1 10 1 0.113878 + 1 1 1 1 4 1 2 1 0.276625 + 1 1 1 1 4 1 4 1 0.199735 + 1 1 1 1 10 1 2 1 0.113878 + Total Energy, E(EOM-CCSD) = -0.324444763902 + SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=2 NState= 10 LETran= 350. + Discarding MO integrals. + Leave Link 913 at Fri Dec 4 12:43:20 2020, MaxMem= 33554432 cpu: 8.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l108.exe) + Variable Step Value + -------- ---- ----------- + 1 28 3.590480 + Leave Link 108 at Fri Dec 4 12:43:21 2020, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe) + --------------------------------------------------------------------------------------------------- + Z-MATRIX (ANGSTROMS AND DEGREES) + CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J + --------------------------------------------------------------------------------------------------- + 1 1 H + 2 2 H 1 1.900000( 1) + --------------------------------------------------------------------------------------------------- + Z-Matrix orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 0.000000 0.000000 1.900000 + --------------------------------------------------------------------- + Symmetry turned off by external request. + Stoichiometry H2 + Framework group D*H[C*(H.H)] + Deg. of freedom 1 + Full point group D*H NOp 8 + Rotational constants (GHZ): 0.0000000 277.8144600 277.8144600 + Leave Link 202 at Fri Dec 4 12:43:21 2020, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) + Standard basis: CC-pVQZ (6D, 10F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + 70 basis functions, 74 primitive gaussians, 70 cartesian basis functions + 1 alpha electrons 1 beta electrons + nuclear repulsion energy 0.2785143203 Hartrees. + IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 + IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 + NAtoms= 2 NActive= 2 NUniq= 2 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 1 integral format. + Two-electron integral symmetry is turned off. + Leave Link 301 at Fri Dec 4 12:43:21 2020, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + NBasis= 70 RedAO= T EigKep= 1.41D-03 NBF= 70 + NBsUse= 70 1.00D-06 EigRej= -1.00D+00 NBFU= 70 + Leave Link 302 at Fri Dec 4 12:43:21 2020, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l308.exe) + Leave Link 308 at Fri Dec 4 12:43:21 2020, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Fri Dec 4 12:43:21 2020, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) + Initial guess from the checkpoint file: "./Gau-33080.chk" + B after Tr= 0.000000 0.000000 0.047243 + Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. + Guess basis will be translated and rotated to current coordinates. + JPrj=2 DoOrth=T DoCkMO=T. + Generating alternative initial guess. + ExpMin= 8.99D-02 ExpMax= 8.26D+01 ExpMxC= 8.26D+01 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 + Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Harris En= -1.02199996192904 + Leave Link 401 at Fri Dec 4 12:43:22 2020, MaxMem= 33554432 cpu: 0.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe) + Closed shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + Two-electron integral symmetry not used. + Keep R1 ints in memory in canonical form, NReq=5071877. + IVT= 34094 IEndB= 34094 NGot= 33554432 MDV= 30431484 + LenX= 30431484 LenY= 30426143 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 2485 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + + Cycle 1 Pass 1 IDiag 1: + E=-0.939668909748314 + DIIS: error= 1.66D-03 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin=-0.939668909748314 IErMin= 1 ErrMin= 1.66D-03 + ErrMax= 1.66D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.61D-05 BMatP= 1.61D-05 + IDIUse=3 WtCom= 9.83D-01 WtEn= 1.66D-02 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 1.819 Goal= None Shift= 0.000 + GapD= 1.819 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. + RMSDP=6.62D-05 MaxDP=1.54D-03 OVMax= 3.68D-03 + + Cycle 2 Pass 1 IDiag 1: + E=-0.939697384108297 Delta-E= -0.000028474360 Rises=F Damp=F + DIIS: error= 2.59D-04 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin=-0.939697384108297 IErMin= 2 ErrMin= 2.59D-04 + ErrMax= 2.59D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.27D-07 BMatP= 1.61D-05 + IDIUse=3 WtCom= 9.97D-01 WtEn= 2.59D-03 + Coeff-Com: -0.152D+00 0.115D+01 + Coeff-En: 0.000D+00 0.100D+01 + Coeff: -0.152D+00 0.115D+01 + Gap= 0.366 Goal= None Shift= 0.000 + RMSDP=2.30D-05 MaxDP=5.18D-04 DE=-2.85D-05 OVMax= 9.67D-04 + + Cycle 3 Pass 1 IDiag 1: + E=-0.939698715442050 Delta-E= -0.000001331334 Rises=F Damp=F + DIIS: error= 2.43D-05 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin=-0.939698715442050 IErMin= 3 ErrMin= 2.43D-05 + ErrMax= 2.43D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.91D-09 BMatP= 4.27D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.264D-01-0.251D+00 0.123D+01 + Coeff: 0.264D-01-0.251D+00 0.123D+01 + Gap= 0.366 Goal= None Shift= 0.000 + RMSDP=5.01D-06 MaxDP=1.27D-04 DE=-1.33D-06 OVMax= 1.47D-04 + + Cycle 4 Pass 1 IDiag 1: + E=-0.939698740127654 Delta-E= -0.000000024686 Rises=F Damp=F + DIIS: error= 1.73D-06 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin=-0.939698740127654 IErMin= 4 ErrMin= 1.73D-06 + ErrMax= 1.73D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.33D-11 BMatP= 6.91D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.313D-02 0.332D-01-0.210D+00 0.118D+01 + Coeff: -0.313D-02 0.332D-01-0.210D+00 0.118D+01 + Gap= 0.366 Goal= None Shift= 0.000 + RMSDP=4.88D-07 MaxDP=1.30D-05 DE=-2.47D-08 OVMax= 9.73D-06 + + Cycle 5 Pass 1 IDiag 1: + E=-0.939698740246461 Delta-E= -0.000000000119 Rises=F Damp=F + DIIS: error= 7.45D-08 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin=-0.939698740246461 IErMin= 5 ErrMin= 7.45D-08 + ErrMax= 7.45D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.08D-14 BMatP= 4.33D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.284D-03-0.314D-02 0.207D-01-0.138D+00 0.112D+01 + Coeff: 0.284D-03-0.314D-02 0.207D-01-0.138D+00 0.112D+01 + Gap= 0.366 Goal= None Shift= 0.000 + RMSDP=1.66D-08 MaxDP=3.94D-07 DE=-1.19D-10 OVMax= 2.85D-07 + + Cycle 6 Pass 1 IDiag 1: + E=-0.939698740246597 Delta-E= 0.000000000000 Rises=F Damp=F + DIIS: error= 6.22D-09 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin=-0.939698740246597 IErMin= 6 ErrMin= 6.22D-09 + ErrMax= 6.22D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.77D-16 BMatP= 6.08D-14 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.342D-04 0.381D-03-0.255D-02 0.181D-01-0.180D+00 0.116D+01 + Coeff: -0.342D-04 0.381D-03-0.255D-02 0.181D-01-0.180D+00 0.116D+01 + Gap= 0.366 Goal= None Shift= 0.000 + RMSDP=1.09D-09 MaxDP=1.37D-08 DE=-1.36D-13 OVMax= 2.53D-08 + + SCF Done: E(RHF) = -0.939698740247 A.U. after 6 cycles + NFock= 6 Conv=0.11D-08 -V/T= 2.3957 + KE= 6.732726934037D-01 PE=-2.315262848519D+00 EE= 4.237770945579D-01 + Leave Link 502 at Fri Dec 4 12:43:23 2020, MaxMem= 33554432 cpu: 0.3 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) + Range of M.O.s used for correlation: 1 70 + NBasis= 70 NAE= 1 NBE= 1 NFC= 0 NFV= 0 + NROrb= 70 NOA= 1 NOB= 1 NVA= 69 NVB= 69 + + **** Warning!!: The largest alpha MO coefficient is 0.12498844D+02 + + Leave Link 801 at Fri Dec 4 12:43:23 2020, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l914.exe) + RHF ground state + Change in basis so generating new CIS guesses. + MDV= 33554432 DFT=F DoStab=F Mixed=F DoRPA=F DoScal=F NonHer=F + Keep R1, R2, and R3 ints in memory in canonical form, NReq=11207707. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 2485 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Making orbital integer symmetry assigments: + 40 initial guesses have been made. + Convergence on wavefunction: 0.001000000000000 + Davidson Disk Diagonalization: ConvIn= 1.00D-03 SkipCon=T Conv= 1.00D-03. + Max sub-space: 200 roots to seek: 40 dimension of matrix: 138 + Iteration 1 Dimension 40 NMult 0 NNew 40 + CISAX will form 40 AO SS matrices at one time. + NMat= 40 NSing= 40 JSym2X= 0. + New state 7 was old state 8 + New state 8 was old state 7 + Excitation Energies [eV] at current iteration: + Root 1 : 6.825480383932098 + Root 2 : 12.403216451622210 + Root 3 : 13.713814498509200 + Root 4 : 15.750384558001270 + Root 5 : 15.750384558001350 + Root 6 : 17.540041788242610 + Root 7 : 19.578372661570550 + Root 8 : 19.578372661570590 + Root 9 : 26.380654137604070 + Root 10 : 34.418532635321920 + Root 11 : 35.677526717647540 + Root 12 : 45.528946813958180 + Root 13 : 51.468493036180010 + Root 14 : 51.468493036180600 + Root 15 : 52.521990089701470 + Root 16 : 52.521990089701550 + Root 17 : 52.887295501326700 + Root 18 : 52.887295501326750 + Root 19 : 56.400428987044760 + Root 20 : 56.400428987045090 + Root 21 : 57.359402143205280 + Root 22 : 58.605916038945330 + Root 23 : 58.605916038945810 + Root 24 : 61.394384132704330 + Root 25 : 65.924165125501660 + Root 26 : 65.924165125501800 + Root 27 : 82.690105379306910 + Root 28 : 83.324115093686020 + Root 29 : 85.904120294053630 + Root 30 : 119.500051914829300 + Root 31 : 119.500051914830400 + Root 32 : 119.911232942392900 + Root 33 : 122.819091273964500 + Root 34 : 122.819091273966000 + Root 35 : 128.794607117313100 + Root 36 : 160.875751943575900 + Root 37 : 160.875751943576100 + Root 38 : 162.397922607705500 + Root 39 : 162.977528541731400 + Root 40 : 162.977528541732300 + Iteration 2 Dimension 63 NMult 40 NNew 23 + CISAX will form 23 AO SS matrices at one time. + NMat= 23 NSing= 23 JSym2X= 0. + Root 1 has converged. + Root 2 has converged. + Root 3 has converged. + New state 4 was old state 5 + Root 4 not converged, maximum delta is 0.247484951019281 + New state 5 was old state 4 + Root 5 not converged, maximum delta is 0.247484951019281 + Root 6 has converged. + New state 7 was old state 8 + Root 7 not converged, maximum delta is 0.060991830172670 + New state 8 was old state 7 + Root 8 not converged, maximum delta is 0.060991830172670 + Root 9 has converged. + Root 10 has converged. + Excitation Energies [eV] at current iteration: + Root 1 : 6.825438275639875 Change is -0.000042108292222 + Root 2 : 12.403180479205440 Change is -0.000035972416769 + Root 3 : 13.713746889576780 Change is -0.000067608932417 + Root 4 : 15.750373967743380 Change is -0.000010590257966 + Root 5 : 15.750373967743450 Change is -0.000010590257812 + Root 6 : 17.540023535532590 Change is -0.000018252710024 + Root 7 : 19.578361402276380 Change is -0.000011259294212 + Root 8 : 19.578361402276680 Change is -0.000011259293871 + Root 9 : 26.380619842717780 Change is -0.000034294886291 + Root 10 : 34.418400263126810 Change is -0.000132372195112 + Root 11 : 35.677421357091780 Change is -0.000105360555758 + Root 12 : 45.528848910119110 Change is -0.000097903839071 + Root 13 : 51.468423484680880 Change is -0.000069551499128 + Root 14 : 51.468423484681280 Change is -0.000069551499316 + Root 15 : 52.521865342389030 Change is -0.000124747312434 + Root 16 : 52.521865342389040 Change is -0.000124747312512 + Root 17 : 52.887199778003010 Change is -0.000095723323689 + Root 18 : 52.887199778003090 Change is -0.000095723323659 + Root 19 : 56.400298777435380 Change is -0.000130209609378 + Root 20 : 56.400298777435410 Change is -0.000130209609680 + Root 21 : 57.359308295250320 Change is -0.000093847954963 + Root 22 : 58.605722523045180 Change is -0.000193515900148 + Root 23 : 58.605722523045450 Change is -0.000193515900365 + Root 24 : 61.394275954072490 Change is -0.000108178631839 + Root 25 : 65.923951212830660 Change is -0.000213912670994 + Root 26 : 65.923951212830810 Change is -0.000213912670982 + Root 27 : 82.689836107583180 Change is -0.000269271723741 + Root 28 : 83.323436068743260 Change is -0.000679024942754 + Root 29 : 85.903400038551580 Change is -0.000720255502051 + Root 30 : 119.499557450603800 Change is -0.000494464225560 + Root 31 : 119.499557450604500 Change is -0.000494464225874 + Root 32 : 119.910736041027200 Change is -0.000496901365660 + Root 33 : 122.818588786645800 Change is -0.000502487318687 + Root 34 : 122.818588786646800 Change is -0.000502487319122 + Root 35 : 128.794160966773700 Change is -0.000446150539424 + Root 36 : 160.875747034831400 Change is -0.000004908744646 + Root 37 : 160.875747034831600 Change is -0.000004908744356 + Root 38 : 162.397864606472800 Change is -0.000058001232660 + Root 39 : 162.977525806305700 Change is -0.000002735425664 + Root 40 : 162.977525806306400 Change is -0.000002735425858 + Convergence achieved on expansion vectors. + *********************************************************************** + Excited states from singles matrix: + *********************************************************************** + + 1PDM for each excited state written to RWF 633 + Ground to excited state transition densities written to RWF 633 + Ground to excited state transition electric dipole moments (Au): + state X Y Z Dip. S. Osc. + 1 0.0000 0.0000 2.6492 7.0181 1.1736 + 2 0.0000 0.0000 0.0000 0.0000 0.0000 + 3 0.0000 0.0000 0.2461 0.0606 0.0204 + 4 1.0431 -1.0570 0.0000 2.2052 0.8509 + 5 1.0570 1.0431 0.0000 2.2052 0.8509 + 6 0.0000 0.0000 0.0000 0.0000 0.0000 + 7 0.0000 0.0000 0.0000 0.0000 0.0000 + 8 0.0000 0.0000 0.0000 0.0000 0.0000 + 9 0.0000 0.0000 0.3059 0.0936 0.0605 + 10 0.0000 0.0000 0.0000 0.0000 0.0000 + Ground to excited state transition velocity dipole moments (Au): + state X Y Z Dip. S. Osc. + 1 0.0000 0.0000 -0.3303 0.1091 0.2899 + 2 0.0000 0.0000 0.0000 0.0000 0.0000 + 3 0.0000 0.0000 0.0509 0.0026 0.0034 + 4 -0.4305 0.4363 0.0000 0.3757 0.4327 + 5 -0.4363 -0.4305 0.0000 0.3757 0.4327 + 6 0.0000 0.0000 0.0000 0.0000 0.0000 + 7 0.0000 0.0000 0.0000 0.0000 0.0000 + 8 0.0000 0.0000 0.0000 0.0000 0.0000 + 9 0.0000 0.0000 -0.3022 0.0913 0.0628 + 10 0.0000 0.0000 0.0000 0.0000 0.0000 + Ground to excited state transition magnetic dipole moments (Au): + state X Y Z + 1 0.0000 0.0000 0.0000 + 2 0.0000 0.0000 0.0000 + 3 0.0000 0.0000 0.0000 + 4 -0.7832 -0.7729 0.0000 + 5 0.7729 -0.7832 0.0000 + 6 0.0000 0.0000 0.0000 + 7 -0.7168 -0.3567 0.0000 + 8 -0.3567 0.7168 0.0000 + 9 0.0000 0.0000 0.0000 + 10 0.0000 0.0000 0.0000 + Ground to excited state transition velocity quadrupole moments (Au): + state XX YY ZZ XY XZ YZ + 1 0.0000 0.0000 -1.1858 0.0000 0.0000 0.0000 + 2 -0.8972 -0.8972 -0.7440 0.0000 0.0000 0.0000 + 3 0.0000 0.0000 0.1829 0.0000 0.0000 0.0000 + 4 0.0000 0.0000 0.0000 0.0000 -0.7729 0.7832 + 5 0.0000 0.0000 0.0000 0.0000 -0.7832 -0.7729 + 6 -0.2309 -0.2309 2.1703 0.0000 0.0000 0.0000 + 7 0.0000 0.0000 0.0000 0.0000 -0.6341 1.2742 + 8 0.0000 0.0000 0.0000 0.0000 1.2742 0.6341 + 9 0.0000 0.0000 -1.0852 0.0000 0.0000 0.0000 + 10 0.1587 0.1587 0.2617 0.0000 0.0000 0.0000 + <0|del|b> * + <0|del|b> * + Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss) + state XX YY ZZ R(velocity) E-M Angle + 1 0.0000 0.0000 0.0000 0.0000 90.00 + 2 0.0000 0.0000 0.0000 0.0000 90.00 + 3 0.0000 0.0000 0.0000 0.0000 90.00 + 4 0.0000 0.0000 0.0000 0.0000 90.00 + 5 0.0000 0.0000 0.0000 0.0000 90.00 + 6 0.0000 0.0000 0.0000 0.0000 90.00 + 7 0.0000 0.0000 0.0000 0.0000 90.00 + 8 0.0000 0.0000 0.0000 0.0000 90.00 + 9 0.0000 0.0000 0.0000 0.0000 90.00 + 10 0.0000 0.0000 0.0000 0.0000 90.00 + 1/2[<0|r|b>* + (<0|rxdel|b>*)*] + Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss) + state XX YY ZZ R(length) + 1 0.0000 0.0000 0.0000 0.0000 + 2 0.0000 0.0000 0.0000 0.0000 + 3 0.0000 0.0000 0.0000 0.0000 + 4 577.7055 -577.7039 0.0000 0.0005 + 5 -577.7039 577.7055 0.0000 0.0005 + 6 0.0000 0.0000 0.0000 0.0000 + 7 0.0000 0.0000 0.0000 0.0000 + 8 0.0000 0.0000 0.0000 0.0000 + 9 0.0000 0.0000 0.0000 0.0000 + 10 0.0000 0.0000 0.0000 0.0000 + 1/2[<0|del|b>* + (<0|r|b>*)*] (Au) + state X Y Z Dip. S. Osc.(frdel) + 1 0.0000 0.0000 -0.8749 0.8749 0.5833 + 2 0.0000 0.0000 0.0000 0.0000 0.0000 + 3 0.0000 0.0000 0.0125 -0.0125 -0.0084 + 4 -0.4491 -0.4611 0.0000 0.9102 0.6068 + 5 -0.4611 -0.4491 0.0000 0.9102 0.6068 + 6 0.0000 0.0000 0.0000 0.0000 0.0000 + 7 0.0000 0.0000 0.0000 0.0000 0.0000 + 8 0.0000 0.0000 0.0000 0.0000 0.0000 + 9 0.0000 0.0000 -0.0925 0.0925 0.0616 + 10 0.0000 0.0000 0.0000 0.0000 0.0000 + + Excitation energies and oscillator strengths: + + Excited state symmetry could not be determined. + Excited State 1: Singlet-?Sym 6.8254 eV 181.65 nm f=1.1736 =0.000 + 1 -> 2 0.70227 + + Excited state symmetry could not be determined. + Excited State 2: Singlet-?Sym 12.4032 eV 99.96 nm f=0.0000 =0.000 + 1 -> 3 0.70678 + + Excited state symmetry could not be determined. + Excited State 3: Singlet-?Sym 13.7137 eV 90.41 nm f=0.0204 =0.000 + 1 -> 4 0.70213 + + Excited state symmetry could not be determined. + Excited State 4: Singlet-?Sym 15.7504 eV 78.72 nm f=0.8509 =0.000 + 1 -> 6 0.70598 + + Excited state symmetry could not be determined. + Excited State 5: Singlet-?Sym 15.7504 eV 78.72 nm f=0.8509 =0.000 + 1 -> 5 0.70598 + + Excited state symmetry could not be determined. + Excited State 6: Singlet-?Sym 17.5400 eV 70.69 nm f=0.0000 =0.000 + 1 -> 7 0.70632 + + Excited state symmetry could not be determined. + Excited State 7: Singlet-?Sym 19.5784 eV 63.33 nm f=0.0000 =0.000 + 1 -> 9 0.70585 + + Excited state symmetry could not be determined. + Excited State 8: Singlet-?Sym 19.5784 eV 63.33 nm f=0.0000 =0.000 + 1 -> 8 0.70585 + + Excited state symmetry could not be determined. + Excited State 9: Singlet-?Sym 26.3806 eV 47.00 nm f=0.0605 =0.000 + 1 -> 10 0.70544 + + Excited state symmetry could not be determined. + Excited State 10: Singlet-?Sym 34.4184 eV 36.02 nm f=0.0000 =0.000 + 1 -> 11 0.70629 + This state for optimization and/or second-order correction. + Total Energy, E(CIS) = 0.325154250678 + Copying the excited state density for this state as the 1-particle RhoCI density. + SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 10 LETran= 190. + Leave Link 914 at Fri Dec 4 12:43:24 2020, MaxMem= 33554432 cpu: 0.6 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) + Windowed orbitals will be sorted by symmetry type. + Range of M.O.s used for correlation: 1 70 + NBasis= 70 NAE= 1 NBE= 1 NFC= 0 NFV= 0 + NROrb= 70 NOA= 1 NOB= 1 NVA= 69 NVB= 69 + + **** Warning!!: The largest alpha MO coefficient is 0.12498844D+02 + + Leave Link 801 at Fri Dec 4 12:43:24 2020, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe) + Closed-shell transformation, MDV= 33554432 ITran=4 ISComp=1. + Semi-Direct transformation. + ModeAB= 2 MOrb= 1 LenV= 33275837 + LASXX= 166635 LTotXX= 166635 LenRXX= 166635 + LTotAB= 173881 MaxLAS= 173950 LenRXY= 173950 + NonZer= 333270 LenScr= 917504 LnRSAI= 0 + LnScr1= 0 LExtra= 0 Total= 1258089 + MaxDsk= -1 SrtSym= F ITran= 4 + DoSDTr: NPSUse= 1 + JobTyp=0 Pass 1: I= 1 to 1. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Complete sort for second half transformation. + Second half transformation complete. + Spin components of T(2) and E(2): + alpha-alpha T2 = 0.0000000000D+00 E2= 0.0000000000D+00 + alpha-beta T2 = 0.4815084405D-01 E2= -0.5032333760D-01 + beta-beta T2 = 0.0000000000D+00 E2= 0.0000000000D+00 + ANorm= 0.1023792383D+01 + E2 = -0.5032333760D-01 EUMP2 = -0.99002207785073D+00 + Leave Link 804 at Fri Dec 4 12:43:24 2020, MaxMem= 33554432 cpu: 0.3 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe) + CIDS: MDV= 33554432. + IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0 + Using DD3R+UMP44R for 1st iteration, S=T. + Using DD4RQ for 2nd and later iterations. + Keep R2 and R3 ints in memory in canonical form, NReq=8119048. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 2485 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Coupled Cluster theory with single and double substitutions + =========================================================== + Iterations= 50 Convergence= 0.100D-07 + Iteration Nr. 1 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + MP4(R+Q)= 0.24231112D-02 + Maximum subspace dimension= 5 + Norm of the A-vectors is 1.0893175D-01 conv= 1.00D-06. + RLE energy= -0.0702583314 + E3= -0.16756919D-01 EUMP3= -0.10067789966D+01 + E4(DQ)= -0.89216731D-02 UMP4(DQ)= -0.10157006697D+01 + E4(SDQ)= -0.10673937D-01 UMP4(SDQ)= -0.10174529339D+01 + VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: + DE(Corr)= -0.64602090E-01 E(Corr)= -1.0043008307 + NORM(A)= 0.10620876D+01 + Iteration Nr. 2 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Norm of the A-vectors is 5.5482297D-02 conv= 1.00D-06. + RLE energy= -0.0891099767 + DE(Corr)= -0.78432023E-01 E(CORR)= -1.0181307635 Delta=-1.38D-02 + NORM(A)= 0.11109961D+01 + Iteration Nr. 3 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Norm of the A-vectors is 7.0311737D-03 conv= 1.00D-06. + RLE energy= -0.0871475239 + DE(Corr)= -0.87809525E-01 E(CORR)= -1.0275082648 Delta=-9.38D-03 + NORM(A)= 0.11079969D+01 + Iteration Nr. 4 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Norm of the A-vectors is 2.9897461D-03 conv= 1.00D-06. + RLE energy= -0.0881718200 + DE(Corr)= -0.87584100E-01 E(CORR)= -1.0272828399 Delta= 2.25D-04 + NORM(A)= 0.11111549D+01 + Iteration Nr. 5 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Norm of the A-vectors is 5.2552568D-04 conv= 1.00D-06. + RLE energy= -0.0879915333 + DE(Corr)= -0.88092211E-01 E(CORR)= -1.0277909513 Delta=-5.08D-04 + NORM(A)= 0.11106182D+01 + Iteration Nr. 6 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Norm of the A-vectors is 8.1124816D-05 conv= 1.00D-06. + RLE energy= -0.0880105898 + DE(Corr)= -0.88001733E-01 E(CORR)= -1.0277004737 Delta= 9.05D-05 + NORM(A)= 0.11106824D+01 + Iteration Nr. 7 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Norm of the A-vectors is 1.1856706D-05 conv= 1.00D-06. + RLE energy= -0.0880138047 + DE(Corr)= -0.88012584E-01 E(CORR)= -1.0277113239 Delta=-1.09D-05 + NORM(A)= 0.11106907D+01 + Iteration Nr. 8 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Norm of the A-vectors is 1.5293775D-06 conv= 1.00D-06. + RLE energy= -0.0880135084 + DE(Corr)= -0.88013668E-01 E(CORR)= -1.0277124086 Delta=-1.08D-06 + NORM(A)= 0.11106901D+01 + Iteration Nr. 9 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Norm of the A-vectors is 7.0094565D-07 conv= 1.00D-06. + RLE energy= -0.0880136471 + DE(Corr)= -0.88013577E-01 E(CORR)= -1.0277123173 Delta= 9.14D-08 + NORM(A)= 0.11106906D+01 + Iteration Nr. 10 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Norm of the A-vectors is 1.0379345D-07 conv= 1.00D-06. + RLE energy= -0.0880136438 + DE(Corr)= -0.88013642E-01 E(CORR)= -1.0277123825 Delta=-6.52D-08 + NORM(A)= 0.11106906D+01 + Iteration Nr. 11 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Norm of the A-vectors is 1.9688155D-08 conv= 1.00D-06. + RLE energy= -0.0880136437 + DE(Corr)= -0.88013644E-01 E(CORR)= -1.0277123839 Delta=-1.44D-09 + NORM(A)= 0.11106906D+01 + CI/CC converged in 11 iterations to DelEn=-1.44D-09 Conv= 1.00D-08 ErrA1= 1.97D-08 Conv= 1.00D-06 + Dominant configurations: + *********************** + Spin Case I J A B Value + ABAB 1 1 2 2 -0.420806D+00 + ABAB 1 1 2 4 -0.133357D+00 + ABAB 1 1 4 2 -0.133357D+00 + Largest amplitude= 4.21D-01 + + Z-AMPLITUDE ITERATIONS + + + ====================================== + + EOM-CCSD + + ====================================== + + Processing Closed Shell Singlets + + ***************************************************** + Starting Irrep 1 + Dimension of the space: + Singles AA= 69, Singles BB= 69, Doubles AA= 0, + Doubles AB= 4761, Doubles BB= 0, Total= 4830 + EnOnly = T DoTwo = F, DoSame = F, DoRgt = T, DoLft = F, DoTrip = F, + MSek = 10, InMSek = 10, MConv = 10, MaxMI = 200, Conv = 1.00D-05 + + Right Eigenvector. + + Vector Nr. 1 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 2 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 3 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 4 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 5 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 6 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 7 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 8 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 9 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 10 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 10, NOld= 0, NNew= 10 + Right eigenvalues (eV) at iteration 1 + Root 1 = 9.325136649754 + Root 2 = 14.624587115541 + Root 3 = 16.191369793507 + Root 4 = 18.011365744011 + Root 5 = 18.011365744011 + Root 6 = 19.887861940627 + Root 7 = 21.904162112457 + Root 8 = 21.904162112457 + Root 9 = 28.741885146783 + Root 10 = 36.838009142076 + Right complex eigenvalues found among the MSek states: 4 + Norms of the Right Residuals + Root I= 1 Norm= 4.45D-01 Max= 1.23D-01 + Root I= 2 Norm= 3.41D-01 Max= 1.01D-01 + Root I= 3 Norm= 4.59D-01 Max= 1.09D-01 + Root I= 4 Norm= 3.55D-01 Max= 1.24D-01 + Root I= 5 Norm= 3.55D-01 Max= 1.30D-01 + Root I= 6 Norm= 3.94D-01 Max= 1.48D-01 + Root I= 7 Norm= 3.88D-01 Max= 1.49D-01 + Root I= 8 Norm= 3.88D-01 Max= 1.11D-01 + Root I= 9 Norm= 3.72D-01 Max= 1.25D-01 + Root I= 10 Norm= 5.29D-01 Max= 1.41D-01 + Root I= 11 Norm= 8.12D-01 Max= 5.33D-01 + Root I= 12 Norm= 8.12D-01 Max= 7.15D-01 + Root I= 13 Norm= 9.68D-01 Max= 8.48D-01 + Root I= 14 Norm= 9.68D-01 Max= 8.45D-01 + New vectors created: 14 + + Right Eigenvector. + + Vector Nr. 11 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 12 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 13 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 14 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 15 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 16 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 17 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 18 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 19 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 20 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 21 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 22 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 23 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 24 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 24, NOld= 10, NNew= 14 + Right eigenvalues (eV) at iteration 2 + Root 1 = 8.032660859406 + Root 2 = 10.182890291381 + Root 3 = 13.514166000582 + Root 4 = 13.983337306335 + Root 5 = 16.538342714358 + Root 6 = 16.538342714358 + Root 7 = 17.674580514992 + Root 8 = 17.674580514992 + Root 9 = 20.587708394286 + Root 10 = 21.941330397972 + Right complex eigenvalues found among the MSek states: 4 + Norms of the Right Residuals + Root I= 1 Norm= 1.58D-01 Max= 2.29D-02 + Root I= 2 Norm= 2.78D-01 Max= 4.86D-02 + Root I= 3 Norm= 1.63D-01 Max= 3.10D-02 + Root I= 4 Norm= 2.02D-01 Max= 5.31D-02 + Root I= 5 Norm= 1.07D-01 Max= 4.88D-02 + Root I= 6 Norm= 1.07D-01 Max= 3.55D-02 + Root I= 7 Norm= 1.49D-01 Max= 8.03D-02 + Root I= 8 Norm= 1.49D-01 Max= 7.64D-02 + Root I= 9 Norm= 3.75D-01 Max= 1.15D-01 + Root I= 10 Norm= 2.76D-01 Max= 9.05D-02 + Root I= 11 Norm= 6.84D-01 Max= 5.84D-01 + Root I= 12 Norm= 6.84D-01 Max= 5.78D-01 + Root I= 13 Norm= 6.90D-01 Max= 3.72D-01 + Root I= 14 Norm= 6.90D-01 Max= 3.76D-01 + New vectors created: 14 + + Right Eigenvector. + + Vector Nr. 25 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 26 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 27 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 28 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 29 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 30 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 31 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 32 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 33 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 34 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 35 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 36 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 37 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 38 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 38, NOld= 24, NNew= 14 + Right eigenvalues (eV) at iteration 3 + Root 1 = 7.952074363636 + Root 2 = 9.295516952911 + Root 3 = 13.327622441998 + Root 4 = 13.531609383320 + Root 5 = 16.403912896878 + Root 6 = 16.403912896878 + Root 7 = 17.243820547680 + Root 8 = 17.243820547680 + Root 9 = 19.196450915070 + Root 10 = 19.251525705602 + Right complex eigenvalues found among the MSek states: 4 + Norms of the Right Residuals + Root I= 1 Norm= 3.24D-02 Max= 4.94D-03 + Root I= 2 Norm= 6.53D-02 Max= 1.16D-02 + Root I= 3 Norm= 5.82D-02 Max= 1.37D-02 + Root I= 4 Norm= 6.94D-02 Max= 1.43D-02 + Root I= 5 Norm= 2.85D-02 Max= 7.64D-03 + Root I= 6 Norm= 2.85D-02 Max= 8.56D-03 + Root I= 7 Norm= 4.23D-02 Max= 1.26D-02 + Root I= 8 Norm= 4.23D-02 Max= 1.20D-02 + Root I= 9 Norm= 1.86D-01 Max= 4.03D-02 + Root I= 10 Norm= 1.55D-01 Max= 3.60D-02 + Root I= 11 Norm= 6.55D-01 Max= 5.76D-01 + Root I= 12 Norm= 6.55D-01 Max= 4.90D-01 + Root I= 13 Norm= 7.16D-01 Max= 3.60D-01 + Root I= 14 Norm= 7.16D-01 Max= 3.86D-01 + New vectors created: 14 + + Right Eigenvector. + + Vector Nr. 39 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 40 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 41 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 42 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 43 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 44 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 45 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 46 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 47 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 48 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 49 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 50 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 51 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 52 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 52, NOld= 38, NNew= 14 + Right eigenvalues (eV) at iteration 4 + Root 1 = 7.950885396941 + Root 2 = 9.263800952663 + Root 3 = 13.318762950132 + Root 4 = 13.507515884598 + Root 5 = 16.399456035701 + Root 6 = 16.399456035701 + Root 7 = 17.226480542922 + Root 8 = 17.226480542922 + Root 9 = 18.829478012700 + Root 10 = 19.063911825605 + Right complex eigenvalues found among the MSek states: 4 + Norms of the Right Residuals + Root I= 1 Norm= 4.35D-03 Max= 7.92D-04 + Root I= 2 Norm= 1.08D-02 Max= 2.65D-03 + Root I= 3 Norm= 1.21D-02 Max= 3.41D-03 + Root I= 4 Norm= 1.45D-02 Max= 2.67D-03 + Root I= 5 Norm= 5.34D-03 Max= 9.42D-04 + Root I= 6 Norm= 5.34D-03 Max= 9.43D-04 + Root I= 7 Norm= 7.98D-03 Max= 2.28D-03 + Root I= 8 Norm= 7.98D-03 Max= 2.48D-03 + Root I= 9 Norm= 5.16D-02 Max= 8.22D-03 + Root I= 10 Norm= 6.47D-02 Max= 1.25D-02 + Root I= 11 Norm= 6.54D-01 Max= 5.48D-01 + Root I= 12 Norm= 6.54D-01 Max= 5.64D-01 + Root I= 13 Norm= 6.70D-01 Max= 3.66D-01 + Root I= 14 Norm= 6.70D-01 Max= 3.09D-01 + New vectors created: 14 + + Right Eigenvector. + + Vector Nr. 53 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 54 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 55 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 56 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 57 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 58 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 59 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 60 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 61 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 62 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 63 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 64 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 65 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 66 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 66, NOld= 52, NNew= 14 + Right eigenvalues (eV) at iteration 5 + Root 1 = 7.950590775381 + Root 2 = 9.262088477773 + Root 3 = 13.317224905302 + Root 4 = 13.503276759138 + Root 5 = 16.397694560803 + Root 6 = 16.397694560803 + Root 7 = 17.223230529688 + Root 8 = 17.223230529688 + Root 9 = 18.818232610207 + Root 10 = 19.030420232110 + Right complex eigenvalues found among the MSek states: 4 + Norms of the Right Residuals + Root I= 1 Norm= 5.69D-04 Max= 1.03D-04 + Root I= 2 Norm= 1.68D-03 Max= 4.50D-04 + Root I= 3 Norm= 2.17D-03 Max= 5.69D-04 + Root I= 4 Norm= 2.63D-03 Max= 4.16D-04 + Root I= 5 Norm= 9.93D-04 Max= 1.85D-04 + Root I= 6 Norm= 9.93D-04 Max= 2.13D-04 + Root I= 7 Norm= 1.87D-03 Max= 3.40D-04 + Root I= 8 Norm= 1.87D-03 Max= 2.56D-04 + Root I= 9 Norm= 1.08D-02 Max= 2.18D-03 + Root I= 10 Norm= 1.72D-02 Max= 3.93D-03 + Root I= 11 Norm= 6.66D-01 Max= 4.81D-01 + Root I= 12 Norm= 6.66D-01 Max= 5.86D-01 + Root I= 13 Norm= 7.66D-01 Max= 3.58D-01 + Root I= 14 Norm= 7.66D-01 Max= 4.50D-01 + New vectors created: 14 + + Right Eigenvector. + + Vector Nr. 67 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 68 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 69 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 70 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 71 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 72 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 73 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 74 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 75 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 76 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 77 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 78 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 79 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 80 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 80, NOld= 66, NNew= 14 + Right eigenvalues (eV) at iteration 6 + Root 1 = 7.950517089427 + Root 2 = 9.261909117335 + Root 3 = 13.317237269578 + Root 4 = 13.502817002265 + Root 5 = 16.397318569339 + Root 6 = 16.397318569339 + Root 7 = 17.222668753528 + Root 8 = 17.222668753528 + Root 9 = 18.818424238518 + Root 10 = 19.025492939383 + Right complex eigenvalues found among the MSek states: 4 + Norms of the Right Residuals + Root I= 1 Norm= 8.41D-05 Max= 1.40D-05 + Root I= 2 Norm= 1.93D-04 Max= 5.67D-05 + Root I= 3 Norm= 3.35D-04 Max= 5.52D-05 + Root I= 4 Norm= 3.66D-04 Max= 6.06D-05 + Root I= 5 Norm= 1.30D-04 Max= 1.97D-05 + Root I= 6 Norm= 1.30D-04 Max= 1.87D-05 + Root I= 7 Norm= 2.87D-04 Max= 4.84D-05 + Root I= 8 Norm= 2.87D-04 Max= 4.44D-05 + Root I= 9 Norm= 2.50D-03 Max= 5.46D-04 + Root I= 10 Norm= 3.38D-03 Max= 4.49D-04 + Root I= 11 Norm= 6.30D-01 Max= 5.54D-01 + Root I= 12 Norm= 6.30D-01 Max= 5.24D-01 + Root I= 13 Norm= 7.06D-01 Max= 3.47D-01 + Root I= 14 Norm= 7.06D-01 Max= 3.92D-01 + New vectors created: 14 + + Right Eigenvector. + + Vector Nr. 81 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 82 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 83 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 84 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 85 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 86 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 87 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 88 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 89 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 90 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 91 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 92 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 93 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 94 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 94, NOld= 80, NNew= 14 + Right eigenvalues (eV) at iteration 7 + Root 1 = 7.950510765036 + Root 2 = 9.261921737180 + Root 3 = 13.317241907254 + Root 4 = 13.502769538078 + Root 5 = 16.397317603631 + Root 6 = 16.397317603631 + Root 7 = 17.222691554620 + Root 8 = 17.222691554620 + Root 9 = 18.818370477177 + Root 10 = 19.025056916409 + Right complex eigenvalues found among the MSek states: 4 + Norms of the Right Residuals + Root I= 1 Norm= 1.03D-05 Max= 1.46D-06 + Root I= 2 Norm= 3.92D-05 Max= 9.00D-06 + Root I= 3 Norm= 6.29D-05 Max= 1.11D-05 + Root I= 4 Norm= 6.34D-05 Max= 8.05D-06 + Root I= 5 Norm= 1.73D-05 Max= 2.96D-06 + Root I= 6 Norm= 1.73D-05 Max= 2.57D-06 + Root I= 7 Norm= 2.45D-05 Max= 3.62D-06 + Root I= 8 Norm= 2.45D-05 Max= 4.24D-06 + Root I= 9 Norm= 5.71D-04 Max= 8.49D-05 + Root I= 10 Norm= 7.91D-04 Max= 1.13D-04 + Root I= 11 Norm= 6.60D-01 Max= 4.81D-01 + Root I= 12 Norm= 6.60D-01 Max= 5.80D-01 + Root I= 13 Norm= 6.86D-01 Max= 4.00D-01 + Root I= 14 Norm= 6.86D-01 Max= 3.83D-01 + New vectors created: 14 + + Right Eigenvector. + + Vector Nr. 95 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 96 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 97 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 98 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 99 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 100 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 101 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 102 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 103 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 104 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 105 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 106 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 107 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 108 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 108, NOld= 94, NNew= 14 + Right eigenvalues (eV) at iteration 8 + Root 1 = 7.950510640845 + Root 2 = 9.261923903163 + Root 3 = 13.317240820220 + Root 4 = 13.502766899795 + Root 5 = 16.397316688732 + Root 6 = 16.397316688732 + Root 7 = 17.222688714733 + Root 8 = 17.222688714733 + Root 9 = 18.818375090090 + Root 10 = 19.025001702914 + Norms of the Right Residuals + Root I= 1 Norm= 1.28D-06 Max= 1.91D-07 + Root I= 2 Norm= 5.92D-06 Max= 1.11D-06 + Root I= 3 Norm= 1.15D-05 Max= 2.09D-06 + Root I= 4 Norm= 8.18D-06 Max= 1.37D-06 + Root I= 5 Norm= 2.43D-06 Max= 4.64D-07 + Root I= 6 Norm= 2.42D-06 Max= 3.81D-07 + Root I= 7 Norm= 2.38D-06 Max= 3.89D-07 + Root I= 8 Norm= 2.38D-06 Max= 4.06D-07 + Root I= 9 Norm= 8.24D-05 Max= 1.45D-05 + Root I= 10 Norm= 1.92D-04 Max= 2.94D-05 + New vectors created: 7 + + Right Eigenvector. + + Vector Nr. 109 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 110 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 111 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 112 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 113 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 114 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 115 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 115, NOld= 108, NNew= 7 + Right eigenvalues (eV) at iteration 9 + Root 1 = 7.950510643363 + Root 2 = 9.261923489576 + Root 3 = 13.317239886369 + Root 4 = 13.502767282908 + Root 5 = 16.397316718429 + Root 6 = 16.397316718661 + Root 7 = 17.222688632032 + Root 8 = 17.222688633663 + Root 9 = 18.818366330852 + Root 10 = 19.024998123985 + Norms of the Right Residuals + Root I= 1 Norm= 8.11D-07 Max= 1.50D-07 + Root I= 2 Norm= 3.03D-06 Max= 4.52D-07 + Root I= 3 Norm= 1.73D-06 Max= 3.11D-07 + Root I= 4 Norm= 4.38D-06 Max= 8.33D-07 + Root I= 5 Norm= 6.25D-07 Max= 1.07D-07 + Root I= 6 Norm= 6.52D-07 Max= 1.44D-07 + Root I= 7 Norm= 3.00D-07 Max= 4.13D-08 + Root I= 8 Norm= 3.30D-07 Max= 4.12D-08 + Root I= 9 Norm= 1.27D-05 Max= 1.93D-06 + Root I= 10 Norm= 4.31D-05 Max= 6.33D-06 + New vectors created: 6 + + Right Eigenvector. + + Vector Nr. 116 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 117 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 118 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 119 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 120 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 121 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 121, NOld= 115, NNew= 6 + Right eigenvalues (eV) at iteration 10 + Root 1 = 7.950510645354 + Root 2 = 9.261923133412 + Root 3 = 13.317239515585 + Root 4 = 13.502767302741 + Root 5 = 16.397316679825 + Root 6 = 16.397316680628 + Root 7 = 17.222688609149 + Root 8 = 17.222688609149 + Root 9 = 18.818365180596 + Root 10 = 19.024996861855 + Norms of the Right Residuals + Root I= 1 Norm= 8.18D-07 Max= 1.50D-07 + Root I= 2 Norm= 2.77D-06 Max= 4.60D-07 + Root I= 3 Norm= 8.05D-07 Max= 1.15D-07 + Root I= 4 Norm= 4.38D-06 Max= 8.40D-07 + Root I= 5 Norm= 1.61D-07 Max= 2.64D-08 + Root I= 6 Norm= 2.41D-07 Max= 3.08D-08 + Root I= 7 Norm= 2.00D-07 Max= 3.35D-08 + Root I= 8 Norm= 1.94D-07 Max= 3.02D-08 + Root I= 9 Norm= 1.59D-06 Max= 3.12D-07 + Root I= 10 Norm= 8.64D-06 Max= 1.19D-06 + New vectors created: 5 + + Right Eigenvector. + + Vector Nr. 122 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 123 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 124 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 125 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 126 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 126, NOld= 121, NNew= 5 + Right eigenvalues (eV) at iteration 11 + Root 1 = 7.950510645354 + Root 2 = 9.261923165590 + Root 3 = 13.317239485327 + Root 4 = 13.502767302741 + Root 5 = 16.397316678083 + Root 6 = 16.397316678461 + Root 7 = 17.222688607856 + Root 8 = 17.222688608045 + Root 9 = 18.818365180596 + Root 10 = 19.024996318642 + Norms of the Right Residuals + Root I= 1 Norm= 8.18D-07 Max= 1.50D-07 + Root I= 2 Norm= 2.77D-06 Max= 4.59D-07 + Root I= 3 Norm= 7.87D-07 Max= 1.18D-07 + Root I= 4 Norm= 4.38D-06 Max= 8.40D-07 + Root I= 5 Norm= 1.57D-07 Max= 2.99D-08 + Root I= 6 Norm= 1.80D-07 Max= 3.26D-08 + Root I= 7 Norm= 2.78D-07 Max= 4.64D-08 + Root I= 8 Norm= 2.83D-07 Max= 4.97D-08 + Root I= 9 Norm= 1.59D-06 Max= 3.12D-07 + Root I= 10 Norm= 1.64D-06 Max= 3.51D-07 + New vectors created: 4 + + Right Eigenvector. + + Vector Nr. 127 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 128 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 129 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 130 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 130, NOld= 126, NNew= 4 + Right eigenvalues (eV) at iteration 12 + Root 1 = 7.950510645354 + Root 2 = 9.261923165590 + Root 3 = 13.317239485327 + Root 4 = 13.502767302741 + Root 5 = 16.397316677570 + Root 6 = 16.397316678081 + Root 7 = 17.222688607078 + Root 8 = 17.222688607451 + Root 9 = 18.818365180596 + Root 10 = 19.024996318642 + Norms of the Right Residuals + Root I= 1 Norm= 8.18D-07 Max= 1.50D-07 + Root I= 2 Norm= 2.77D-06 Max= 4.59D-07 + Root I= 3 Norm= 7.87D-07 Max= 1.18D-07 + Root I= 4 Norm= 4.38D-06 Max= 8.40D-07 + Root I= 5 Norm= 1.62D-07 Max= 3.00D-08 + Root I= 6 Norm= 1.55D-07 Max= 2.28D-08 + Root I= 7 Norm= 1.24D-07 Max= 2.47D-08 + Root I= 8 Norm= 1.76D-07 Max= 3.47D-08 + Root I= 9 Norm= 1.59D-06 Max= 3.12D-07 + Root I= 10 Norm= 1.64D-06 Max= 3.51D-07 + New vectors created: 3 + + Right Eigenvector. + + Vector Nr. 131 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 132 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 133 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 133, NOld= 130, NNew= 3 + Right eigenvalues (eV) at iteration 13 + Root 1 = 7.950510645354 + Root 2 = 9.261923165590 + Root 3 = 13.317239485327 + Root 4 = 13.502767302741 + Root 5 = 16.397316677478 + Root 6 = 16.397316678084 + Root 7 = 17.222688606786 + Root 8 = 17.222688607468 + Root 9 = 18.818365180596 + Root 10 = 19.024996318642 + Norms of the Right Residuals + Root I= 1 Norm= 8.18D-07 Max= 1.50D-07 + Root I= 2 Norm= 2.77D-06 Max= 4.59D-07 + Root I= 3 Norm= 7.87D-07 Max= 1.18D-07 + Root I= 4 Norm= 4.38D-06 Max= 8.40D-07 + Root I= 5 Norm= 1.56D-07 Max= 2.90D-08 + Root I= 6 Norm= 1.52D-07 Max= 2.24D-08 + Root I= 7 Norm= 7.04D-08 Max= 1.07D-08 + Root I= 8 Norm= 1.43D-07 Max= 2.21D-08 + Root I= 9 Norm= 1.59D-06 Max= 3.12D-07 + Root I= 10 Norm= 1.64D-06 Max= 3.51D-07 + New vectors created: 0 + Final Eigenvalues for Irrep 1: + Root Hartree eV nm + 1 0.292175902781 7.950510645354 155.944936209159 + 2 0.340369428217 9.261923165590 133.864409502589 + 3 0.489399567240 13.317239485327 93.100516573726 + 4 0.496217589373 13.502767302741 91.821316891712 + 5 0.602590326223 16.397316677478 75.612485860139 + 6 0.602590326246 16.397316678084 75.612485857342 + 7 0.632922187827 17.222688606786 71.988869085834 + 8 0.632922187852 17.222688607468 71.988869082981 + 9 0.691562225467 18.818365180596 65.884675077855 + 10 0.699155780396 19.024996318642 65.169099360357 + + ============================================== + + EOM-CCSD transition properties + + ============================================== + + Excitation energies and oscillator strengths: + + ---------------------------------------------- + Excited State 1: Singlet-A 7.9505 eV 155.94 nm f=? + Right Eigenvector + Alpha Singles Amplitudes + I SymI A SymA Value + 1 1 2 1 -0.682254 + Beta Singles Amplitudes + I SymI A SymA Value + 1 1 2 1 -0.682254 + Alpha-Beta Doubles Amplitudes + I SymI J SymJ A SymA B SymB Value + 1 1 1 1 2 1 7 1 0.146809 + 1 1 1 1 7 1 2 1 0.146809 + + ---------------------------------------------- + Excited State 2: Singlet-A 9.2619 eV 133.86 nm f=? + Right Eigenvector + Alpha Singles Amplitudes + I SymI A SymA Value + 1 1 3 1 0.177901 + 1 1 7 1 0.156529 + Beta Singles Amplitudes + I SymI A SymA Value + 1 1 3 1 0.177901 + 1 1 7 1 0.156529 + Alpha-Beta Doubles Amplitudes + I SymI J SymJ A SymA B SymB Value + 1 1 1 1 2 1 2 1 -0.902495 + 1 1 1 1 2 1 4 1 -0.163516 + 1 1 1 1 4 1 2 1 -0.163516 + + ---------------------------------------------- + Excited State 3: Singlet-A 13.3172 eV 93.10 nm f=? + Right Eigenvector + Alpha Singles Amplitudes + I SymI A SymA Value + 1 1 3 1 -0.614153 + Beta Singles Amplitudes + I SymI A SymA Value + 1 1 3 1 -0.614153 + Alpha-Beta Doubles Amplitudes + I SymI J SymJ A SymA B SymB Value + 1 1 1 1 2 1 2 1 -0.317081 + 1 1 1 1 2 1 4 1 0.215929 + 1 1 1 1 4 1 2 1 0.215929 + 1 1 1 1 4 1 4 1 0.166101 + + ---------------------------------------------- + Excited State 4: Singlet-A 13.5028 eV 91.82 nm f=? + Right Eigenvector + Alpha Singles Amplitudes + I SymI A SymA Value + 1 1 4 1 0.566119 + Beta Singles Amplitudes + I SymI A SymA Value + 1 1 4 1 0.566119 + Alpha-Beta Doubles Amplitudes + I SymI J SymJ A SymA B SymB Value + 1 1 1 1 2 1 3 1 -0.400929 + 1 1 1 1 3 1 2 1 -0.400929 + + ---------------------------------------------- + Excited State 5: Singlet-A 16.3973 eV 75.61 nm f=? + Right Eigenvector + Alpha Singles Amplitudes + I SymI A SymA Value + 1 1 5 1 0.612451 + 1 1 6 1 0.247513 + Beta Singles Amplitudes + I SymI A SymA Value + 1 1 5 1 0.612451 + 1 1 6 1 0.247513 + Alpha-Beta Doubles Amplitudes + I SymI J SymJ A SymA B SymB Value + 1 1 1 1 2 1 8 1 -0.232679 + 1 1 1 1 8 1 2 1 -0.232679 + + ---------------------------------------------- + Excited State 6: Singlet-A 16.3973 eV 75.61 nm f=? + Right Eigenvector + Alpha Singles Amplitudes + I SymI A SymA Value + 1 1 6 1 -0.660550 + Beta Singles Amplitudes + I SymI A SymA Value + 1 1 6 1 -0.660550 + Alpha-Beta Doubles Amplitudes + I SymI J SymJ A SymA B SymB Value + 1 1 1 1 2 1 9 1 -0.212736 + 1 1 1 1 9 1 2 1 -0.212736 + + ---------------------------------------------- + Excited State 7: Singlet-A 17.2227 eV 71.99 nm f=? + Right Eigenvector + Alpha Singles Amplitudes + I SymI A SymA Value + 1 1 8 1 -0.451425 + Beta Singles Amplitudes + I SymI A SymA Value + 1 1 8 1 -0.451425 + Alpha-Beta Doubles Amplitudes + I SymI J SymJ A SymA B SymB Value + 1 1 1 1 2 1 5 1 0.458291 + 1 1 1 1 2 1 6 1 0.253469 + 1 1 1 1 4 1 5 1 0.113103 + 1 1 1 1 5 1 2 1 0.458291 + 1 1 1 1 5 1 4 1 0.113103 + 1 1 1 1 6 1 2 1 0.253469 + + ---------------------------------------------- + Excited State 8: Singlet-A 17.2227 eV 71.99 nm f=? + Right Eigenvector + Alpha Singles Amplitudes + I SymI A SymA Value + 1 1 8 1 -0.327254 + 1 1 9 1 -0.312915 + Beta Singles Amplitudes + I SymI A SymA Value + 1 1 8 1 -0.327254 + 1 1 9 1 -0.312915 + Alpha-Beta Doubles Amplitudes + I SymI J SymJ A SymA B SymB Value + 1 1 1 1 2 1 5 1 0.494567 + 1 1 1 1 2 1 6 1 -0.172281 + 1 1 1 1 4 1 5 1 0.122055 + 1 1 1 1 5 1 2 1 0.494567 + 1 1 1 1 5 1 4 1 0.122055 + 1 1 1 1 6 1 2 1 -0.172281 + + ---------------------------------------------- + Excited State 9: Singlet-A 18.8184 eV 65.88 nm f=? + Right Eigenvector + Alpha Singles Amplitudes + I SymI A SymA Value + 1 1 4 1 0.391919 + Beta Singles Amplitudes + I SymI A SymA Value + 1 1 4 1 0.391919 + Alpha-Beta Doubles Amplitudes + I SymI J SymJ A SymA B SymB Value + 1 1 1 1 2 1 3 1 0.516370 + 1 1 1 1 2 1 7 1 -0.161841 + 1 1 1 1 3 1 2 1 0.516370 + 1 1 1 1 3 1 4 1 0.157086 + 1 1 1 1 4 1 3 1 0.157086 + 1 1 1 1 4 1 7 1 -0.116363 + 1 1 1 1 7 1 2 1 -0.161841 + 1 1 1 1 7 1 4 1 -0.116363 + + ---------------------------------------------- + Excited State 10: Singlet-A 19.0250 eV 65.17 nm f=? + Right Eigenvector + Alpha Singles Amplitudes + I SymI A SymA Value + 1 1 3 1 0.131368 + 1 1 7 1 -0.581323 + Beta Singles Amplitudes + I SymI A SymA Value + 1 1 3 1 0.131368 + 1 1 7 1 -0.581323 + Alpha-Beta Doubles Amplitudes + I SymI J SymJ A SymA B SymB Value + 1 1 1 1 2 1 2 1 -0.243510 + 1 1 1 1 2 1 4 1 0.269141 + 1 1 1 1 2 1 10 1 0.120944 + 1 1 1 1 4 1 2 1 0.269141 + 1 1 1 1 4 1 4 1 0.187788 + 1 1 1 1 10 1 2 1 0.120944 + Total Energy, E(EOM-CCSD) = -0.328556603517 + SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=2 NState= 10 LETran= 350. + Discarding MO integrals. + Leave Link 913 at Fri Dec 4 12:44:23 2020, MaxMem= 33554432 cpu: 8.5 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l108.exe) + Variable Step Value + -------- ---- ----------- + 1 29 3.684966 + Leave Link 108 at Fri Dec 4 12:44:23 2020, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe) + --------------------------------------------------------------------------------------------------- + Z-MATRIX (ANGSTROMS AND DEGREES) + CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J + --------------------------------------------------------------------------------------------------- + 1 1 H + 2 2 H 1 1.950000( 1) + --------------------------------------------------------------------------------------------------- + Z-Matrix orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 0.000000 0.000000 1.950000 + --------------------------------------------------------------------- + Symmetry turned off by external request. + Stoichiometry H2 + Framework group D*H[C*(H.H)] + Deg. of freedom 1 + Full point group D*H NOp 8 + Rotational constants (GHZ): 0.0000000 263.7502171 263.7502171 + Leave Link 202 at Fri Dec 4 12:44:23 2020, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) + Standard basis: CC-pVQZ (6D, 10F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + 70 basis functions, 74 primitive gaussians, 70 cartesian basis functions + 1 alpha electrons 1 beta electrons + nuclear repulsion energy 0.2713729275 Hartrees. + IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 + IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 + NAtoms= 2 NActive= 2 NUniq= 2 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 1 integral format. + Two-electron integral symmetry is turned off. + Leave Link 301 at Fri Dec 4 12:44:23 2020, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + NBasis= 70 RedAO= T EigKep= 1.46D-03 NBF= 70 + NBsUse= 70 1.00D-06 EigRej= -1.00D+00 NBFU= 70 + Leave Link 302 at Fri Dec 4 12:44:23 2020, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l308.exe) + Leave Link 308 at Fri Dec 4 12:44:23 2020, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Fri Dec 4 12:44:23 2020, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) + Initial guess from the checkpoint file: "./Gau-33080.chk" + B after Tr= 0.000000 0.000000 0.047243 + Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. + Guess basis will be translated and rotated to current coordinates. + JPrj=2 DoOrth=T DoCkMO=T. + Generating alternative initial guess. + ExpMin= 8.99D-02 ExpMax= 8.26D+01 ExpMxC= 8.26D+01 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 + Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Harris En= -1.01678624457755 + Leave Link 401 at Fri Dec 4 12:44:23 2020, MaxMem= 33554432 cpu: 0.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe) + Closed shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + Two-electron integral symmetry not used. + Keep R1 ints in memory in canonical form, NReq=5071877. + IVT= 34094 IEndB= 34094 NGot= 33554432 MDV= 30431484 + LenX= 30431484 LenY= 30426143 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 2485 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + + Cycle 1 Pass 1 IDiag 1: + E=-0.932699024672394 + DIIS: error= 1.56D-03 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin=-0.932699024672394 IErMin= 1 ErrMin= 1.56D-03 + ErrMax= 1.56D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.42D-05 BMatP= 1.42D-05 + IDIUse=3 WtCom= 9.84D-01 WtEn= 1.56D-02 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 1.813 Goal= None Shift= 0.000 + GapD= 1.813 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. + RMSDP=6.66D-05 MaxDP=1.53D-03 OVMax= 3.51D-03 + + Cycle 2 Pass 1 IDiag 1: + E=-0.932724705829661 Delta-E= -0.000025681157 Rises=F Damp=F + DIIS: error= 2.43D-04 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin=-0.932724705829661 IErMin= 2 ErrMin= 2.43D-04 + ErrMax= 2.43D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.84D-07 BMatP= 1.42D-05 + IDIUse=3 WtCom= 9.98D-01 WtEn= 2.43D-03 + Coeff-Com: -0.153D+00 0.115D+01 + Coeff-En: 0.000D+00 0.100D+01 + Coeff: -0.153D+00 0.115D+01 + Gap= 0.356 Goal= None Shift= 0.000 + RMSDP=2.28D-05 MaxDP=5.08D-04 DE=-2.57D-05 OVMax= 9.28D-04 + + Cycle 3 Pass 1 IDiag 1: + E=-0.932725918966517 Delta-E= -0.000001213137 Rises=F Damp=F + DIIS: error= 2.35D-05 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin=-0.932725918966517 IErMin= 3 ErrMin= 2.35D-05 + ErrMax= 2.35D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.21D-09 BMatP= 3.84D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.263D-01-0.250D+00 0.122D+01 + Coeff: 0.263D-01-0.250D+00 0.122D+01 + Gap= 0.356 Goal= None Shift= 0.000 + RMSDP=4.87D-06 MaxDP=1.23D-04 DE=-1.21D-06 OVMax= 1.40D-04 + + Cycle 4 Pass 1 IDiag 1: + E=-0.932725941290722 Delta-E= -0.000000022324 Rises=F Damp=F + DIIS: error= 1.70D-06 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin=-0.932725941290722 IErMin= 4 ErrMin= 1.70D-06 + ErrMax= 1.70D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.84D-11 BMatP= 6.21D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.307D-02 0.326D-01-0.207D+00 0.118D+01 + Coeff: -0.307D-02 0.326D-01-0.207D+00 0.118D+01 + Gap= 0.356 Goal= None Shift= 0.000 + RMSDP=4.65D-07 MaxDP=1.22D-05 DE=-2.23D-08 OVMax= 9.15D-06 + + Cycle 5 Pass 1 IDiag 1: + E=-0.932725941395619 Delta-E= -0.000000000105 Rises=F Damp=F + DIIS: error= 6.86D-08 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin=-0.932725941395619 IErMin= 5 ErrMin= 6.86D-08 + ErrMax= 6.86D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.34D-14 BMatP= 3.84D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.277D-03-0.307D-02 0.204D-01-0.137D+00 0.112D+01 + Coeff: 0.277D-03-0.307D-02 0.204D-01-0.137D+00 0.112D+01 + Gap= 0.356 Goal= None Shift= 0.000 + RMSDP=1.58D-08 MaxDP=3.61D-07 DE=-1.05D-10 OVMax= 2.70D-07 + + Cycle 6 Pass 1 IDiag 1: + E=-0.932725941395740 Delta-E= 0.000000000000 Rises=F Damp=F + DIIS: error= 6.12D-09 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin=-0.932725941395740 IErMin= 6 ErrMin= 6.12D-09 + ErrMax= 6.12D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.55D-16 BMatP= 5.34D-14 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.339D-04 0.379D-03-0.255D-02 0.183D-01-0.184D+00 0.117D+01 + Coeff: -0.339D-04 0.379D-03-0.255D-02 0.183D-01-0.184D+00 0.117D+01 + Gap= 0.356 Goal= None Shift= 0.000 + RMSDP=1.08D-09 MaxDP=1.34D-08 DE=-1.20D-13 OVMax= 2.49D-08 + + SCF Done: E(RHF) = -0.932725941396 A.U. after 6 cycles + NFock= 6 Conv=0.11D-08 -V/T= 2.3936 + KE= 6.692903622127D-01 PE=-2.291869125572D+00 EE= 4.184798944820D-01 + Leave Link 502 at Fri Dec 4 12:44:24 2020, MaxMem= 33554432 cpu: 0.3 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) + Range of M.O.s used for correlation: 1 70 + NBasis= 70 NAE= 1 NBE= 1 NFC= 0 NFV= 0 + NROrb= 70 NOA= 1 NOB= 1 NVA= 69 NVB= 69 + + **** Warning!!: The largest alpha MO coefficient is 0.12494493D+02 + + Leave Link 801 at Fri Dec 4 12:44:24 2020, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l914.exe) + RHF ground state + Change in basis so generating new CIS guesses. + MDV= 33554432 DFT=F DoStab=F Mixed=F DoRPA=F DoScal=F NonHer=F + Keep R1, R2, and R3 ints in memory in canonical form, NReq=11207707. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 2485 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Making orbital integer symmetry assigments: + 40 initial guesses have been made. + Convergence on wavefunction: 0.001000000000000 + Davidson Disk Diagonalization: ConvIn= 1.00D-03 SkipCon=T Conv= 1.00D-03. + Max sub-space: 200 roots to seek: 40 dimension of matrix: 138 + Iteration 1 Dimension 40 NMult 0 NNew 40 + CISAX will form 40 AO SS matrices at one time. + NMat= 40 NSing= 40 JSym2X= 0. + Excitation Energies [eV] at current iteration: + Root 1 : 6.695313299979542 + Root 2 : 12.351941939534760 + Root 3 : 13.575686143870130 + Root 4 : 15.710731344335010 + Root 5 : 15.710731344335020 + Root 6 : 17.248029803482530 + Root 7 : 19.372422686245630 + Root 8 : 19.372422686245670 + Root 9 : 26.038961851800600 + Root 10 : 34.263699120010730 + Root 11 : 35.589362533288320 + Root 12 : 45.783453280747190 + Root 13 : 51.314542569878210 + Root 14 : 51.314542569878580 + Root 15 : 52.694590572287840 + Root 16 : 52.694590572288150 + Root 17 : 52.933561092338930 + Root 18 : 52.933561092339020 + Root 19 : 56.502866909294300 + Root 20 : 56.502866909294420 + Root 21 : 56.735034689828890 + Root 22 : 58.358056009419190 + Root 23 : 58.358056009419530 + Root 24 : 60.491007970394480 + Root 25 : 65.009772160055310 + Root 26 : 65.009772160055430 + Root 27 : 81.248207589403360 + Root 28 : 83.411418910711930 + Root 29 : 85.481150101395220 + Root 30 : 118.676668657585000 + Root 31 : 119.576914801815000 + Root 32 : 119.576914801816500 + Root 33 : 122.632715947526400 + Root 34 : 122.632715947528100 + Root 35 : 129.193733890647300 + Root 36 : 161.450624895889900 + Root 37 : 161.450624895889900 + Root 38 : 162.598331209608300 + Root 39 : 163.099138882864700 + Root 40 : 163.099138882866200 + Iteration 2 Dimension 63 NMult 40 NNew 23 + CISAX will form 23 AO SS matrices at one time. + NMat= 23 NSing= 23 JSym2X= 0. + Root 1 has converged. + Root 2 has converged. + Root 3 has converged. + Root 4 not converged, maximum delta is 0.216169729257039 + Root 5 not converged, maximum delta is 0.216169729257039 + Root 6 has converged. + Root 7 not converged, maximum delta is 0.151747834277772 + Root 8 not converged, maximum delta is 0.151747834277773 + Root 9 has converged. + Root 10 has converged. + Excitation Energies [eV] at current iteration: + Root 1 : 6.695271693690410 Change is -0.000041606289132 + Root 2 : 12.351905032841750 Change is -0.000036906693011 + Root 3 : 13.575620941224780 Change is -0.000065202645345 + Root 4 : 15.710720213647550 Change is -0.000011130687459 + Root 5 : 15.710720213647570 Change is -0.000011130687456 + Root 6 : 17.248011852116920 Change is -0.000017951365611 + Root 7 : 19.372411799385910 Change is -0.000010886859721 + Root 8 : 19.372411799386010 Change is -0.000010886859661 + Root 9 : 26.038929919624540 Change is -0.000031932176062 + Root 10 : 34.263567037332510 Change is -0.000132082678223 + Root 11 : 35.589256761862220 Change is -0.000105771426100 + Root 12 : 45.783361921992400 Change is -0.000091358754785 + Root 13 : 51.314479060166360 Change is -0.000063509711850 + Root 14 : 51.314479060166650 Change is -0.000063509711929 + Root 15 : 52.694493581411730 Change is -0.000096990876113 + Root 16 : 52.694493581412020 Change is -0.000096990876131 + Root 17 : 52.933437110456160 Change is -0.000123981882770 + Root 18 : 52.933437110456230 Change is -0.000123981882788 + Root 19 : 56.502738344912090 Change is -0.000128564382328 + Root 20 : 56.502738344912110 Change is -0.000128564382195 + Root 21 : 56.734946785976770 Change is -0.000087903852120 + Root 22 : 58.357869291811080 Change is -0.000186717608101 + Root 23 : 58.357869291811230 Change is -0.000186717608306 + Root 24 : 60.490900519486830 Change is -0.000107450907654 + Root 25 : 65.009569839234440 Change is -0.000202320820856 + Root 26 : 65.009569839234460 Change is -0.000202320820977 + Root 27 : 81.247950084304820 Change is -0.000257505098548 + Root 28 : 83.410747705369520 Change is -0.000671205342409 + Root 29 : 85.480448297248800 Change is -0.000701804146416 + Root 30 : 118.676187722819300 Change is -0.000480934765713 + Root 31 : 119.576430761033800 Change is -0.000484040781116 + Root 32 : 119.576430761035300 Change is -0.000484040781164 + Root 33 : 122.632223378339100 Change is -0.000492569187315 + Root 34 : 122.632223378340800 Change is -0.000492569187267 + Root 35 : 129.193285181255100 Change is -0.000448709392147 + Root 36 : 161.450621668961200 Change is -0.000003226928649 + Root 37 : 161.450621668961500 Change is -0.000003226928432 + Root 38 : 162.598280455384700 Change is -0.000050754223539 + Root 39 : 163.099136254400100 Change is -0.000002628464640 + Root 40 : 163.099136254401300 Change is -0.000002628464809 + Convergence achieved on expansion vectors. + *********************************************************************** + Excited states from singles matrix: + *********************************************************************** + + 1PDM for each excited state written to RWF 633 + Ground to excited state transition densities written to RWF 633 + Ground to excited state transition electric dipole moments (Au): + state X Y Z Dip. S. Osc. + 1 0.0000 0.0000 2.7089 7.3382 1.2037 + 2 0.0000 0.0000 0.0000 0.0000 0.0000 + 3 0.0000 0.0000 0.2316 0.0536 0.0178 + 4 1.1061 0.9973 0.0000 2.2180 0.8537 + 5 0.9973 -1.1061 0.0000 2.2180 0.8537 + 6 0.0000 0.0000 0.0000 0.0000 0.0000 + 7 0.0000 0.0000 0.0000 0.0000 0.0000 + 8 0.0000 0.0000 0.0000 0.0000 0.0000 + 9 0.0000 0.0000 0.3249 0.1055 0.0673 + 10 0.0000 0.0000 0.0000 0.0000 0.0000 + Ground to excited state transition velocity dipole moments (Au): + state X Y Z Dip. S. Osc. + 1 0.0000 0.0000 -0.3201 0.1024 0.2776 + 2 0.0000 0.0000 0.0000 0.0000 0.0000 + 3 0.0000 0.0000 0.0616 0.0038 0.0051 + 4 -0.4529 -0.4084 0.0000 0.3719 0.4294 + 5 -0.4084 0.4529 0.0000 0.3719 0.4294 + 6 0.0000 0.0000 0.0000 0.0000 0.0000 + 7 0.0000 0.0000 0.0000 0.0000 0.0000 + 8 0.0000 0.0000 0.0000 0.0000 0.0000 + 9 0.0000 0.0000 -0.3124 0.0976 0.0680 + 10 0.0000 0.0000 0.0000 0.0000 0.0000 + Ground to excited state transition magnetic dipole moments (Au): + state X Y Z + 1 0.0000 0.0000 0.0000 + 2 0.0000 0.0000 0.0000 + 3 0.0000 0.0000 0.0000 + 4 0.7524 -0.8345 0.0000 + 5 -0.8345 -0.7524 0.0000 + 6 0.0000 0.0000 0.0000 + 7 -0.8314 -0.0427 0.0000 + 8 -0.0427 0.8314 0.0000 + 9 0.0000 0.0000 0.0000 + 10 0.0000 0.0000 0.0000 + Ground to excited state transition velocity quadrupole moments (Au): + state XX YY ZZ XY XZ YZ + 1 0.0000 0.0000 -1.1795 0.0000 0.0000 0.0000 + 2 -0.8999 -0.8999 -0.7427 0.0000 0.0000 0.0000 + 3 0.0000 0.0000 0.2270 0.0000 0.0000 0.0000 + 4 0.0000 0.0000 0.0000 0.0000 -0.8345 -0.7524 + 5 0.0000 0.0000 0.0000 0.0000 -0.7524 0.8345 + 6 -0.2152 -0.2152 2.1954 0.0000 0.0000 0.0000 + 7 0.0000 0.0000 0.0000 0.0000 -0.0735 1.4319 + 8 0.0000 0.0000 0.0000 0.0000 1.4319 0.0735 + 9 0.0000 0.0000 -1.1512 0.0000 0.0000 0.0000 + 10 0.1324 0.1324 0.2978 0.0000 0.0000 0.0000 + <0|del|b> * + <0|del|b> * + Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss) + state XX YY ZZ R(velocity) E-M Angle + 1 0.0000 0.0000 0.0000 0.0000 90.00 + 2 0.0000 0.0000 0.0000 0.0000 90.00 + 3 0.0000 0.0000 0.0000 0.0000 90.00 + 4 0.0000 0.0000 0.0000 0.0000 90.00 + 5 0.0000 0.0000 0.0000 0.0000 90.00 + 6 0.0000 0.0000 0.0000 0.0000 90.00 + 7 0.0000 0.0000 0.0000 0.0000 90.00 + 8 0.0000 0.0000 0.0000 0.0000 90.00 + 9 0.0000 0.0000 0.0000 0.0000 90.00 + 10 0.0000 0.0000 0.0000 0.0000 90.00 + 1/2[<0|r|b>* + (<0|rxdel|b>*)*] + Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss) + state XX YY ZZ R(length) + 1 0.0000 0.0000 0.0000 0.0000 + 2 0.0000 0.0000 0.0000 0.0000 + 3 0.0000 0.0000 0.0000 0.0000 + 4 -588.5460 588.5452 0.0000 -0.0003 + 5 588.5452 -588.5460 0.0000 -0.0003 + 6 0.0000 0.0000 0.0000 0.0000 + 7 0.0000 0.0000 0.0000 0.0000 + 8 0.0000 0.0000 0.0000 0.0000 + 9 0.0000 0.0000 0.0000 0.0000 + 10 0.0000 0.0000 0.0000 0.0000 + 1/2[<0|del|b>* + (<0|r|b>*)*] (Au) + state X Y Z Dip. S. Osc.(frdel) + 1 0.0000 0.0000 -0.8671 0.8671 0.5780 + 2 0.0000 0.0000 0.0000 0.0000 0.0000 + 3 0.0000 0.0000 0.0143 -0.0143 -0.0095 + 4 -0.5010 -0.4073 0.0000 0.9083 0.6055 + 5 -0.4073 -0.5010 0.0000 0.9083 0.6055 + 6 0.0000 0.0000 0.0000 0.0000 0.0000 + 7 0.0000 0.0000 0.0000 0.0000 0.0000 + 8 0.0000 0.0000 0.0000 0.0000 0.0000 + 9 0.0000 0.0000 -0.1015 0.1015 0.0677 + 10 0.0000 0.0000 0.0000 0.0000 0.0000 + + Excitation energies and oscillator strengths: + + Excited state symmetry could not be determined. + Excited State 1: Singlet-?Sym 6.6953 eV 185.18 nm f=1.2037 =0.000 + 1 -> 2 0.70196 + + Excited state symmetry could not be determined. + Excited State 2: Singlet-?Sym 12.3519 eV 100.38 nm f=0.0000 =0.000 + 1 -> 3 0.70676 + + Excited state symmetry could not be determined. + Excited State 3: Singlet-?Sym 13.5756 eV 91.33 nm f=0.0178 =0.000 + 1 -> 4 0.70183 + + Excited state symmetry could not be determined. + Excited State 4: Singlet-?Sym 15.7107 eV 78.92 nm f=0.8537 =0.000 + 1 -> 5 0.17202 + 1 -> 6 0.68581 + + Excited state symmetry could not be determined. + Excited State 5: Singlet-?Sym 15.7107 eV 78.92 nm f=0.8537 =0.000 + 1 -> 5 0.68581 + 1 -> 6 -0.17202 + + Excited state symmetry could not be determined. + Excited State 6: Singlet-?Sym 17.2480 eV 71.88 nm f=0.0000 =0.000 + 1 -> 7 0.70632 + + Excited state symmetry could not be determined. + Excited State 7: Singlet-?Sym 19.3724 eV 64.00 nm f=0.0000 =0.000 + 1 -> 8 0.70533 + + Excited state symmetry could not be determined. + Excited State 8: Singlet-?Sym 19.3724 eV 64.00 nm f=0.0000 =0.000 + 1 -> 9 0.70533 + + Excited state symmetry could not be determined. + Excited State 9: Singlet-?Sym 26.0389 eV 47.61 nm f=0.0673 =0.000 + 1 -> 10 0.70546 + + Excited state symmetry could not be determined. + Excited State 10: Singlet-?Sym 34.2636 eV 36.19 nm f=0.0000 =0.000 + 1 -> 11 0.70632 + This state for optimization and/or second-order correction. + Total Energy, E(CIS) = 0.326437032932 + Copying the excited state density for this state as the 1-particle RhoCI density. + SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 10 LETran= 190. + Leave Link 914 at Fri Dec 4 12:44:25 2020, MaxMem= 33554432 cpu: 0.6 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) + Windowed orbitals will be sorted by symmetry type. + Range of M.O.s used for correlation: 1 70 + NBasis= 70 NAE= 1 NBE= 1 NFC= 0 NFV= 0 + NROrb= 70 NOA= 1 NOB= 1 NVA= 69 NVB= 69 + + **** Warning!!: The largest alpha MO coefficient is 0.12494493D+02 + + Leave Link 801 at Fri Dec 4 12:44:25 2020, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe) + Closed-shell transformation, MDV= 33554432 ITran=4 ISComp=1. + Semi-Direct transformation. + ModeAB= 2 MOrb= 1 LenV= 33275837 + LASXX= 166635 LTotXX= 166635 LenRXX= 166635 + LTotAB= 173881 MaxLAS= 173950 LenRXY= 173950 + NonZer= 333270 LenScr= 917504 LnRSAI= 0 + LnScr1= 0 LExtra= 0 Total= 1258089 + MaxDsk= -1 SrtSym= F ITran= 4 + DoSDTr: NPSUse= 1 + JobTyp=0 Pass 1: I= 1 to 1. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Complete sort for second half transformation. + Second half transformation complete. + Spin components of T(2) and E(2): + alpha-alpha T2 = 0.0000000000D+00 E2= 0.0000000000D+00 + alpha-beta T2 = 0.5155360792D-01 E2= -0.5173744500D-01 + beta-beta T2 = 0.0000000000D+00 E2= 0.0000000000D+00 + ANorm= 0.1025452879D+01 + E2 = -0.5173744500D-01 EUMP2 = -0.98446338639398D+00 + Leave Link 804 at Fri Dec 4 12:44:25 2020, MaxMem= 33554432 cpu: 0.3 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe) + CIDS: MDV= 33554432. + IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0 + Using DD3R+UMP44R for 1st iteration, S=T. + Using DD4RQ for 2nd and later iterations. + Keep R2 and R3 ints in memory in canonical form, NReq=8119048. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 2485 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Coupled Cluster theory with single and double substitutions + =========================================================== + Iterations= 50 Convergence= 0.100D-07 + Iteration Nr. 1 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + MP4(R+Q)= 0.26672520D-02 + Maximum subspace dimension= 5 + Norm of the A-vectors is 1.1449466D-01 conv= 1.00D-06. + RLE energy= -0.0728341696 + E3= -0.17714967D-01 EUMP3= -0.10021783538D+01 + E4(DQ)= -0.95534051D-02 UMP4(DQ)= -0.10117317588D+01 + E4(SDQ)= -0.11481502D-01 UMP4(SDQ)= -0.10136598558D+01 + VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: + DE(Corr)= -0.66723518E-01 E(Corr)= -0.99944945944 + NORM(A)= 0.10676970D+01 + Iteration Nr. 2 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Norm of the A-vectors is 5.8722638D-02 conv= 1.00D-06. + RLE energy= -0.0932299704 + DE(Corr)= -0.81577378E-01 E(CORR)= -1.0143033199 Delta=-1.49D-02 + NORM(A)= 0.11227214D+01 + Iteration Nr. 3 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Norm of the A-vectors is 7.9431852D-03 conv= 1.00D-06. + RLE energy= -0.0906889289 + DE(Corr)= -0.91668909E-01 E(CORR)= -1.0243948503 Delta=-1.01D-02 + NORM(A)= 0.11178784D+01 + Iteration Nr. 4 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Norm of the A-vectors is 3.4759875D-03 conv= 1.00D-06. + RLE energy= -0.0919143788 + DE(Corr)= -0.91209337E-01 E(CORR)= -1.0239352783 Delta= 4.60D-04 + NORM(A)= 0.11217651D+01 + Iteration Nr. 5 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Norm of the A-vectors is 6.6240175D-04 conv= 1.00D-06. + RLE energy= -0.0916862180 + DE(Corr)= -0.91814387E-01 E(CORR)= -1.0245403283 Delta=-6.05D-04 + NORM(A)= 0.11210530D+01 + Iteration Nr. 6 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Norm of the A-vectors is 1.0119800D-04 conv= 1.00D-06. + RLE energy= -0.0917111499 + DE(Corr)= -0.91699588E-01 E(CORR)= -1.0244255296 Delta= 1.15D-04 + NORM(A)= 0.11211382D+01 + Iteration Nr. 7 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Norm of the A-vectors is 1.4088482D-05 conv= 1.00D-06. + RLE energy= -0.0917152296 + DE(Corr)= -0.91713630E-01 E(CORR)= -1.0244395717 Delta=-1.40D-05 + NORM(A)= 0.11211494D+01 + Iteration Nr. 8 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Norm of the A-vectors is 1.1470120D-06 conv= 1.00D-06. + RLE energy= -0.0917150611 + DE(Corr)= -0.91715142E-01 E(CORR)= -1.0244410834 Delta=-1.51D-06 + NORM(A)= 0.11211491D+01 + Iteration Nr. 9 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Norm of the A-vectors is 4.7291358D-07 conv= 1.00D-06. + RLE energy= -0.0917151518 + DE(Corr)= -0.91715107E-01 E(CORR)= -1.0244410482 Delta= 3.52D-08 + NORM(A)= 0.11211494D+01 + Iteration Nr. 10 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Norm of the A-vectors is 9.0313761D-08 conv= 1.00D-06. + RLE energy= -0.0917151541 + DE(Corr)= -0.91715151E-01 E(CORR)= -1.0244410920 Delta=-4.38D-08 + NORM(A)= 0.11211494D+01 + Iteration Nr. 11 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Norm of the A-vectors is 1.8577229D-08 conv= 1.00D-06. + RLE energy= -0.0917151539 + DE(Corr)= -0.91715154E-01 E(CORR)= -1.0244410954 Delta=-3.42D-09 + NORM(A)= 0.11211494D+01 + CI/CC converged in 11 iterations to DelEn=-3.42D-09 Conv= 1.00D-08 ErrA1= 1.86D-08 Conv= 1.00D-06 + Dominant configurations: + *********************** + Spin Case I J A B Value + ABAB 1 1 2 2 -0.445465D+00 + ABAB 1 1 2 4 -0.135138D+00 + ABAB 1 1 4 2 -0.135138D+00 + Largest amplitude= 4.45D-01 + + Z-AMPLITUDE ITERATIONS + + + ====================================== + + EOM-CCSD + + ====================================== + + Processing Closed Shell Singlets + + ***************************************************** + Starting Irrep 1 + Dimension of the space: + Singles AA= 69, Singles BB= 69, Doubles AA= 0, + Doubles AB= 4761, Doubles BB= 0, Total= 4830 + EnOnly = T DoTwo = F, DoSame = F, DoRgt = T, DoLft = F, DoTrip = F, + MSek = 10, InMSek = 10, MConv = 10, MaxMI = 200, Conv = 1.00D-05 + + Right Eigenvector. + + Vector Nr. 1 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 2 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 3 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 4 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 5 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 6 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 7 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 8 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 9 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 10 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 10, NOld= 0, NNew= 10 + Right eigenvalues (eV) at iteration 1 + Root 1 = 9.305961048345 + Root 2 = 14.666768236248 + Root 3 = 16.158123009828 + Root 4 = 18.067135717259 + Root 5 = 18.067135717259 + Root 6 = 19.690316424650 + Root 7 = 21.796181913836 + Root 8 = 21.796181913836 + Root 9 = 28.499523389513 + Root 10 = 36.789958804392 + Right complex eigenvalues found among the MSek states: 4 + Norms of the Right Residuals + Root I= 1 Norm= 4.46D-01 Max= 1.22D-01 + Root I= 2 Norm= 3.44D-01 Max= 1.04D-01 + Root I= 3 Norm= 4.59D-01 Max= 1.11D-01 + Root I= 4 Norm= 3.45D-01 Max= 1.09D-01 + Root I= 5 Norm= 3.45D-01 Max= 1.33D-01 + Root I= 6 Norm= 3.94D-01 Max= 1.49D-01 + Root I= 7 Norm= 3.58D-01 Max= 1.34D-01 + Root I= 8 Norm= 3.58D-01 Max= 1.21D-01 + Root I= 9 Norm= 3.73D-01 Max= 1.27D-01 + Root I= 10 Norm= 5.34D-01 Max= 1.44D-01 + Root I= 11 Norm= 7.94D-01 Max= 6.93D-01 + Root I= 12 Norm= 7.94D-01 Max= 5.09D-01 + Root I= 13 Norm= 8.88D-01 Max= 7.43D-01 + Root I= 14 Norm= 8.88D-01 Max= 7.99D-01 + New vectors created: 14 + + Right Eigenvector. + + Vector Nr. 11 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 12 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 13 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 14 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 15 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 16 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 17 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 18 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 19 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 20 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 21 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 22 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 23 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 24 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 24, NOld= 10, NNew= 14 + Right eigenvalues (eV) at iteration 2 + Root 1 = 7.994410192119 + Root 2 = 9.934702537968 + Root 3 = 13.498668566622 + Root 4 = 13.900324090224 + Root 5 = 16.532961298244 + Root 6 = 16.532961298244 + Root 7 = 17.504313180986 + Root 8 = 17.504313180986 + Root 9 = 20.275851801845 + Root 10 = 21.995098571585 + Right complex eigenvalues found among the MSek states: 4 + Norms of the Right Residuals + Root I= 1 Norm= 1.59D-01 Max= 2.33D-02 + Root I= 2 Norm= 2.66D-01 Max= 4.21D-02 + Root I= 3 Norm= 1.78D-01 Max= 2.86D-02 + Root I= 4 Norm= 2.09D-01 Max= 5.19D-02 + Root I= 5 Norm= 9.93D-02 Max= 4.10D-02 + Root I= 6 Norm= 9.93D-02 Max= 3.80D-02 + Root I= 7 Norm= 1.45D-01 Max= 7.46D-02 + Root I= 8 Norm= 1.45D-01 Max= 7.96D-02 + Root I= 9 Norm= 3.58D-01 Max= 1.14D-01 + Root I= 10 Norm= 2.87D-01 Max= 8.47D-02 + Root I= 11 Norm= 6.26D-01 Max= 5.18D-01 + Root I= 12 Norm= 6.26D-01 Max= 4.88D-01 + Root I= 13 Norm= 6.89D-01 Max= 3.72D-01 + Root I= 14 Norm= 6.89D-01 Max= 3.61D-01 + New vectors created: 14 + + Right Eigenvector. + + Vector Nr. 25 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 26 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 27 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 28 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 29 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 30 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 31 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 32 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 33 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 34 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 35 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 36 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 37 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 38 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 38, NOld= 24, NNew= 14 + Right eigenvalues (eV) at iteration 3 + Root 1 = 7.911728819153 + Root 2 = 9.099899452475 + Root 3 = 13.303786830305 + Root 4 = 13.425407980226 + Root 5 = 16.390559194447 + Root 6 = 16.390559194447 + Root 7 = 17.093690322922 + Root 8 = 17.093690322922 + Root 9 = 19.033417286100 + Root 10 = 19.144650422575 + Right complex eigenvalues found among the MSek states: 4 + Norms of the Right Residuals + Root I= 1 Norm= 3.22D-02 Max= 4.98D-03 + Root I= 2 Norm= 6.13D-02 Max= 1.09D-02 + Root I= 3 Norm= 5.90D-02 Max= 1.36D-02 + Root I= 4 Norm= 7.21D-02 Max= 1.44D-02 + Root I= 5 Norm= 2.84D-02 Max= 7.88D-03 + Root I= 6 Norm= 2.84D-02 Max= 6.49D-03 + Root I= 7 Norm= 3.77D-02 Max= 9.31D-03 + Root I= 8 Norm= 3.77D-02 Max= 8.49D-03 + Root I= 9 Norm= 1.47D-01 Max= 3.46D-02 + Root I= 10 Norm= 1.96D-01 Max= 4.25D-02 + Root I= 11 Norm= 6.40D-01 Max= 4.47D-01 + Root I= 12 Norm= 6.40D-01 Max= 5.43D-01 + Root I= 13 Norm= 6.50D-01 Max= 3.20D-01 + Root I= 14 Norm= 6.50D-01 Max= 3.38D-01 + New vectors created: 14 + + Right Eigenvector. + + Vector Nr. 39 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 40 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 41 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 42 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 43 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 44 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 45 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 46 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 47 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 48 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 49 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 50 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 51 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 52 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 52, NOld= 38, NNew= 14 + Right eigenvalues (eV) at iteration 4 + Root 1 = 7.910606752234 + Root 2 = 9.070250511133 + Root 3 = 13.293771132459 + Root 4 = 13.399883219661 + Root 5 = 16.385379498824 + Root 6 = 16.385379498824 + Root 7 = 17.076107104681 + Root 8 = 17.076107104681 + Root 9 = 18.744945403939 + Root 10 = 18.867391939427 + Right complex eigenvalues found among the MSek states: 4 + Norms of the Right Residuals + Root I= 1 Norm= 4.25D-03 Max= 7.67D-04 + Root I= 2 Norm= 1.05D-02 Max= 2.62D-03 + Root I= 3 Norm= 1.20D-02 Max= 3.39D-03 + Root I= 4 Norm= 1.50D-02 Max= 2.73D-03 + Root I= 5 Norm= 5.37D-03 Max= 9.70D-04 + Root I= 6 Norm= 5.37D-03 Max= 1.05D-03 + Root I= 7 Norm= 8.58D-03 Max= 2.64D-03 + Root I= 8 Norm= 8.58D-03 Max= 2.07D-03 + Root I= 9 Norm= 5.29D-02 Max= 7.92D-03 + Root I= 10 Norm= 5.87D-02 Max= 1.16D-02 + Root I= 11 Norm= 6.38D-01 Max= 3.99D-01 + Root I= 12 Norm= 6.38D-01 Max= 5.13D-01 + Root I= 13 Norm= 7.33D-01 Max= 3.69D-01 + Root I= 14 Norm= 7.33D-01 Max= 4.07D-01 + New vectors created: 14 + + Right Eigenvector. + + Vector Nr. 53 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 54 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 55 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 56 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 57 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 58 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 59 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 60 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 61 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 62 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 63 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 64 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 65 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 66 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 66, NOld= 52, NNew= 14 + Right eigenvalues (eV) at iteration 5 + Root 1 = 7.910343675326 + Root 2 = 9.068494116791 + Root 3 = 13.292371992854 + Root 4 = 13.395069291231 + Root 5 = 16.383324986143 + Root 6 = 16.383324986143 + Root 7 = 17.072762009392 + Root 8 = 17.072762009392 + Root 9 = 18.732987430089 + Root 10 = 18.838506240971 + Right complex eigenvalues found among the MSek states: 4 + Norms of the Right Residuals + Root I= 1 Norm= 5.50D-04 Max= 9.77D-05 + Root I= 2 Norm= 1.73D-03 Max= 4.62D-04 + Root I= 3 Norm= 2.19D-03 Max= 5.73D-04 + Root I= 4 Norm= 2.83D-03 Max= 4.25D-04 + Root I= 5 Norm= 9.61D-04 Max= 2.22D-04 + Root I= 6 Norm= 9.61D-04 Max= 2.18D-04 + Root I= 7 Norm= 1.79D-03 Max= 2.85D-04 + Root I= 8 Norm= 1.79D-03 Max= 3.20D-04 + Root I= 9 Norm= 1.21D-02 Max= 2.46D-03 + Root I= 10 Norm= 1.58D-02 Max= 3.92D-03 + Root I= 11 Norm= 6.12D-01 Max= 5.12D-01 + Root I= 12 Norm= 6.12D-01 Max= 5.22D-01 + Root I= 13 Norm= 7.38D-01 Max= 3.74D-01 + Root I= 14 Norm= 7.38D-01 Max= 4.34D-01 + New vectors created: 14 + + Right Eigenvector. + + Vector Nr. 67 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 68 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 69 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 70 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 71 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 72 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 73 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 74 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 75 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 76 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 77 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 78 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 79 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 80 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 80, NOld= 66, NNew= 14 + Right eigenvalues (eV) at iteration 6 + Root 1 = 7.910279166465 + Root 2 = 9.068318681786 + Root 3 = 13.292430279577 + Root 4 = 13.394522784372 + Root 5 = 16.382933729850 + Root 6 = 16.382933729850 + Root 7 = 17.072215531587 + Root 8 = 17.072215531587 + Root 9 = 18.733446209065 + Root 10 = 18.833530491544 + Right complex eigenvalues found among the MSek states: 4 + Norms of the Right Residuals + Root I= 1 Norm= 7.91D-05 Max= 1.24D-05 + Root I= 2 Norm= 2.01D-04 Max= 5.61D-05 + Root I= 3 Norm= 3.50D-04 Max= 5.81D-05 + Root I= 4 Norm= 3.75D-04 Max= 5.92D-05 + Root I= 5 Norm= 1.45D-04 Max= 2.16D-05 + Root I= 6 Norm= 1.45D-04 Max= 2.54D-05 + Root I= 7 Norm= 2.72D-04 Max= 4.50D-05 + Root I= 8 Norm= 2.72D-04 Max= 3.89D-05 + Root I= 9 Norm= 2.63D-03 Max= 5.47D-04 + Root I= 10 Norm= 3.33D-03 Max= 4.64D-04 + Root I= 11 Norm= 6.56D-01 Max= 5.69D-01 + Root I= 12 Norm= 6.56D-01 Max= 5.15D-01 + Root I= 13 Norm= 6.91D-01 Max= 3.48D-01 + Root I= 14 Norm= 6.91D-01 Max= 3.59D-01 + New vectors created: 14 + + Right Eigenvector. + + Vector Nr. 81 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 82 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 83 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 84 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 85 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 86 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 87 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 88 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 89 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 90 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 91 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 92 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 93 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 94 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 94, NOld= 80, NNew= 14 + Right eigenvalues (eV) at iteration 7 + Root 1 = 7.910273692684 + Root 2 = 9.068335006342 + Root 3 = 13.292440032235 + Root 4 = 13.394470658051 + Root 5 = 16.382933991186 + Root 6 = 16.382933991186 + Root 7 = 17.072240175525 + Root 8 = 17.072240175525 + Root 9 = 18.733304678471 + Root 10 = 18.833001631367 + Right complex eigenvalues found among the MSek states: 2 + Norms of the Right Residuals + Root I= 1 Norm= 9.37D-06 Max= 1.39D-06 + Root I= 2 Norm= 4.17D-05 Max= 9.19D-06 + Root I= 3 Norm= 6.20D-05 Max= 1.06D-05 + Root I= 4 Norm= 6.44D-05 Max= 8.24D-06 + Root I= 5 Norm= 1.62D-05 Max= 2.64D-06 + Root I= 6 Norm= 1.62D-05 Max= 2.73D-06 + Root I= 7 Norm= 2.16D-05 Max= 3.46D-06 + Root I= 8 Norm= 2.16D-05 Max= 3.62D-06 + Root I= 9 Norm= 5.86D-04 Max= 9.73D-05 + Root I= 10 Norm= 7.67D-04 Max= 1.16D-04 + Root I= 11 Norm= 6.18D-01 Max= 4.46D-01 + Root I= 12 Norm= 6.18D-01 Max= 3.91D-01 + New vectors created: 12 + + Right Eigenvector. + + Vector Nr. 95 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 96 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 97 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 98 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 99 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 100 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 101 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 102 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 103 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 104 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 105 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 106 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 106, NOld= 94, NNew= 12 + Right eigenvalues (eV) at iteration 8 + Root 1 = 7.910273596573 + Root 2 = 9.068338164567 + Root 3 = 13.292441450712 + Root 4 = 13.394468433464 + Root 5 = 16.382933096116 + Root 6 = 16.382933096116 + Root 7 = 17.072237837135 + Root 8 = 17.072237837410 + Root 9 = 18.733322307666 + Root 10 = 18.832956040681 + Norms of the Right Residuals + Root I= 1 Norm= 1.16D-06 Max= 1.65D-07 + Root I= 2 Norm= 5.97D-06 Max= 1.07D-06 + Root I= 3 Norm= 9.83D-06 Max= 1.65D-06 + Root I= 4 Norm= 8.57D-06 Max= 1.42D-06 + Root I= 5 Norm= 2.70D-06 Max= 5.09D-07 + Root I= 6 Norm= 2.68D-06 Max= 4.84D-07 + Root I= 7 Norm= 1.99D-06 Max= 3.30D-07 + Root I= 8 Norm= 2.00D-06 Max= 2.87D-07 + Root I= 9 Norm= 8.77D-05 Max= 1.48D-05 + Root I= 10 Norm= 1.72D-04 Max= 2.34D-05 + New vectors created: 7 + + Right Eigenvector. + + Vector Nr. 107 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 108 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 109 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 110 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 111 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 112 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 113 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 113, NOld= 106, NNew= 7 + Right eigenvalues (eV) at iteration 9 + Root 1 = 7.910273598942 + Root 2 = 9.068337427481 + Root 3 = 13.292440540847 + Root 4 = 13.394468843938 + Root 5 = 16.382933083774 + Root 6 = 16.382933084587 + Root 7 = 17.072237750398 + Root 8 = 17.072237750639 + Root 9 = 18.733310475991 + Root 10 = 18.832956544912 + Norms of the Right Residuals + Root I= 1 Norm= 7.35D-07 Max= 1.44D-07 + Root I= 2 Norm= 1.01D-06 Max= 1.71D-07 + Root I= 3 Norm= 6.21D-06 Max= 8.42D-07 + Root I= 4 Norm= 4.54D-06 Max= 8.93D-07 + Root I= 5 Norm= 5.89D-07 Max= 1.36D-07 + Root I= 6 Norm= 6.37D-07 Max= 1.11D-07 + Root I= 7 Norm= 3.89D-07 Max= 4.70D-08 + Root I= 8 Norm= 3.93D-07 Max= 5.02D-08 + Root I= 9 Norm= 1.37D-05 Max= 2.16D-06 + Root I= 10 Norm= 3.78D-05 Max= 5.61D-06 + New vectors created: 6 + + Right Eigenvector. + + Vector Nr. 114 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 115 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 116 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 117 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 118 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 119 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 119, NOld= 113, NNew= 6 + Right eigenvalues (eV) at iteration 10 + Root 1 = 7.910273600392 + Root 2 = 9.068337269593 + Root 3 = 13.292440453034 + Root 4 = 13.394468850732 + Root 5 = 16.382933032965 + Root 6 = 16.382933035468 + Root 7 = 17.072237722636 + Root 8 = 17.072237728437 + Root 9 = 18.733309143681 + Root 10 = 18.832956500749 + Norms of the Right Residuals + Root I= 1 Norm= 7.40D-07 Max= 1.44D-07 + Root I= 2 Norm= 4.74D-07 Max= 1.01D-07 + Root I= 3 Norm= 6.14D-06 Max= 8.45D-07 + Root I= 4 Norm= 4.53D-06 Max= 8.97D-07 + Root I= 5 Norm= 1.61D-07 Max= 2.72D-08 + Root I= 6 Norm= 2.14D-07 Max= 3.47D-08 + Root I= 7 Norm= 1.37D-07 Max= 1.89D-08 + Root I= 8 Norm= 2.20D-07 Max= 2.81D-08 + Root I= 9 Norm= 1.51D-06 Max= 3.02D-07 + Root I= 10 Norm= 6.86D-06 Max= 1.03D-06 + New vectors created: 5 + + Right Eigenvector. + + Vector Nr. 120 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 121 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 122 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 123 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 124 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 124, NOld= 119, NNew= 5 + Right eigenvalues (eV) at iteration 11 + Root 1 = 7.910273600392 + Root 2 = 9.068337235818 + Root 3 = 13.292440461462 + Root 4 = 13.394468850732 + Root 5 = 16.382933030059 + Root 6 = 16.382933031332 + Root 7 = 17.072237719477 + Root 8 = 17.072237722319 + Root 9 = 18.733309143681 + Root 10 = 18.832956085595 + Norms of the Right Residuals + Root I= 1 Norm= 7.40D-07 Max= 1.44D-07 + Root I= 2 Norm= 4.48D-07 Max= 7.89D-08 + Root I= 3 Norm= 6.14D-06 Max= 8.44D-07 + Root I= 4 Norm= 4.53D-06 Max= 8.97D-07 + Root I= 5 Norm= 1.41D-07 Max= 2.79D-08 + Root I= 6 Norm= 1.57D-07 Max= 1.90D-08 + Root I= 7 Norm= 1.37D-07 Max= 1.86D-08 + Root I= 8 Norm= 1.63D-07 Max= 2.30D-08 + Root I= 9 Norm= 1.51D-06 Max= 3.02D-07 + Root I= 10 Norm= 1.24D-06 Max= 2.90D-07 + New vectors created: 1 + + Right Eigenvector. + + Vector Nr. 125 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 125, NOld= 124, NNew= 1 + Right eigenvalues (eV) at iteration 12 + Root 1 = 7.910273600392 + Root 2 = 9.068337235818 + Root 3 = 13.292440461462 + Root 4 = 13.394468850732 + Root 5 = 16.382933029363 + Root 6 = 16.382933031321 + Root 7 = 17.072237719477 + Root 8 = 17.072237722320 + Root 9 = 18.733309143681 + Root 10 = 18.832956085595 + Norms of the Right Residuals + Root I= 1 Norm= 7.40D-07 Max= 1.44D-07 + Root I= 2 Norm= 4.48D-07 Max= 7.89D-08 + Root I= 3 Norm= 6.14D-06 Max= 8.44D-07 + Root I= 4 Norm= 4.53D-06 Max= 8.97D-07 + Root I= 5 Norm= 1.45D-07 Max= 2.57D-08 + Root I= 6 Norm= 1.59D-07 Max= 1.93D-08 + Root I= 7 Norm= 1.37D-07 Max= 1.86D-08 + Root I= 8 Norm= 1.63D-07 Max= 2.30D-08 + Root I= 9 Norm= 1.51D-06 Max= 3.02D-07 + Root I= 10 Norm= 1.24D-06 Max= 2.90D-07 + New vectors created: 2 + + Right Eigenvector. + + Vector Nr. 126 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 127 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 127, NOld= 125, NNew= 2 + Right eigenvalues (eV) at iteration 13 + Root 1 = 7.910273600392 + Root 2 = 9.068337235818 + Root 3 = 13.292440461462 + Root 4 = 13.394468850732 + Root 5 = 16.382933029561 + Root 6 = 16.382933029951 + Root 7 = 17.072237719478 + Root 8 = 17.072237722320 + Root 9 = 18.733309143681 + Root 10 = 18.832956085595 + Norms of the Right Residuals + Root I= 1 Norm= 7.40D-07 Max= 1.44D-07 + Root I= 2 Norm= 4.48D-07 Max= 7.89D-08 + Root I= 3 Norm= 6.14D-06 Max= 8.44D-07 + Root I= 4 Norm= 4.53D-06 Max= 8.97D-07 + Root I= 5 Norm= 1.41D-07 Max= 2.74D-08 + Root I= 6 Norm= 1.54D-07 Max= 1.80D-08 + Root I= 7 Norm= 1.37D-07 Max= 1.86D-08 + Root I= 8 Norm= 1.63D-07 Max= 2.30D-08 + Root I= 9 Norm= 1.51D-06 Max= 3.02D-07 + Root I= 10 Norm= 1.24D-06 Max= 2.90D-07 + New vectors created: 1 + + Right Eigenvector. + + Vector Nr. 128 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 128, NOld= 127, NNew= 1 + Right eigenvalues (eV) at iteration 14 + Root 1 = 7.910273600392 + Root 2 = 9.068337235818 + Root 3 = 13.292440461462 + Root 4 = 13.394468850732 + Root 5 = 16.382933029515 + Root 6 = 16.382933029515 + Root 7 = 17.072237719477 + Root 8 = 17.072237722320 + Root 9 = 18.733309143681 + Root 10 = 18.832956085595 + Norms of the Right Residuals + Root I= 1 Norm= 7.40D-07 Max= 1.44D-07 + Root I= 2 Norm= 4.48D-07 Max= 7.89D-08 + Root I= 3 Norm= 6.14D-06 Max= 8.44D-07 + Root I= 4 Norm= 4.53D-06 Max= 8.97D-07 + Root I= 5 Norm= 1.40D-07 Max= 2.86D-08 + Root I= 6 Norm= 1.55D-07 Max= 1.83D-08 + Root I= 7 Norm= 1.37D-07 Max= 1.86D-08 + Root I= 8 Norm= 1.63D-07 Max= 2.30D-08 + Root I= 9 Norm= 1.51D-06 Max= 3.02D-07 + Root I= 10 Norm= 1.24D-06 Max= 2.90D-07 + New vectors created: 0 + Final Eigenvalues for Irrep 1: + Root Hartree eV nm + 1 0.290697218523 7.910273600392 156.738178482035 + 2 0.333255275892 9.068337235818 136.722074089053 + 3 0.488488219843 13.292440461462 93.274209428632 + 4 0.492237694320 13.394468850732 92.563720834084 + 5 0.602061736864 16.382933029515 75.678871004742 + 6 0.602061736864 16.382933029515 75.678871004742 + 7 0.627393219213 17.072237719477 72.623278552728 + 8 0.627393219318 17.072237722320 72.623278540638 + 9 0.688436473489 18.733309143681 66.183815465311 + 10 0.692098431383 18.832956085595 65.833630673007 + + ============================================== + + EOM-CCSD transition properties + + ============================================== + + Excitation energies and oscillator strengths: + + ---------------------------------------------- + Excited State 1: Singlet-A 7.9103 eV 156.74 nm f=? + Right Eigenvector + Alpha Singles Amplitudes + I SymI A SymA Value + 1 1 2 1 -0.680715 + Beta Singles Amplitudes + I SymI A SymA Value + 1 1 2 1 -0.680715 + Alpha-Beta Doubles Amplitudes + I SymI J SymJ A SymA B SymB Value + 1 1 1 1 2 1 7 1 0.150832 + 1 1 1 1 7 1 2 1 0.150832 + + ---------------------------------------------- + Excited State 2: Singlet-A 9.0683 eV 136.72 nm f=? + Right Eigenvector + Alpha Singles Amplitudes + I SymI A SymA Value + 1 1 3 1 0.174536 + 1 1 7 1 0.155371 + Beta Singles Amplitudes + I SymI A SymA Value + 1 1 3 1 0.174536 + 1 1 7 1 0.155371 + Alpha-Beta Doubles Amplitudes + I SymI J SymJ A SymA B SymB Value + 1 1 1 1 2 1 2 1 -0.907264 + 1 1 1 1 2 1 4 1 -0.155988 + 1 1 1 1 4 1 2 1 -0.155988 + + ---------------------------------------------- + Excited State 3: Singlet-A 13.2924 eV 93.27 nm f=? + Right Eigenvector + Alpha Singles Amplitudes + I SymI A SymA Value + 1 1 3 1 0.608767 + Beta Singles Amplitudes + I SymI A SymA Value + 1 1 3 1 0.608767 + Alpha-Beta Doubles Amplitudes + I SymI J SymJ A SymA B SymB Value + 1 1 1 1 2 1 2 1 0.309419 + 1 1 1 1 2 1 4 1 -0.235186 + 1 1 1 1 4 1 2 1 -0.235186 + 1 1 1 1 4 1 4 1 -0.169692 + + ---------------------------------------------- + Excited State 4: Singlet-A 13.3945 eV 92.56 nm f=? + Right Eigenvector + Alpha Singles Amplitudes + I SymI A SymA Value + 1 1 4 1 0.561273 + Beta Singles Amplitudes + I SymI A SymA Value + 1 1 4 1 0.561273 + Alpha-Beta Doubles Amplitudes + I SymI J SymJ A SymA B SymB Value + 1 1 1 1 2 1 3 1 -0.408118 + 1 1 1 1 3 1 2 1 -0.408118 + + ---------------------------------------------- + Excited State 5: Singlet-A 16.3829 eV 75.68 nm f=? + Right Eigenvector + Alpha Singles Amplitudes + I SymI A SymA Value + 1 1 5 1 0.384326 + 1 1 6 1 0.531852 + Beta Singles Amplitudes + I SymI A SymA Value + 1 1 5 1 0.384326 + 1 1 6 1 0.531852 + Alpha-Beta Doubles Amplitudes + I SymI J SymJ A SymA B SymB Value + 1 1 1 1 2 1 9 1 -0.238629 + 1 1 1 1 9 1 2 1 -0.238629 + + ---------------------------------------------- + Excited State 6: Singlet-A 16.3829 eV 75.68 nm f=? + Right Eigenvector + Alpha Singles Amplitudes + I SymI A SymA Value + 1 1 5 1 -0.402273 + 1 1 6 1 0.518410 + Beta Singles Amplitudes + I SymI A SymA Value + 1 1 5 1 -0.402273 + 1 1 6 1 0.518410 + Alpha-Beta Doubles Amplitudes + I SymI J SymJ A SymA B SymB Value + 1 1 1 1 2 1 8 1 -0.245016 + 1 1 1 1 8 1 2 1 -0.245016 + + ---------------------------------------------- + Excited State 7: Singlet-A 17.0722 eV 72.62 nm f=? + Right Eigenvector + Alpha Singles Amplitudes + I SymI A SymA Value + 1 1 8 1 -0.104637 + 1 1 9 1 0.440265 + Beta Singles Amplitudes + I SymI A SymA Value + 1 1 8 1 -0.104637 + 1 1 9 1 0.440265 + Alpha-Beta Doubles Amplitudes + I SymI J SymJ A SymA B SymB Value + 1 1 1 1 2 1 5 1 -0.466348 + 1 1 1 1 2 1 6 1 -0.241244 + 1 1 1 1 4 1 5 1 -0.111372 + 1 1 1 1 5 1 2 1 -0.466348 + 1 1 1 1 5 1 4 1 -0.111372 + 1 1 1 1 6 1 2 1 -0.241244 + + ---------------------------------------------- + Excited State 8: Singlet-A 17.0722 eV 72.62 nm f=? + Right Eigenvector + Alpha Singles Amplitudes + I SymI A SymA Value + 1 1 8 1 -0.432095 + 1 1 9 1 -0.134445 + Beta Singles Amplitudes + I SymI A SymA Value + 1 1 8 1 -0.432095 + 1 1 9 1 -0.134445 + Alpha-Beta Doubles Amplitudes + I SymI J SymJ A SymA B SymB Value + 1 1 1 1 2 1 5 1 -0.208849 + 1 1 1 1 2 1 6 1 0.481728 + 1 1 1 1 4 1 6 1 0.115045 + 1 1 1 1 5 1 2 1 -0.208849 + 1 1 1 1 6 1 2 1 0.481728 + 1 1 1 1 6 1 4 1 0.115045 + + ---------------------------------------------- + Excited State 9: Singlet-A 18.7333 eV 66.18 nm f=? + Right Eigenvector + Alpha Singles Amplitudes + I SymI A SymA Value + 1 1 4 1 0.396098 + Beta Singles Amplitudes + I SymI A SymA Value + 1 1 4 1 0.396098 + Alpha-Beta Doubles Amplitudes + I SymI J SymJ A SymA B SymB Value + 1 1 1 1 2 1 3 1 0.507401 + 1 1 1 1 2 1 7 1 -0.181745 + 1 1 1 1 3 1 2 1 0.507401 + 1 1 1 1 3 1 4 1 0.147066 + 1 1 1 1 4 1 3 1 0.147066 + 1 1 1 1 4 1 7 1 -0.120795 + 1 1 1 1 7 1 2 1 -0.181745 + 1 1 1 1 7 1 4 1 -0.120795 + + ---------------------------------------------- + Excited State 10: Singlet-A 18.8330 eV 65.83 nm f=? + Right Eigenvector + Alpha Singles Amplitudes + I SymI A SymA Value + 1 1 3 1 -0.131606 + 1 1 7 1 0.589176 + Beta Singles Amplitudes + I SymI A SymA Value + 1 1 3 1 -0.131606 + 1 1 7 1 0.589176 + Alpha-Beta Doubles Amplitudes + I SymI J SymJ A SymA B SymB Value + 1 1 1 1 2 1 2 1 0.236107 + 1 1 1 1 2 1 4 1 -0.257159 + 1 1 1 1 2 1 10 1 -0.128774 + 1 1 1 1 4 1 2 1 -0.257159 + 1 1 1 1 4 1 4 1 -0.174566 + 1 1 1 1 10 1 2 1 -0.128774 + Total Energy, E(EOM-CCSD) = -0.332342664022 + SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=2 NState= 10 LETran= 350. + Discarding MO integrals. + Leave Link 913 at Fri Dec 4 12:45:09 2020, MaxMem= 33554432 cpu: 8.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l108.exe) + Variable Step Value + -------- ---- ----------- + 1 30 3.779452 + Leave Link 108 at Fri Dec 4 12:45:09 2020, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe) + --------------------------------------------------------------------------------------------------- + Z-MATRIX (ANGSTROMS AND DEGREES) + CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J + --------------------------------------------------------------------------------------------------- + 1 1 H + 2 2 H 1 2.000000( 1) + --------------------------------------------------------------------------------------------------- + Z-Matrix orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 0.000000 0.000000 2.000000 + --------------------------------------------------------------------- + Symmetry turned off by external request. + Stoichiometry H2 + Framework group D*H[C*(H.H)] + Deg. of freedom 1 + Full point group D*H NOp 8 + Rotational constants (GHZ): 0.0000000 250.7275501 250.7275501 + Leave Link 202 at Fri Dec 4 12:45:09 2020, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) + Standard basis: CC-pVQZ (6D, 10F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + 70 basis functions, 74 primitive gaussians, 70 cartesian basis functions + 1 alpha electrons 1 beta electrons + nuclear repulsion energy 0.2645886043 Hartrees. + IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 + IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 + NAtoms= 2 NActive= 2 NUniq= 2 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 1 integral format. + Two-electron integral symmetry is turned off. + Leave Link 301 at Fri Dec 4 12:45:09 2020, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + NBasis= 70 RedAO= T EigKep= 1.50D-03 NBF= 70 + NBsUse= 70 1.00D-06 EigRej= -1.00D+00 NBFU= 70 + Leave Link 302 at Fri Dec 4 12:45:10 2020, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l308.exe) + Leave Link 308 at Fri Dec 4 12:45:10 2020, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Fri Dec 4 12:45:10 2020, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) + Initial guess from the checkpoint file: "./Gau-33080.chk" + B after Tr= 0.000000 0.000000 0.047243 + Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. + Guess basis will be translated and rotated to current coordinates. + JPrj=2 DoOrth=T DoCkMO=T. + Generating alternative initial guess. + ExpMin= 8.99D-02 ExpMax= 8.26D+01 ExpMxC= 8.26D+01 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 + Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Harris En= -1.01181352026728 + Leave Link 401 at Fri Dec 4 12:45:10 2020, MaxMem= 33554432 cpu: 0.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe) + Closed shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + Two-electron integral symmetry not used. + Keep R1 ints in memory in canonical form, NReq=5071877. + IVT= 34094 IEndB= 34094 NGot= 33554432 MDV= 30431484 + LenX= 30431484 LenY= 30426143 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 2485 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + + Cycle 1 Pass 1 IDiag 1: + E=-0.925976860990663 + DIIS: error= 1.47D-03 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin=-0.925976860990663 IErMin= 1 ErrMin= 1.47D-03 + ErrMax= 1.47D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.25D-05 BMatP= 1.25D-05 + IDIUse=3 WtCom= 9.85D-01 WtEn= 1.47D-02 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 1.798 Goal= None Shift= 0.000 + GapD= 1.798 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. + RMSDP=6.69D-05 MaxDP=1.52D-03 OVMax= 3.36D-03 + + Cycle 2 Pass 1 IDiag 1: + E=-0.926000054513104 Delta-E= -0.000023193522 Rises=F Damp=F + DIIS: error= 2.29D-04 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin=-0.926000054513104 IErMin= 2 ErrMin= 2.29D-04 + ErrMax= 2.29D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.44D-07 BMatP= 1.25D-05 + IDIUse=3 WtCom= 9.98D-01 WtEn= 2.29D-03 + Coeff-Com: -0.154D+00 0.115D+01 + Coeff-En: 0.000D+00 0.100D+01 + Coeff: -0.154D+00 0.115D+01 + Gap= 0.346 Goal= None Shift= 0.000 + RMSDP=2.25D-05 MaxDP=4.97D-04 DE=-2.32D-05 OVMax= 8.90D-04 + + Cycle 3 Pass 1 IDiag 1: + E=-0.926001159346633 Delta-E= -0.000001104834 Rises=F Damp=F + DIIS: error= 2.30D-05 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin=-0.926001159346633 IErMin= 3 ErrMin= 2.30D-05 + ErrMax= 2.30D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.59D-09 BMatP= 3.44D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.262D-01-0.249D+00 0.122D+01 + Coeff: 0.262D-01-0.249D+00 0.122D+01 + Gap= 0.346 Goal= None Shift= 0.000 + RMSDP=4.74D-06 MaxDP=1.18D-04 DE=-1.10D-06 OVMax= 1.34D-04 + + Cycle 4 Pass 1 IDiag 1: + E=-0.926001179560478 Delta-E= -0.000000020214 Rises=F Damp=F + DIIS: error= 1.64D-06 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin=-0.926001179560478 IErMin= 4 ErrMin= 1.64D-06 + ErrMax= 1.64D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.40D-11 BMatP= 5.59D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.299D-02 0.320D-01-0.205D+00 0.118D+01 + Coeff: -0.299D-02 0.320D-01-0.205D+00 0.118D+01 + Gap= 0.346 Goal= None Shift= 0.000 + RMSDP=4.42D-07 MaxDP=1.15D-05 DE=-2.02D-08 OVMax= 8.61D-06 + + Cycle 5 Pass 1 IDiag 1: + E=-0.926001179653193 Delta-E= -0.000000000093 Rises=F Damp=F + DIIS: error= 6.37D-08 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin=-0.926001179653193 IErMin= 5 ErrMin= 6.37D-08 + ErrMax= 6.37D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.76D-14 BMatP= 3.40D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.268D-03-0.299D-02 0.200D-01-0.136D+00 0.112D+01 + Coeff: 0.268D-03-0.299D-02 0.200D-01-0.136D+00 0.112D+01 + Gap= 0.346 Goal= None Shift= 0.000 + RMSDP=1.51D-08 MaxDP=3.34D-07 DE=-9.27D-11 OVMax= 2.57D-07 + + Cycle 6 Pass 1 IDiag 1: + E=-0.926001179653301 Delta-E= 0.000000000000 Rises=F Damp=F + DIIS: error= 6.00D-09 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin=-0.926001179653301 IErMin= 6 ErrMin= 6.00D-09 + ErrMax= 6.00D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.34D-16 BMatP= 4.76D-14 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.329D-04 0.372D-03-0.252D-02 0.183D-01-0.187D+00 0.117D+01 + Coeff: -0.329D-04 0.372D-03-0.252D-02 0.183D-01-0.187D+00 0.117D+01 + Gap= 0.346 Goal= None Shift= 0.000 + RMSDP=1.06D-09 MaxDP=1.32D-08 DE=-1.08D-13 OVMax= 2.44D-08 + + SCF Done: E(RHF) = -0.926001179653 A.U. after 6 cycles + NFock= 6 Conv=0.11D-08 -V/T= 2.3907 + KE= 6.658424584765D-01 PE=-2.269851175840D+00 EE= 4.134189334150D-01 + Leave Link 502 at Fri Dec 4 12:45:12 2020, MaxMem= 33554432 cpu: 0.3 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) + Range of M.O.s used for correlation: 1 70 + NBasis= 70 NAE= 1 NBE= 1 NFC= 0 NFV= 0 + NROrb= 70 NOA= 1 NOB= 1 NVA= 69 NVB= 69 + + **** Warning!!: The largest alpha MO coefficient is 0.12488660D+02 + + Leave Link 801 at Fri Dec 4 12:45:12 2020, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l914.exe) + RHF ground state + Change in basis so generating new CIS guesses. + MDV= 33554432 DFT=F DoStab=F Mixed=F DoRPA=F DoScal=F NonHer=F + Keep R1, R2, and R3 ints in memory in canonical form, NReq=11207707. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 2485 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Making orbital integer symmetry assigments: + 40 initial guesses have been made. + Convergence on wavefunction: 0.001000000000000 + Davidson Disk Diagonalization: ConvIn= 1.00D-03 SkipCon=T Conv= 1.00D-03. + Max sub-space: 200 roots to seek: 40 dimension of matrix: 138 + Iteration 1 Dimension 40 NMult 0 NNew 40 + CISAX will form 40 AO SS matrices at one time. + NMat= 40 NSing= 40 JSym2X= 0. + New state 7 was old state 8 + New state 8 was old state 7 + Excitation Energies [eV] at current iteration: + Root 1 : 6.573706953373533 + Root 2 : 12.304720734747090 + Root 3 : 13.447145778632040 + Root 4 : 15.677847878085190 + Root 5 : 15.677847878085230 + Root 6 : 16.971379155720600 + Root 7 : 19.174717151496440 + Root 8 : 19.174717151496460 + Root 9 : 25.704851962957780 + Root 10 : 34.090612100211350 + Root 11 : 35.505473329967170 + Root 12 : 46.276828565333290 + Root 13 : 51.131608148045300 + Root 14 : 51.131608148046850 + Root 15 : 52.519862329856330 + Root 16 : 52.519862329857130 + Root 17 : 53.396720505542030 + Root 18 : 53.396720505542180 + Root 19 : 56.150516488617630 + Root 20 : 56.587874302365350 + Root 21 : 56.587874302365370 + Root 22 : 58.136332676660490 + Root 23 : 58.136332676660550 + Root 24 : 59.613295568756880 + Root 25 : 64.149322900023750 + Root 26 : 64.149322900023880 + Root 27 : 79.719677942164820 + Root 28 : 83.558279683942620 + Root 29 : 85.237074700404880 + Root 30 : 117.711140041750300 + Root 31 : 119.666711001456500 + Root 32 : 119.666711001461500 + Root 33 : 122.425522434935500 + Root 34 : 122.425522434939900 + Root 35 : 129.541913455084000 + Root 36 : 161.921052686882300 + Root 37 : 161.921052686883700 + Root 38 : 162.645618821776100 + Root 39 : 163.171586925051200 + Root 40 : 163.171586925052900 + Iteration 2 Dimension 63 NMult 40 NNew 23 + CISAX will form 23 AO SS matrices at one time. + NMat= 23 NSing= 23 JSym2X= 0. + Root 1 has converged. + Root 2 has converged. + Root 3 has converged. + Root 4 not converged, maximum delta is 0.106298203911681 + Root 5 not converged, maximum delta is 0.106298203911681 + Root 6 has converged. + New state 7 was old state 8 + Root 7 not converged, maximum delta is 0.114375668612145 + New state 8 was old state 7 + Root 8 not converged, maximum delta is 0.114375668612145 + Root 9 has converged. + Root 10 has converged. + Excitation Energies [eV] at current iteration: + Root 1 : 6.573665755019932 Change is -0.000041198353601 + Root 2 : 12.304682739303420 Change is -0.000037995443670 + Root 3 : 13.447082742978750 Change is -0.000063035653292 + Root 4 : 15.677836265516420 Change is -0.000011612568770 + Root 5 : 15.677836265516430 Change is -0.000011612568803 + Root 6 : 16.971361346723870 Change is -0.000017808996731 + Root 7 : 19.174706574701360 Change is -0.000010576795097 + Root 8 : 19.174706574701580 Change is -0.000010576794852 + Root 9 : 25.704823083165280 Change is -0.000028879792492 + Root 10 : 34.090481338131650 Change is -0.000130762079704 + Root 11 : 35.505366150968830 Change is -0.000107178998344 + Root 12 : 46.276740986378240 Change is -0.000087578955052 + Root 13 : 51.131546610752900 Change is -0.000061537292395 + Root 14 : 51.131546610754640 Change is -0.000061537292214 + Root 15 : 52.519764356487740 Change is -0.000097973368592 + Root 16 : 52.519764356488070 Change is -0.000097973369051 + Root 17 : 53.396599958083470 Change is -0.000120547458559 + Root 18 : 53.396599958083590 Change is -0.000120547458583 + Root 19 : 56.150433512436710 Change is -0.000082976180915 + Root 20 : 56.587746967256560 Change is -0.000127335108794 + Root 21 : 56.587746967256560 Change is -0.000127335108818 + Root 22 : 58.136152111232910 Change is -0.000180565427578 + Root 23 : 58.136152111233000 Change is -0.000180565427554 + Root 24 : 59.613189379183030 Change is -0.000106189573844 + Root 25 : 64.149131160420500 Change is -0.000191739603253 + Root 26 : 64.149131160420690 Change is -0.000191739603181 + Root 27 : 79.719426625109900 Change is -0.000251317054922 + Root 28 : 83.557614684783450 Change is -0.000664999159164 + Root 29 : 85.236396843002150 Change is -0.000677857402717 + Root 30 : 117.710671780158100 Change is -0.000468261592189 + Root 31 : 119.666236062861500 Change is -0.000474938595059 + Root 32 : 119.666236062866500 Change is -0.000474938595011 + Root 33 : 122.425038764545300 Change is -0.000483670390261 + Root 34 : 122.425038764549600 Change is -0.000483670390358 + Root 35 : 129.541460822510200 Change is -0.000452632573740 + Root 36 : 161.921050567768400 Change is -0.000002119113895 + Root 37 : 161.921050567769800 Change is -0.000002119113823 + Root 38 : 162.645576602248500 Change is -0.000042219527592 + Root 39 : 163.171584404139700 Change is -0.000002520911533 + Root 40 : 163.171584404141400 Change is -0.000002520911533 + Convergence achieved on expansion vectors. + *********************************************************************** + Excited states from singles matrix: + *********************************************************************** + + 1PDM for each excited state written to RWF 633 + Ground to excited state transition densities written to RWF 633 + Ground to excited state transition electric dipole moments (Au): + state X Y Z Dip. S. Osc. + 1 0.0000 0.0000 2.7688 7.6661 1.2346 + 2 0.0000 0.0000 0.0000 0.0000 0.0000 + 3 0.0000 0.0000 0.2182 0.0476 0.0157 + 4 0.8320 1.2399 0.0000 2.2297 0.8564 + 5 1.2399 -0.8320 0.0000 2.2297 0.8564 + 6 0.0000 0.0000 0.0000 0.0000 0.0000 + 7 0.0000 0.0000 0.0000 0.0000 0.0000 + 8 0.0000 0.0000 0.0000 0.0000 0.0000 + 9 0.0000 0.0000 0.3442 0.1185 0.0746 + 10 0.0000 0.0000 0.0000 0.0000 0.0000 + Ground to excited state transition velocity dipole moments (Au): + state X Y Z Dip. S. Osc. + 1 0.0000 0.0000 -0.3101 0.0961 0.2653 + 2 0.0000 0.0000 0.0000 0.0000 0.0000 + 3 0.0000 0.0000 0.0716 0.0051 0.0069 + 4 -0.3382 -0.5040 0.0000 0.3684 0.4263 + 5 -0.5040 0.3382 0.0000 0.3684 0.4263 + 6 0.0000 0.0000 0.0000 0.0000 0.0000 + 7 0.0000 0.0000 0.0000 0.0000 0.0000 + 8 0.0000 0.0000 0.0000 0.0000 0.0000 + 9 0.0000 0.0000 -0.3223 0.1039 0.0733 + 10 0.0000 0.0000 0.0000 0.0000 0.0000 + Ground to excited state transition magnetic dipole moments (Au): + state X Y Z + 1 0.0000 0.0000 0.0000 + 2 0.0000 0.0000 0.0000 + 3 0.0000 0.0000 0.0000 + 4 0.9524 -0.6391 0.0000 + 5 -0.6391 -0.9524 0.0000 + 6 0.0000 0.0000 0.0000 + 7 -0.1461 0.8521 0.0000 + 8 -0.8521 -0.1461 0.0000 + 9 0.0000 0.0000 0.0000 + 10 0.0000 0.0000 0.0000 + Ground to excited state transition velocity quadrupole moments (Au): + state XX YY ZZ XY XZ YZ + 1 0.0000 0.0000 -1.1719 0.0000 0.0000 0.0000 + 2 -0.9022 -0.9022 -0.7385 0.0000 0.0000 0.0000 + 3 0.0000 0.0000 0.2705 0.0000 0.0000 0.0000 + 4 0.0000 0.0000 0.0000 0.0000 -0.6391 -0.9524 + 5 0.0000 0.0000 0.0000 0.0000 -0.9524 0.6391 + 6 -0.1980 -0.1980 2.2212 0.0000 0.0000 0.0000 + 7 0.0000 0.0000 0.0000 0.0000 1.4238 0.2441 + 8 0.0000 0.0000 0.0000 0.0000 -0.2441 1.4238 + 9 0.0000 0.0000 -1.2181 0.0000 0.0000 0.0000 + 10 0.1076 0.1076 0.3354 0.0000 0.0000 0.0000 + <0|del|b> * + <0|del|b> * + Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss) + state XX YY ZZ R(velocity) E-M Angle + 1 0.0000 0.0000 0.0000 0.0000 90.00 + 2 0.0000 0.0000 0.0000 0.0000 90.00 + 3 0.0000 0.0000 0.0000 0.0000 90.00 + 4 0.0000 0.0000 0.0000 0.0000 90.00 + 5 0.0000 0.0000 0.0000 0.0000 90.00 + 6 0.0000 0.0000 0.0000 0.0000 90.00 + 7 0.0000 0.0000 0.0000 0.0000 90.00 + 8 0.0000 0.0000 0.0000 0.0000 90.00 + 9 0.0000 0.0000 0.0000 0.0000 90.00 + 10 0.0000 0.0000 0.0000 0.0000 90.00 + 1/2[<0|r|b>* + (<0|rxdel|b>*)*] + Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss) + state XX YY ZZ R(length) + 1 0.0000 0.0000 0.0000 0.0000 + 2 0.0000 0.0000 0.0000 0.0000 + 3 0.0000 0.0000 0.0000 0.0000 + 4 -560.3654 560.3653 0.0000 0.0000 + 5 560.3653 -560.3654 0.0000 0.0000 + 6 0.0000 0.0000 0.0000 0.0000 + 7 0.0000 0.0000 0.0000 0.0000 + 8 0.0000 0.0000 0.0000 0.0000 + 9 0.0000 0.0000 0.0000 0.0000 + 10 0.0000 0.0000 0.0000 0.0000 + 1/2[<0|del|b>* + (<0|r|b>*)*] (Au) + state X Y Z Dip. S. Osc.(frdel) + 1 0.0000 0.0000 -0.8585 0.8585 0.5723 + 2 0.0000 0.0000 0.0000 0.0000 0.0000 + 3 0.0000 0.0000 0.0156 -0.0156 -0.0104 + 4 -0.2814 -0.6249 0.0000 0.9063 0.6042 + 5 -0.6249 -0.2814 0.0000 0.9063 0.6042 + 6 0.0000 0.0000 0.0000 0.0000 0.0000 + 7 0.0000 0.0000 0.0000 0.0000 0.0000 + 8 0.0000 0.0000 0.0000 0.0000 0.0000 + 9 0.0000 0.0000 -0.1110 0.1110 0.0740 + 10 0.0000 0.0000 0.0000 0.0000 0.0000 + + Excitation energies and oscillator strengths: + + Excited state symmetry could not be determined. + Excited State 1: Singlet-?Sym 6.5737 eV 188.61 nm f=1.2346 =0.000 + 1 -> 2 0.70167 + + Excited state symmetry could not be determined. + Excited State 2: Singlet-?Sym 12.3047 eV 100.76 nm f=0.0000 =0.000 + 1 -> 3 0.70672 + + Excited state symmetry could not be determined. + Excited State 3: Singlet-?Sym 13.4471 eV 92.20 nm f=0.0157 =0.000 + 1 -> 4 0.70154 + + Excited state symmetry could not be determined. + Excited State 4: Singlet-?Sym 15.6778 eV 79.08 nm f=0.8564 =0.000 + 1 -> 5 0.65208 + 1 -> 6 0.27335 + + Excited state symmetry could not be determined. + Excited State 5: Singlet-?Sym 15.6778 eV 79.08 nm f=0.8564 =0.000 + 1 -> 5 0.27335 + 1 -> 6 -0.65208 + + Excited state symmetry could not be determined. + Excited State 6: Singlet-?Sym 16.9714 eV 73.05 nm f=0.0000 =0.000 + 1 -> 7 0.70631 + + Excited state symmetry could not be determined. + Excited State 7: Singlet-?Sym 19.1747 eV 64.66 nm f=0.0000 =0.000 + 1 -> 8 0.47649 + 1 -> 9 0.52227 + + Excited state symmetry could not be determined. + Excited State 8: Singlet-?Sym 19.1747 eV 64.66 nm f=0.0000 =0.000 + 1 -> 8 -0.52227 + 1 -> 9 0.47649 + + Excited state symmetry could not be determined. + Excited State 9: Singlet-?Sym 25.7048 eV 48.23 nm f=0.0746 =0.000 + 1 -> 10 0.70548 + + Excited state symmetry could not be determined. + Excited State 10: Singlet-?Sym 34.0905 eV 36.37 nm f=0.0000 =0.000 + 1 -> 11 0.70634 + This state for optimization and/or second-order correction. + Total Energy, E(CIS) = 0.326801011993 + Copying the excited state density for this state as the 1-particle RhoCI density. + SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 10 LETran= 190. + Leave Link 914 at Fri Dec 4 12:45:14 2020, MaxMem= 33554432 cpu: 0.6 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) + Windowed orbitals will be sorted by symmetry type. + Range of M.O.s used for correlation: 1 70 + NBasis= 70 NAE= 1 NBE= 1 NFC= 0 NFV= 0 + NROrb= 70 NOA= 1 NOB= 1 NVA= 69 NVB= 69 + + **** Warning!!: The largest alpha MO coefficient is 0.12488660D+02 + + Leave Link 801 at Fri Dec 4 12:45:14 2020, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe) + Closed-shell transformation, MDV= 33554432 ITran=4 ISComp=1. + Semi-Direct transformation. + ModeAB= 2 MOrb= 1 LenV= 33275893 + LASXX= 166635 LTotXX= 166635 LenRXX= 166635 + LTotAB= 173881 MaxLAS= 173950 LenRXY= 173950 + NonZer= 333270 LenScr= 917504 LnRSAI= 0 + LnScr1= 0 LExtra= 0 Total= 1258089 + MaxDsk= -1 SrtSym= F ITran= 4 + DoSDTr: NPSUse= 1 + JobTyp=0 Pass 1: I= 1 to 1. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Complete sort for second half transformation. + Second half transformation complete. + Spin components of T(2) and E(2): + alpha-alpha T2 = 0.0000000000D+00 E2= 0.0000000000D+00 + alpha-beta T2 = 0.5517561152D-01 E2= -0.5321384539D-01 + beta-beta T2 = 0.0000000000D+00 E2= 0.0000000000D+00 + ANorm= 0.1027217412D+01 + E2 = -0.5321384539D-01 EUMP2 = -0.97921502504670D+00 + Leave Link 804 at Fri Dec 4 12:45:14 2020, MaxMem= 33554432 cpu: 0.3 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe) + CIDS: MDV= 33554432. + IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0 + Using DD3R+UMP44R for 1st iteration, S=T. + Using DD4RQ for 2nd and later iterations. + Keep R2 and R3 ints in memory in canonical form, NReq=8119048. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 2485 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Coupled Cluster theory with single and double substitutions + =========================================================== + Iterations= 50 Convergence= 0.100D-07 + Iteration Nr. 1 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + MP4(R+Q)= 0.29361065D-02 + Maximum subspace dimension= 5 + Norm of the A-vectors is 1.2018490D-01 conv= 1.00D-06. + RLE energy= -0.0755178640 + E3= -0.18721666D-01 EUMP3= -0.99793669127D+00 + E4(DQ)= -0.10214136D-01 UMP4(DQ)= -0.10081508275D+01 + E4(SDQ)= -0.12330662D-01 UMP4(SDQ)= -0.10102673528D+01 + VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: + DE(Corr)= -0.68930553E-01 E(Corr)= -0.99493173258 + NORM(A)= 0.10737086D+01 + Iteration Nr. 2 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Norm of the A-vectors is 6.1977081D-02 conv= 1.00D-06. + RLE energy= -0.0974986666 + DE(Corr)= -0.84847861E-01 E(CORR)= -1.0108490407 Delta=-1.59D-02 + NORM(A)= 0.11352358D+01 + Iteration Nr. 3 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Norm of the A-vectors is 9.2061301D-03 conv= 1.00D-06. + RLE energy= -0.0942846150 + DE(Corr)= -0.95636761E-01 E(CORR)= -1.0216379408 Delta=-1.08D-02 + NORM(A)= 0.11281115D+01 + Iteration Nr. 4 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Norm of the A-vectors is 4.0519007D-03 conv= 1.00D-06. + RLE energy= -0.0957456325 + DE(Corr)= -0.94903560E-01 E(CORR)= -1.0209047397 Delta= 7.33D-04 + NORM(A)= 0.11328719D+01 + Iteration Nr. 5 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Norm of the A-vectors is 8.3572231D-04 conv= 1.00D-06. + RLE energy= -0.0954591127 + DE(Corr)= -0.95620142E-01 E(CORR)= -1.0216213214 Delta=-7.17D-04 + NORM(A)= 0.11319392D+01 + Iteration Nr. 6 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Norm of the A-vectors is 1.2476962D-04 conv= 1.00D-06. + RLE energy= -0.0954909224 + DE(Corr)= -0.95476146E-01 E(CORR)= -1.0214773256 Delta= 1.44D-04 + NORM(A)= 0.11320498D+01 + Iteration Nr. 7 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Norm of the A-vectors is 1.6493472D-05 conv= 1.00D-06. + RLE energy= -0.0954958896 + DE(Corr)= -0.95493877E-01 E(CORR)= -1.0214950566 Delta=-1.77D-05 + NORM(A)= 0.11320641D+01 + Iteration Nr. 8 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Norm of the A-vectors is 1.1120856D-06 conv= 1.00D-06. + RLE energy= -0.0954957776 + DE(Corr)= -0.95495823E-01 E(CORR)= -1.0214970023 Delta=-1.95D-06 + NORM(A)= 0.11320638D+01 + Iteration Nr. 9 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Norm of the A-vectors is 2.9693828D-07 conv= 1.00D-06. + RLE energy= -0.0954958422 + DE(Corr)= -0.95495811E-01 E(CORR)= -1.0214969908 Delta= 1.15D-08 + NORM(A)= 0.11320640D+01 + Iteration Nr. 10 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Norm of the A-vectors is 4.1782662D-08 conv= 1.00D-06. + RLE energy= -0.0954958477 + DE(Corr)= -0.95495843E-01 E(CORR)= -1.0214970227 Delta=-3.19D-08 + NORM(A)= 0.11320640D+01 + Iteration Nr. 11 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Norm of the A-vectors is 5.9329617D-09 conv= 1.00D-06. + RLE energy= -0.0954958467 + DE(Corr)= -0.95495847E-01 E(CORR)= -1.0214970269 Delta=-4.18D-09 + NORM(A)= 0.11320640D+01 + CI/CC converged in 11 iterations to DelEn=-4.18D-09 Conv= 1.00D-08 ErrA1= 5.93D-09 Conv= 1.00D-06 + Dominant configurations: + *********************** + Spin Case I J A B Value + ABAB 1 1 2 2 -0.470111D+00 + ABAB 1 1 2 4 -0.136770D+00 + ABAB 1 1 4 2 -0.136770D+00 + Largest amplitude= 4.70D-01 + + Z-AMPLITUDE ITERATIONS + + + ====================================== + + EOM-CCSD + + ====================================== + + Processing Closed Shell Singlets + + ***************************************************** + Starting Irrep 1 + Dimension of the space: + Singles AA= 69, Singles BB= 69, Doubles AA= 0, + Doubles AB= 4761, Doubles BB= 0, Total= 4830 + EnOnly = T DoTwo = F, DoSame = F, DoRgt = T, DoLft = F, DoTrip = F, + MSek = 10, InMSek = 10, MConv = 10, MaxMI = 200, Conv = 1.00D-05 + + Right Eigenvector. + + Vector Nr. 1 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 2 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 3 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 4 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 5 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 6 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 7 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 8 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 9 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 10 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 10, NOld= 0, NNew= 10 + Right eigenvalues (eV) at iteration 1 + Root 1 = 9.297323740085 + Root 2 = 14.715211347168 + Root 3 = 16.136530860839 + Root 4 = 18.132017886405 + Root 5 = 18.132017886405 + Root 6 = 19.509387990632 + Root 7 = 21.698457693354 + Root 8 = 21.698457693354 + Root 9 = 28.266778243273 + Root 10 = 36.724929646835 + Right complex eigenvalues found among the MSek states: 4 + Norms of the Right Residuals + Root I= 1 Norm= 4.47D-01 Max= 1.22D-01 + Root I= 2 Norm= 3.48D-01 Max= 1.06D-01 + Root I= 3 Norm= 4.59D-01 Max= 1.13D-01 + Root I= 4 Norm= 3.23D-01 Max= 1.12D-01 + Root I= 5 Norm= 3.23D-01 Max= 9.84D-02 + Root I= 6 Norm= 3.93D-01 Max= 1.49D-01 + Root I= 7 Norm= 3.76D-01 Max= 1.30D-01 + Root I= 8 Norm= 3.76D-01 Max= 1.23D-01 + Root I= 9 Norm= 3.74D-01 Max= 1.29D-01 + Root I= 10 Norm= 5.39D-01 Max= 1.46D-01 + Root I= 11 Norm= 7.47D-01 Max= 6.64D-01 + Root I= 12 Norm= 7.47D-01 Max= 6.30D-01 + Root I= 13 Norm= 9.26D-01 Max= 6.21D-01 + Root I= 14 Norm= 9.26D-01 Max= 8.15D-01 + New vectors created: 14 + + Right Eigenvector. + + Vector Nr. 11 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 12 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 13 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 14 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 15 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 16 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 17 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 18 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 19 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 20 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 21 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 22 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 23 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 24 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 24, NOld= 10, NNew= 14 + Right eigenvalues (eV) at iteration 2 + Root 1 = 7.968148985570 + Root 2 = 9.733966174286 + Root 3 = 13.506824118161 + Root 4 = 13.825680969658 + Root 5 = 16.531780067476 + Root 6 = 16.531780067476 + Root 7 = 17.353069930558 + Root 8 = 17.353069930558 + Root 9 = 19.967689448681 + Root 10 = 22.005727862703 + Right complex eigenvalues found among the MSek states: 4 + Norms of the Right Residuals + Root I= 1 Norm= 1.61D-01 Max= 2.34D-02 + Root I= 2 Norm= 2.60D-01 Max= 4.05D-02 + Root I= 3 Norm= 1.94D-01 Max= 2.98D-02 + Root I= 4 Norm= 2.15D-01 Max= 5.05D-02 + Root I= 5 Norm= 9.98D-02 Max= 3.32D-02 + Root I= 6 Norm= 9.98D-02 Max= 3.28D-02 + Root I= 7 Norm= 1.45D-01 Max= 6.52D-02 + Root I= 8 Norm= 1.45D-01 Max= 6.81D-02 + Root I= 9 Norm= 3.43D-01 Max= 1.12D-01 + Root I= 10 Norm= 2.93D-01 Max= 7.70D-02 + Root I= 11 Norm= 6.24D-01 Max= 5.38D-01 + Root I= 12 Norm= 6.24D-01 Max= 5.38D-01 + Root I= 13 Norm= 7.01D-01 Max= 3.67D-01 + Root I= 14 Norm= 7.01D-01 Max= 4.01D-01 + New vectors created: 14 + + Right Eigenvector. + + Vector Nr. 25 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 26 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 27 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 28 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 29 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 30 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 31 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 32 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 33 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 34 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 35 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 36 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 37 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 38 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 38, NOld= 24, NNew= 14 + Right eigenvalues (eV) at iteration 3 + Root 1 = 7.882297566864 + Root 2 = 8.932904354527 + Root 3 = 13.287036004786 + Root 4 = 13.333662811686 + Root 5 = 16.381371022832 + Root 6 = 16.381371022832 + Root 7 = 16.961280277834 + Root 8 = 16.961280277834 + Root 9 = 18.830132838161 + Root 10 = 19.113728088335 + Right complex eigenvalues found among the MSek states: 4 + Norms of the Right Residuals + Root I= 1 Norm= 3.22D-02 Max= 4.90D-03 + Root I= 2 Norm= 5.84D-02 Max= 1.03D-02 + Root I= 3 Norm= 6.16D-02 Max= 1.32D-02 + Root I= 4 Norm= 7.36D-02 Max= 1.46D-02 + Root I= 5 Norm= 2.86D-02 Max= 8.06D-03 + Root I= 6 Norm= 2.86D-02 Max= 6.65D-03 + Root I= 7 Norm= 3.67D-02 Max= 1.04D-02 + Root I= 8 Norm= 3.67D-02 Max= 1.02D-02 + Root I= 9 Norm= 1.36D-01 Max= 3.28D-02 + Root I= 10 Norm= 2.04D-01 Max= 4.61D-02 + Root I= 11 Norm= 6.33D-01 Max= 5.16D-01 + Root I= 12 Norm= 6.33D-01 Max= 5.43D-01 + Root I= 13 Norm= 6.45D-01 Max= 3.38D-01 + Root I= 14 Norm= 6.45D-01 Max= 3.57D-01 + New vectors created: 14 + + Right Eigenvector. + + Vector Nr. 39 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 40 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 41 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 42 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 43 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 44 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 45 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 46 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 47 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 48 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 49 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 50 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 51 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 52 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 52, NOld= 38, NNew= 14 + Right eigenvalues (eV) at iteration 4 + Root 1 = 7.881303698614 + Root 2 = 8.903953037958 + Root 3 = 13.273266932047 + Root 4 = 13.306656503069 + Root 5 = 16.375399058660 + Root 6 = 16.375399058660 + Root 7 = 16.943422765902 + Root 8 = 16.943422765902 + Root 9 = 18.676486139671 + Root 10 = 18.686888670898 + Right complex eigenvalues found among the MSek states: 4 + Norms of the Right Residuals + Root I= 1 Norm= 4.20D-03 Max= 7.18D-04 + Root I= 2 Norm= 1.04D-02 Max= 2.58D-03 + Root I= 3 Norm= 1.22D-02 Max= 3.22D-03 + Root I= 4 Norm= 1.53D-02 Max= 2.64D-03 + Root I= 5 Norm= 5.50D-03 Max= 1.10D-03 + Root I= 6 Norm= 5.50D-03 Max= 1.08D-03 + Root I= 7 Norm= 8.23D-03 Max= 2.43D-03 + Root I= 8 Norm= 8.23D-03 Max= 2.16D-03 + Root I= 9 Norm= 5.32D-02 Max= 7.61D-03 + Root I= 10 Norm= 5.14D-02 Max= 1.02D-02 + Root I= 11 Norm= 6.35D-01 Max= 5.19D-01 + Root I= 12 Norm= 6.35D-01 Max= 4.17D-01 + Root I= 13 Norm= 7.15D-01 Max= 4.02D-01 + Root I= 14 Norm= 7.15D-01 Max= 4.00D-01 + New vectors created: 14 + + Right Eigenvector. + + Vector Nr. 53 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 54 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 55 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 56 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 57 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 58 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 59 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 60 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 61 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 62 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 63 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 64 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 65 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 66 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 66, NOld= 52, NNew= 14 + Right eigenvalues (eV) at iteration 5 + Root 1 = 7.881070053418 + Root 2 = 8.902037753464 + Root 3 = 13.271784159941 + Root 4 = 13.301375805227 + Root 5 = 16.373041775566 + Root 6 = 16.373041775566 + Root 7 = 16.939980998222 + Root 8 = 16.939980998222 + Root 9 = 18.663195585333 + Root 10 = 18.664705836275 + Right complex eigenvalues found among the MSek states: 4 + Norms of the Right Residuals + Root I= 1 Norm= 5.39D-04 Max= 8.73D-05 + Root I= 2 Norm= 1.78D-03 Max= 4.68D-04 + Root I= 3 Norm= 2.17D-03 Max= 5.55D-04 + Root I= 4 Norm= 3.01D-03 Max= 4.57D-04 + Root I= 5 Norm= 1.01D-03 Max= 2.42D-04 + Root I= 6 Norm= 1.01D-03 Max= 2.49D-04 + Root I= 7 Norm= 1.58D-03 Max= 2.89D-04 + Root I= 8 Norm= 1.58D-03 Max= 2.62D-04 + Root I= 9 Norm= 1.37D-02 Max= 3.42D-03 + Root I= 10 Norm= 1.37D-02 Max= 2.70D-03 + Root I= 11 Norm= 6.14D-01 Max= 5.28D-01 + Root I= 12 Norm= 6.14D-01 Max= 5.24D-01 + Root I= 13 Norm= 6.59D-01 Max= 3.16D-01 + Root I= 14 Norm= 6.59D-01 Max= 3.25D-01 + New vectors created: 14 + + Right Eigenvector. + + Vector Nr. 67 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 68 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 69 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 70 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 71 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 72 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 73 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 74 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 75 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 76 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 77 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 78 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 79 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 80 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 80, NOld= 66, NNew= 14 + Right eigenvalues (eV) at iteration 6 + Root 1 = 7.881020388210 + Root 2 = 8.901866159603 + Root 3 = 13.271826320798 + Root 4 = 13.300727574750 + Root 5 = 16.372644224103 + Root 6 = 16.372644224103 + Root 7 = 16.939458893884 + Root 8 = 16.939458893884 + Root 9 = 18.658513717439 + Root 10 = 18.664756273800 + Right complex eigenvalues found among the MSek states: 2 + Norms of the Right Residuals + Root I= 1 Norm= 7.50D-05 Max= 1.09D-05 + Root I= 2 Norm= 2.22D-04 Max= 5.32D-05 + Root I= 3 Norm= 3.62D-04 Max= 6.66D-05 + Root I= 4 Norm= 3.76D-04 Max= 5.83D-05 + Root I= 5 Norm= 1.46D-04 Max= 2.52D-05 + Root I= 6 Norm= 1.46D-04 Max= 2.32D-05 + Root I= 7 Norm= 2.72D-04 Max= 4.36D-05 + Root I= 8 Norm= 2.72D-04 Max= 4.27D-05 + Root I= 9 Norm= 3.03D-03 Max= 4.38D-04 + Root I= 10 Norm= 2.79D-03 Max= 6.04D-04 + Root I= 11 Norm= 6.34D-01 Max= 5.35D-01 + Root I= 12 Norm= 6.34D-01 Max= 5.35D-01 + New vectors created: 12 + + Right Eigenvector. + + Vector Nr. 81 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 82 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 83 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 84 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 85 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 86 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 87 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 88 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 89 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 90 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 91 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 92 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 92, NOld= 80, NNew= 12 + Right eigenvalues (eV) at iteration 7 + Root 1 = 7.881015998202 + Root 2 = 8.901881285878 + Root 3 = 13.271837006613 + Root 4 = 13.300692600390 + Root 5 = 16.372645719529 + Root 6 = 16.372645719529 + Root 7 = 16.939485419835 + Root 8 = 16.939485419835 + Root 9 = 18.657957417816 + Root 10 = 18.664520642116 + Right complex eigenvalues found among the MSek states: 4 + Norms of the Right Residuals + Root I= 1 Norm= 8.23D-06 Max= 1.28D-06 + Root I= 2 Norm= 4.40D-05 Max= 8.07D-06 + Root I= 3 Norm= 6.26D-05 Max= 1.02D-05 + Root I= 4 Norm= 6.36D-05 Max= 8.42D-06 + Root I= 5 Norm= 1.77D-05 Max= 3.08D-06 + Root I= 6 Norm= 1.77D-05 Max= 2.96D-06 + Root I= 7 Norm= 2.56D-05 Max= 5.56D-06 + Root I= 8 Norm= 2.56D-05 Max= 5.40D-06 + Root I= 9 Norm= 6.81D-04 Max= 1.03D-04 + Root I= 10 Norm= 6.89D-04 Max= 1.10D-04 + Root I= 11 Norm= 6.93D-01 Max= 5.27D-01 + Root I= 12 Norm= 6.93D-01 Max= 5.47D-01 + Root I= 13 Norm= 6.52D-01 Max= 3.79D-01 + Root I= 14 Norm= 6.52D-01 Max= 3.84D-01 + New vectors created: 14 + + Right Eigenvector. + + Vector Nr. 93 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 94 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 95 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 96 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 97 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 98 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 99 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 100 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 101 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 102 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 103 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 104 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 105 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 106 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 106, NOld= 92, NNew= 14 + Right eigenvalues (eV) at iteration 8 + Root 1 = 7.881015919173 + Root 2 = 8.901885291803 + Root 3 = 13.271839748389 + Root 4 = 13.300693257342 + Root 5 = 16.372644967536 + Root 6 = 16.372644967536 + Root 7 = 16.939483456227 + Root 8 = 16.939483456227 + Root 9 = 18.657924168911 + Root 10 = 18.664451825987 + Norms of the Right Residuals + Root I= 1 Norm= 1.00D-06 Max= 1.43D-07 + Root I= 2 Norm= 6.06D-06 Max= 1.04D-06 + Root I= 3 Norm= 9.09D-06 Max= 1.44D-06 + Root I= 4 Norm= 8.03D-06 Max= 1.35D-06 + Root I= 5 Norm= 2.21D-06 Max= 3.24D-07 + Root I= 6 Norm= 2.21D-06 Max= 3.26D-07 + Root I= 7 Norm= 2.39D-06 Max= 4.51D-07 + Root I= 8 Norm= 2.40D-06 Max= 4.24D-07 + Root I= 9 Norm= 1.50D-04 Max= 2.46D-05 + Root I= 10 Norm= 9.66D-05 Max= 1.68D-05 + New vectors created: 8 + + Right Eigenvector. + + Vector Nr. 107 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 108 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 109 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 110 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 111 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 112 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 113 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 114 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 114, NOld= 106, NNew= 8 + Right eigenvalues (eV) at iteration 9 + Root 1 = 7.881015927438 + Root 2 = 8.901884622191 + Root 3 = 13.271839991380 + Root 4 = 13.300693830973 + Root 5 = 16.372644919670 + Root 6 = 16.372644919670 + Root 7 = 16.939483335000 + Root 8 = 16.939483335851 + Root 9 = 18.657926829855 + Root 10 = 18.664431558848 + Norms of the Right Residuals + Root I= 1 Norm= 8.40D-07 Max= 1.49D-07 + Root I= 2 Norm= 1.06D-06 Max= 1.68D-07 + Root I= 3 Norm= 1.10D-06 Max= 2.00D-07 + Root I= 4 Norm= 4.22D-06 Max= 8.16D-07 + Root I= 5 Norm= 7.55D-07 Max= 1.68D-07 + Root I= 6 Norm= 7.88D-07 Max= 1.50D-07 + Root I= 7 Norm= 3.61D-07 Max= 5.98D-08 + Root I= 8 Norm= 3.60D-07 Max= 6.18D-08 + Root I= 9 Norm= 3.26D-05 Max= 4.58D-06 + Root I= 10 Norm= 1.52D-05 Max= 2.46D-06 + New vectors created: 6 + + Right Eigenvector. + + Vector Nr. 115 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 116 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 117 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 118 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 119 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 120 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 120, NOld= 114, NNew= 6 + Right eigenvalues (eV) at iteration 10 + Root 1 = 7.881015927400 + Root 2 = 8.901884489535 + Root 3 = 13.271839926194 + Root 4 = 13.300693876047 + Root 5 = 16.372644858212 + Root 6 = 16.372644860573 + Root 7 = 16.939483305610 + Root 8 = 16.939483306984 + Root 9 = 18.657927186301 + Root 10 = 18.664430410629 + Norms of the Right Residuals + Root I= 1 Norm= 8.40D-07 Max= 1.49D-07 + Root I= 2 Norm= 4.53D-07 Max= 8.57D-08 + Root I= 3 Norm= 9.72D-07 Max= 1.40D-07 + Root I= 4 Norm= 4.22D-06 Max= 8.15D-07 + Root I= 5 Norm= 1.46D-07 Max= 2.29D-08 + Root I= 6 Norm= 2.57D-07 Max= 4.67D-08 + Root I= 7 Norm= 1.75D-07 Max= 2.53D-08 + Root I= 8 Norm= 1.96D-07 Max= 2.57D-08 + Root I= 9 Norm= 5.75D-06 Max= 8.20D-07 + Root I= 10 Norm= 1.37D-06 Max= 2.43D-07 + New vectors created: 4 + + Right Eigenvector. + + Vector Nr. 121 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 122 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 123 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 124 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 124, NOld= 120, NNew= 4 + Right eigenvalues (eV) at iteration 11 + Root 1 = 7.881015927400 + Root 2 = 8.901884489535 + Root 3 = 13.271839926194 + Root 4 = 13.300693876047 + Root 5 = 16.372644853622 + Root 6 = 16.372644854160 + Root 7 = 16.939483300851 + Root 8 = 16.939483301942 + Root 9 = 18.657927186301 + Root 10 = 18.664430410629 + Norms of the Right Residuals + Root I= 1 Norm= 8.40D-07 Max= 1.49D-07 + Root I= 2 Norm= 4.53D-07 Max= 8.57D-08 + Root I= 3 Norm= 9.72D-07 Max= 1.40D-07 + Root I= 4 Norm= 4.22D-06 Max= 8.15D-07 + Root I= 5 Norm= 1.81D-07 Max= 3.24D-08 + Root I= 6 Norm= 1.93D-07 Max= 2.64D-08 + Root I= 7 Norm= 1.62D-07 Max= 2.51D-08 + Root I= 8 Norm= 1.88D-07 Max= 2.69D-08 + Root I= 9 Norm= 5.75D-06 Max= 8.20D-07 + Root I= 10 Norm= 1.37D-06 Max= 2.43D-07 + New vectors created: 4 + + Right Eigenvector. + + Vector Nr. 125 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 126 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 127 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 128 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 128, NOld= 124, NNew= 4 + Right eigenvalues (eV) at iteration 12 + Root 1 = 7.881015927400 + Root 2 = 8.901884489535 + Root 3 = 13.271839926194 + Root 4 = 13.300693876047 + Root 5 = 16.372644853238 + Root 6 = 16.372644853238 + Root 7 = 16.939483300494 + Root 8 = 16.939483300494 + Root 9 = 18.657927186301 + Root 10 = 18.664430410629 + Norms of the Right Residuals + Root I= 1 Norm= 8.40D-07 Max= 1.49D-07 + Root I= 2 Norm= 4.53D-07 Max= 8.57D-08 + Root I= 3 Norm= 9.72D-07 Max= 1.40D-07 + Root I= 4 Norm= 4.22D-06 Max= 8.15D-07 + Root I= 5 Norm= 2.23D-07 Max= 4.11D-08 + Root I= 6 Norm= 2.22D-07 Max= 4.41D-08 + Root I= 7 Norm= 1.86D-07 Max= 2.97D-08 + Root I= 8 Norm= 1.66D-07 Max= 2.58D-08 + Root I= 9 Norm= 5.75D-06 Max= 8.20D-07 + Root I= 10 Norm= 1.37D-06 Max= 2.43D-07 + New vectors created: 4 + + Right Eigenvector. + + Vector Nr. 129 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 130 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 131 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 132 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 132, NOld= 128, NNew= 4 + Right eigenvalues (eV) at iteration 13 + Root 1 = 7.881015927400 + Root 2 = 8.901884489535 + Root 3 = 13.271839926194 + Root 4 = 13.300693876047 + Root 5 = 16.372644852272 + Root 6 = 16.372644853345 + Root 7 = 16.939483300200 + Root 8 = 16.939483300200 + Root 9 = 18.657927186301 + Root 10 = 18.664430410629 + Norms of the Right Residuals + Root I= 1 Norm= 8.40D-07 Max= 1.49D-07 + Root I= 2 Norm= 4.53D-07 Max= 8.57D-08 + Root I= 3 Norm= 9.72D-07 Max= 1.40D-07 + Root I= 4 Norm= 4.22D-06 Max= 8.15D-07 + Root I= 5 Norm= 9.36D-08 Max= 1.54D-08 + Root I= 6 Norm= 1.11D-07 Max= 1.66D-08 + Root I= 7 Norm= 1.85D-07 Max= 2.85D-08 + Root I= 8 Norm= 1.57D-07 Max= 2.34D-08 + Root I= 9 Norm= 5.75D-06 Max= 8.20D-07 + Root I= 10 Norm= 1.37D-06 Max= 2.43D-07 + New vectors created: 2 + + Right Eigenvector. + + Vector Nr. 133 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 134 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 134, NOld= 132, NNew= 2 + Right eigenvalues (eV) at iteration 14 + Root 1 = 7.881015927400 + Root 2 = 8.901884489535 + Root 3 = 13.271839926194 + Root 4 = 13.300693876047 + Root 5 = 16.372644852377 + Root 6 = 16.372644852377 + Root 7 = 16.939483300377 + Root 8 = 16.939483300377 + Root 9 = 18.657927186301 + Root 10 = 18.664430410629 + Norms of the Right Residuals + Root I= 1 Norm= 8.40D-07 Max= 1.49D-07 + Root I= 2 Norm= 4.53D-07 Max= 8.57D-08 + Root I= 3 Norm= 9.72D-07 Max= 1.40D-07 + Root I= 4 Norm= 4.22D-06 Max= 8.15D-07 + Root I= 5 Norm= 1.80D-07 Max= 3.04D-08 + Root I= 6 Norm= 2.16D-07 Max= 3.92D-08 + Root I= 7 Norm= 1.40D-07 Max= 2.23D-08 + Root I= 8 Norm= 1.63D-07 Max= 2.55D-08 + Root I= 9 Norm= 5.75D-06 Max= 8.20D-07 + Root I= 10 Norm= 1.37D-06 Max= 2.43D-07 + New vectors created: 2 + + Right Eigenvector. + + Vector Nr. 135 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 136 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 136, NOld= 134, NNew= 2 + Right eigenvalues (eV) at iteration 15 + Root 1 = 7.881015927400 + Root 2 = 8.901884489535 + Root 3 = 13.271839926194 + Root 4 = 13.300693876047 + Root 5 = 16.372644852271 + Root 6 = 16.372644852271 + Root 7 = 16.939483300377 + Root 8 = 16.939483300377 + Root 9 = 18.657927186301 + Root 10 = 18.664430410629 + Norms of the Right Residuals + Root I= 1 Norm= 8.40D-07 Max= 1.49D-07 + Root I= 2 Norm= 4.53D-07 Max= 8.57D-08 + Root I= 3 Norm= 9.72D-07 Max= 1.40D-07 + Root I= 4 Norm= 4.22D-06 Max= 8.15D-07 + Root I= 5 Norm= 9.37D-08 Max= 1.43D-08 + Root I= 6 Norm= 7.51D-08 Max= 1.44D-08 + Root I= 7 Norm= 1.87D-07 Max= 2.80D-08 + Root I= 8 Norm= 1.64D-07 Max= 2.17D-08 + Root I= 9 Norm= 5.75D-06 Max= 8.20D-07 + Root I= 10 Norm= 1.37D-06 Max= 2.43D-07 + New vectors created: 1 + + Right Eigenvector. + + Vector Nr. 137 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 137, NOld= 136, NNew= 1 + Right eigenvalues (eV) at iteration 16 + Root 1 = 7.881015927400 + Root 2 = 8.901884489535 + Root 3 = 13.271839926194 + Root 4 = 13.300693876047 + Root 5 = 16.372644852271 + Root 6 = 16.372644852271 + Root 7 = 16.939483300429 + Root 8 = 16.939483300429 + Root 9 = 18.657927186301 + Root 10 = 18.664430410629 + Norms of the Right Residuals + Root I= 1 Norm= 8.40D-07 Max= 1.49D-07 + Root I= 2 Norm= 4.53D-07 Max= 8.57D-08 + Root I= 3 Norm= 9.72D-07 Max= 1.40D-07 + Root I= 4 Norm= 4.22D-06 Max= 8.15D-07 + Root I= 5 Norm= 1.13D-07 Max= 2.07D-08 + Root I= 6 Norm= 6.81D-08 Max= 9.54D-09 + Root I= 7 Norm= 1.60D-07 Max= 2.16D-08 + Root I= 8 Norm= 1.33D-07 Max= 2.36D-08 + Root I= 9 Norm= 5.75D-06 Max= 8.20D-07 + Root I= 10 Norm= 1.37D-06 Max= 2.43D-07 + New vectors created: 0 + Final Eigenvalues for Irrep 1: + Root Hartree eV nm + 1 0.289622018777 7.881015927400 157.320057063887 + 2 0.327138249755 8.901884489535 139.278584986983 + 3 0.487731164069 13.271839926194 93.418989553439 + 4 0.488791527261 13.300693876047 93.216330439178 + 5 0.601683653291 16.372644852271 75.726425791740 + 6 0.601683653291 16.372644852271 75.726425791740 + 7 0.622514583870 16.939483300429 73.192425850949 + 8 0.622514583870 16.939483300429 73.192425850949 + 9 0.685666237409 18.657927186301 66.451212025864 + 10 0.685905226516 18.664430410629 66.428058512514 + + ============================================== + + EOM-CCSD transition properties + + ============================================== + + Excitation energies and oscillator strengths: + + ---------------------------------------------- + Excited State 1: Singlet-A 7.8810 eV 157.32 nm f=? + Right Eigenvector + Alpha Singles Amplitudes + I SymI A SymA Value + 1 1 2 1 -0.679102 + Beta Singles Amplitudes + I SymI A SymA Value + 1 1 2 1 -0.679102 + Alpha-Beta Doubles Amplitudes + I SymI J SymJ A SymA B SymB Value + 1 1 1 1 2 1 7 1 0.154580 + 1 1 1 1 7 1 2 1 0.154580 + + ---------------------------------------------- + Excited State 2: Singlet-A 8.9019 eV 139.28 nm f=? + Right Eigenvector + Alpha Singles Amplitudes + I SymI A SymA Value + 1 1 3 1 -0.172301 + 1 1 7 1 -0.154024 + Beta Singles Amplitudes + I SymI A SymA Value + 1 1 3 1 -0.172301 + 1 1 7 1 -0.154024 + Alpha-Beta Doubles Amplitudes + I SymI J SymJ A SymA B SymB Value + 1 1 1 1 2 1 2 1 0.911280 + 1 1 1 1 2 1 4 1 0.149013 + 1 1 1 1 4 1 2 1 0.149013 + + ---------------------------------------------- + Excited State 3: Singlet-A 13.2718 eV 93.42 nm f=? + Right Eigenvector + Alpha Singles Amplitudes + I SymI A SymA Value + 1 1 3 1 0.602732 + Beta Singles Amplitudes + I SymI A SymA Value + 1 1 3 1 0.602732 + Alpha-Beta Doubles Amplitudes + I SymI J SymJ A SymA B SymB Value + 1 1 1 1 2 1 2 1 0.302733 + 1 1 1 1 2 1 4 1 -0.253717 + 1 1 1 1 4 1 2 1 -0.253717 + 1 1 1 1 4 1 4 1 -0.172889 + + ---------------------------------------------- + Excited State 4: Singlet-A 13.3007 eV 93.22 nm f=? + Right Eigenvector + Alpha Singles Amplitudes + I SymI A SymA Value + 1 1 4 1 0.556894 + Beta Singles Amplitudes + I SymI A SymA Value + 1 1 4 1 0.556894 + Alpha-Beta Doubles Amplitudes + I SymI J SymJ A SymA B SymB Value + 1 1 1 1 2 1 3 1 -0.414455 + 1 1 1 1 3 1 2 1 -0.414455 + + ---------------------------------------------- + Excited State 5: Singlet-A 16.3726 eV 75.73 nm f=? + Right Eigenvector + Alpha Singles Amplitudes + I SymI A SymA Value + 1 1 5 1 -0.640325 + 1 1 6 1 0.120066 + Beta Singles Amplitudes + I SymI A SymA Value + 1 1 5 1 -0.640325 + 1 1 6 1 0.120066 + Alpha-Beta Doubles Amplitudes + I SymI J SymJ A SymA B SymB Value + 1 1 1 1 2 1 8 1 0.126282 + 1 1 1 1 2 1 9 1 0.224762 + 1 1 1 1 8 1 2 1 0.126282 + 1 1 1 1 9 1 2 1 0.224762 + + ---------------------------------------------- + Excited State 6: Singlet-A 16.3726 eV 75.73 nm f=? + Right Eigenvector + Alpha Singles Amplitudes + I SymI A SymA Value + 1 1 6 1 0.650644 + Beta Singles Amplitudes + I SymI A SymA Value + 1 1 6 1 0.650644 + Alpha-Beta Doubles Amplitudes + I SymI J SymJ A SymA B SymB Value + 1 1 1 1 2 1 8 1 0.248068 + 1 1 1 1 8 1 2 1 0.248068 + + ---------------------------------------------- + Excited State 7: Singlet-A 16.9395 eV 73.19 nm f=? + Right Eigenvector + Alpha Singles Amplitudes + I SymI A SymA Value + 1 1 8 1 -0.321131 + 1 1 9 1 -0.319168 + Beta Singles Amplitudes + I SymI A SymA Value + 1 1 8 1 -0.321131 + 1 1 9 1 -0.319168 + Alpha-Beta Doubles Amplitudes + I SymI J SymJ A SymA B SymB Value + 1 1 1 1 2 1 5 1 0.470758 + 1 1 1 1 2 1 6 1 -0.234367 + 1 1 1 1 4 1 5 1 0.108998 + 1 1 1 1 5 1 2 1 0.470758 + 1 1 1 1 5 1 4 1 0.108998 + 1 1 1 1 6 1 2 1 -0.234367 + + ---------------------------------------------- + Excited State 8: Singlet-A 16.9395 eV 73.19 nm f=? + Right Eigenvector + Alpha Singles Amplitudes + I SymI A SymA Value + 1 1 8 1 0.146425 + 1 1 9 1 -0.428431 + Beta Singles Amplitudes + I SymI A SymA Value + 1 1 8 1 0.146425 + 1 1 9 1 -0.428431 + Alpha-Beta Doubles Amplitudes + I SymI J SymJ A SymA B SymB Value + 1 1 1 1 2 1 5 1 0.416765 + 1 1 1 1 2 1 6 1 0.320700 + 1 1 1 1 5 1 2 1 0.416765 + 1 1 1 1 6 1 2 1 0.320700 + + ---------------------------------------------- + Excited State 9: Singlet-A 18.6579 eV 66.45 nm f=? + Right Eigenvector + Alpha Singles Amplitudes + I SymI A SymA Value + 1 1 3 1 0.129080 + 1 1 7 1 -0.598243 + Beta Singles Amplitudes + I SymI A SymA Value + 1 1 3 1 0.129080 + 1 1 7 1 -0.598243 + Alpha-Beta Doubles Amplitudes + I SymI J SymJ A SymA B SymB Value + 1 1 1 1 2 1 2 1 -0.229928 + 1 1 1 1 2 1 4 1 0.241356 + 1 1 1 1 2 1 10 1 0.137245 + 1 1 1 1 4 1 2 1 0.241356 + 1 1 1 1 4 1 4 1 0.160519 + 1 1 1 1 10 1 2 1 0.137245 + + ---------------------------------------------- + Excited State 10: Singlet-A 18.6644 eV 66.43 nm f=? + Right Eigenvector + Alpha Singles Amplitudes + I SymI A SymA Value + 1 1 4 1 0.398519 + 1 1 10 1 0.106043 + Beta Singles Amplitudes + I SymI A SymA Value + 1 1 4 1 0.398519 + 1 1 10 1 0.106043 + Alpha-Beta Doubles Amplitudes + I SymI J SymJ A SymA B SymB Value + 1 1 1 1 2 1 3 1 0.496791 + 1 1 1 1 2 1 7 1 -0.204987 + 1 1 1 1 3 1 2 1 0.496791 + 1 1 1 1 3 1 4 1 0.137129 + 1 1 1 1 4 1 3 1 0.137129 + 1 1 1 1 4 1 7 1 -0.125399 + 1 1 1 1 7 1 2 1 -0.204987 + 1 1 1 1 7 1 4 1 -0.125399 + Total Energy, E(EOM-CCSD) = -0.335591800348 + SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=2 NState= 10 LETran= 350. + Discarding MO integrals. + Leave Link 913 at Fri Dec 4 12:46:39 2020, MaxMem= 33554432 cpu: 9.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l108.exe) + Variable Step Value + -------- ---- ----------- + 1 31 3.873939 + Leave Link 108 at Fri Dec 4 12:46:40 2020, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe) + --------------------------------------------------------------------------------------------------- + Z-MATRIX (ANGSTROMS AND DEGREES) + CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J + --------------------------------------------------------------------------------------------------- + 1 1 H + 2 2 H 1 2.050000( 1) + --------------------------------------------------------------------------------------------------- + Z-Matrix orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 0.000000 0.000000 2.050000 + --------------------------------------------------------------------- + Symmetry turned off by external request. + Stoichiometry H2 + Framework group D*H[C*(H.H)] + Deg. of freedom 1 + Full point group D*H NOp 8 + Rotational constants (GHZ): 0.0000000 238.6460917 238.6460917 + Leave Link 202 at Fri Dec 4 12:46:40 2020, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) + Standard basis: CC-pVQZ (6D, 10F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + 70 basis functions, 74 primitive gaussians, 70 cartesian basis functions + 1 alpha electrons 1 beta electrons + nuclear repulsion energy 0.2581352237 Hartrees. + IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 + IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 + NAtoms= 2 NActive= 2 NUniq= 2 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 1 integral format. + Two-electron integral symmetry is turned off. + Leave Link 301 at Fri Dec 4 12:46:40 2020, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + NBasis= 70 RedAO= T EigKep= 1.54D-03 NBF= 70 + NBsUse= 70 1.00D-06 EigRej= -1.00D+00 NBFU= 70 + Leave Link 302 at Fri Dec 4 12:46:40 2020, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l308.exe) + Leave Link 308 at Fri Dec 4 12:46:40 2020, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Fri Dec 4 12:46:40 2020, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) + Initial guess from the checkpoint file: "./Gau-33080.chk" + B after Tr= 0.000000 0.000000 0.047243 + Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. + Guess basis will be translated and rotated to current coordinates. + JPrj=2 DoOrth=T DoCkMO=T. + Generating alternative initial guess. + ExpMin= 8.99D-02 ExpMax= 8.26D+01 ExpMxC= 8.26D+01 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 + Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Harris En= -1.00707414983896 + Leave Link 401 at Fri Dec 4 12:46:41 2020, MaxMem= 33554432 cpu: 0.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe) + Closed shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + Two-electron integral symmetry not used. + Keep R1 ints in memory in canonical form, NReq=5071877. + IVT= 34094 IEndB= 34094 NGot= 33554432 MDV= 30431484 + LenX= 30431484 LenY= 30426143 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 2485 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + + Cycle 1 Pass 1 IDiag 1: + E=-0.919496594950410 + DIIS: error= 1.39D-03 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin=-0.919496594950410 IErMin= 1 ErrMin= 1.39D-03 + ErrMax= 1.39D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.11D-05 BMatP= 1.11D-05 + IDIUse=3 WtCom= 9.86D-01 WtEn= 1.39D-02 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 1.776 Goal= None Shift= 0.000 + GapD= 1.776 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. + RMSDP=6.68D-05 MaxDP=1.50D-03 OVMax= 3.21D-03 + + Cycle 2 Pass 1 IDiag 1: + E=-0.919517563809566 Delta-E= -0.000020968859 Rises=F Damp=F + DIIS: error= 2.15D-04 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin=-0.919517563809566 IErMin= 2 ErrMin= 2.15D-04 + ErrMax= 2.15D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.09D-07 BMatP= 1.11D-05 + IDIUse=3 WtCom= 9.98D-01 WtEn= 2.15D-03 + Coeff-Com: -0.155D+00 0.116D+01 + Coeff-En: 0.000D+00 0.100D+01 + Coeff: -0.155D+00 0.115D+01 + Gap= 0.336 Goal= None Shift= 0.000 + RMSDP=2.21D-05 MaxDP=4.87D-04 DE=-2.10D-05 OVMax= 8.54D-04 + + Cycle 3 Pass 1 IDiag 1: + E=-0.919518569361203 Delta-E= -0.000001005552 Rises=F Damp=F + DIIS: error= 2.29D-05 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin=-0.919518569361203 IErMin= 3 ErrMin= 2.29D-05 + ErrMax= 2.29D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.03D-09 BMatP= 3.09D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.260D-01-0.248D+00 0.122D+01 + Coeff: 0.260D-01-0.248D+00 0.122D+01 + Gap= 0.336 Goal= None Shift= 0.000 + RMSDP=4.60D-06 MaxDP=1.13D-04 DE=-1.01D-06 OVMax= 1.28D-04 + + Cycle 4 Pass 1 IDiag 1: + E=-0.919518587668290 Delta-E= -0.000000018307 Rises=F Damp=F + DIIS: error= 1.54D-06 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin=-0.919518587668290 IErMin= 4 ErrMin= 1.54D-06 + ErrMax= 1.54D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.02D-11 BMatP= 5.03D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.292D-02 0.314D-01-0.202D+00 0.117D+01 + Coeff: -0.292D-02 0.314D-01-0.202D+00 0.117D+01 + Gap= 0.336 Goal= None Shift= 0.000 + RMSDP=4.21D-07 MaxDP=1.07D-05 DE=-1.83D-08 OVMax= 8.09D-06 + + Cycle 5 Pass 1 IDiag 1: + E=-0.919518587750163 Delta-E= -0.000000000082 Rises=F Damp=F + DIIS: error= 5.96D-08 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin=-0.919518587750163 IErMin= 5 ErrMin= 5.96D-08 + ErrMax= 5.96D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.28D-14 BMatP= 3.02D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.257D-03-0.291D-02 0.196D-01-0.135D+00 0.112D+01 + Coeff: 0.257D-03-0.291D-02 0.196D-01-0.135D+00 0.112D+01 + Gap= 0.336 Goal= None Shift= 0.000 + RMSDP=1.45D-08 MaxDP=3.13D-07 DE=-8.19D-11 OVMax= 2.46D-07 + + Cycle 6 Pass 1 IDiag 1: + E=-0.919518587750261 Delta-E= 0.000000000000 Rises=F Damp=F + DIIS: error= 5.86D-09 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin=-0.919518587750261 IErMin= 6 ErrMin= 5.86D-09 + ErrMax= 5.86D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.12D-16 BMatP= 4.28D-14 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.317D-04 0.363D-03-0.248D-02 0.183D-01-0.189D+00 0.117D+01 + Coeff: -0.317D-04 0.363D-03-0.248D-02 0.183D-01-0.189D+00 0.117D+01 + Gap= 0.336 Goal= None Shift= 0.000 + RMSDP=1.03D-09 MaxDP=1.30D-08 DE=-9.79D-14 OVMax= 2.38D-08 + + SCF Done: E(RHF) = -0.919518587750 A.U. after 6 cycles + NFock= 6 Conv=0.10D-08 -V/T= 2.3871 + KE= 6.628859362472D-01 PE=-2.249122477139D+00 EE= 4.085827294391D-01 + Leave Link 502 at Fri Dec 4 12:46:42 2020, MaxMem= 33554432 cpu: 0.3 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) + Range of M.O.s used for correlation: 1 70 + NBasis= 70 NAE= 1 NBE= 1 NFC= 0 NFV= 0 + NROrb= 70 NOA= 1 NOB= 1 NVA= 69 NVB= 69 + + **** Warning!!: The largest alpha MO coefficient is 0.12479897D+02 + + Leave Link 801 at Fri Dec 4 12:46:42 2020, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l914.exe) + RHF ground state + Change in basis so generating new CIS guesses. + MDV= 33554432 DFT=F DoStab=F Mixed=F DoRPA=F DoScal=F NonHer=F + Keep R1, R2, and R3 ints in memory in canonical form, NReq=11207707. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 2485 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Making orbital integer symmetry assigments: + 40 initial guesses have been made. + Convergence on wavefunction: 0.001000000000000 + Davidson Disk Diagonalization: ConvIn= 1.00D-03 SkipCon=T Conv= 1.00D-03. + Max sub-space: 200 roots to seek: 40 dimension of matrix: 138 + Iteration 1 Dimension 40 NMult 0 NNew 40 + CISAX will form 40 AO SS matrices at one time. + NMat= 40 NSing= 40 JSym2X= 0. + New state 7 was old state 8 + New state 8 was old state 7 + Excitation Energies [eV] at current iteration: + Root 1 : 6.460218725236233 + Root 2 : 12.260585721812920 + Root 3 : 13.327493545263760 + Root 4 : 15.651417336104340 + Root 5 : 15.651417336104510 + Root 6 : 16.710448186611630 + Root 7 : 18.985071137029650 + Root 8 : 18.985071137029700 + Root 9 : 25.374718216807260 + Root 10 : 33.901041763925410 + Root 11 : 35.424926508710270 + Root 12 : 47.019250918613370 + Root 13 : 50.957137008470420 + Root 14 : 50.957137008471090 + Root 15 : 52.363953983516670 + Root 16 : 52.363953983517240 + Root 17 : 53.856478832959920 + Root 18 : 53.856478832960090 + Root 19 : 55.585606440577190 + Root 20 : 56.656363121121940 + Root 21 : 56.656363121122130 + Root 22 : 57.938806234624760 + Root 23 : 57.938806234624980 + Root 24 : 58.763206245212030 + Root 25 : 63.343173435364990 + Root 26 : 63.343173435365220 + Root 27 : 78.211351340651080 + Root 28 : 83.753453157230910 + Root 29 : 85.066079606946450 + Root 30 : 117.086604285005900 + Root 31 : 119.757805284021100 + Root 32 : 119.757805284024500 + Root 33 : 122.206434740469700 + Root 34 : 122.206434740474900 + Root 35 : 129.697033952858200 + Root 36 : 162.291696433515500 + Root 37 : 162.291696433515900 + Root 38 : 162.618088759968900 + Root 39 : 163.207426506511500 + Root 40 : 163.207426506511600 + Iteration 2 Dimension 63 NMult 40 NNew 23 + CISAX will form 23 AO SS matrices at one time. + NMat= 23 NSing= 23 JSym2X= 0. + Root 1 has converged. + Root 2 has converged. + Root 3 has converged. + Root 4 not converged, maximum delta is 0.268529365270782 + Root 5 not converged, maximum delta is 0.268529365270782 + Root 6 has converged. + Root 7 not converged, maximum delta is 0.118802758285151 + Root 8 not converged, maximum delta is 0.118802758285151 + Root 9 has converged. + Root 10 has converged. + Excitation Energies [eV] at current iteration: + Root 1 : 6.460177835776164 Change is -0.000040889460070 + Root 2 : 12.260546566836750 Change is -0.000039154976167 + Root 3 : 13.327432358651140 Change is -0.000061186612625 + Root 4 : 15.651405360412520 Change is -0.000011975691820 + Root 5 : 15.651405360412710 Change is -0.000011975691805 + Root 6 : 16.710430352270470 Change is -0.000017834341159 + Root 7 : 18.985060805863460 Change is -0.000010331166181 + Root 8 : 18.985060805863780 Change is -0.000010331165915 + Root 9 : 25.374692791159050 Change is -0.000025425648212 + Root 10 : 33.900913321201780 Change is -0.000128442723620 + Root 11 : 35.424817067388030 Change is -0.000109441322249 + Root 12 : 47.019164269487770 Change is -0.000086649125590 + Root 13 : 50.957076661014750 Change is -0.000060347455662 + Root 14 : 50.957076661015360 Change is -0.000060347455740 + Root 15 : 52.363855520865010 Change is -0.000098462651664 + Root 16 : 52.363855520865650 Change is -0.000098462651591 + Root 17 : 53.856361275293540 Change is -0.000117557666378 + Root 18 : 53.856361275293580 Change is -0.000117557666505 + Root 19 : 55.585525817909240 Change is -0.000080622667949 + Root 20 : 56.656236681985450 Change is -0.000126439136481 + Root 21 : 56.656236681985740 Change is -0.000126439136397 + Root 22 : 57.938631213203390 Change is -0.000175021421366 + Root 23 : 57.938631213203540 Change is -0.000175021421438 + Root 24 : 58.763102210488430 Change is -0.000104034723597 + Root 25 : 63.342991111820770 Change is -0.000182323544214 + Root 26 : 63.342991111821100 Change is -0.000182323544117 + Root 27 : 78.211110949345770 Change is -0.000240391305317 + Root 28 : 83.752793206902670 Change is -0.000659950328241 + Root 29 : 85.065419914429100 Change is -0.000659692517348 + Root 30 : 117.086146413813800 Change is -0.000457871192166 + Root 31 : 119.757338288698100 Change is -0.000466995322989 + Root 32 : 119.757338288701400 Change is -0.000466995323061 + Root 33 : 122.205959036467900 Change is -0.000475704001708 + Root 34 : 122.205959036473200 Change is -0.000475704001732 + Root 35 : 129.696578249251400 Change is -0.000455703606741 + Root 36 : 162.291694961349400 Change is -0.000001472166175 + Root 37 : 162.291694961349700 Change is -0.000001472166224 + Root 38 : 162.618055391044400 Change is -0.000033368924443 + Root 39 : 163.207424098255000 Change is -0.000002408256491 + Root 40 : 163.207424098255400 Change is -0.000002408256201 + Convergence achieved on expansion vectors. + *********************************************************************** + Excited states from singles matrix: + *********************************************************************** + + 1PDM for each excited state written to RWF 633 + Ground to excited state transition densities written to RWF 633 + Ground to excited state transition electric dipole moments (Au): + state X Y Z Dip. S. Osc. + 1 0.0000 0.0000 2.8288 8.0021 1.2665 + 2 0.0000 0.0000 0.0000 0.0000 0.0000 + 3 0.0000 0.0000 0.2060 0.0424 0.0139 + 4 1.4875 -0.1654 0.0000 2.2401 0.8590 + 5 0.1654 1.4875 0.0000 2.2401 0.8590 + 6 0.0000 0.0000 0.0000 0.0000 0.0000 + 7 0.0000 0.0000 0.0000 0.0000 0.0000 + 8 0.0000 0.0000 0.0000 0.0000 0.0000 + 9 0.0000 0.0000 0.3640 0.1325 0.0824 + 10 0.0000 0.0000 0.0000 0.0000 0.0000 + Ground to excited state transition velocity dipole moments (Au): + state X Y Z Dip. S. Osc. + 1 0.0000 0.0000 -0.3002 0.0901 0.2531 + 2 0.0000 0.0000 0.0000 0.0000 0.0000 + 3 0.0000 0.0000 0.0809 0.0065 0.0089 + 4 -0.6005 0.0668 0.0000 0.3651 0.4231 + 5 -0.0668 -0.6005 0.0000 0.3651 0.4231 + 6 0.0000 0.0000 0.0000 0.0000 0.0000 + 7 0.0000 0.0000 0.0000 0.0000 0.0000 + 8 0.0000 0.0000 0.0000 0.0000 0.0000 + 9 0.0000 0.0000 -0.3319 0.1101 0.0787 + 10 0.0000 0.0000 0.0000 0.0000 0.0000 + Ground to excited state transition magnetic dipole moments (Au): + state X Y Z + 1 0.0000 0.0000 0.0000 + 2 0.0000 0.0000 0.0000 + 3 0.0000 0.0000 0.0000 + 4 -0.1293 -1.1632 0.0000 + 5 1.1632 -0.1293 0.0000 + 6 0.0000 0.0000 0.0000 + 7 -0.8932 -0.0781 0.0000 + 8 -0.0781 0.8932 0.0000 + 9 0.0000 0.0000 0.0000 + 10 0.0000 0.0000 0.0000 + Ground to excited state transition velocity quadrupole moments (Au): + state XX YY ZZ XY XZ YZ + 1 0.0000 0.0000 -1.1631 0.0000 0.0000 0.0000 + 2 -0.9041 -0.9041 -0.7313 0.0000 0.0000 0.0000 + 3 0.0000 0.0000 0.3132 0.0000 0.0000 0.0000 + 4 0.0000 0.0000 0.0000 0.0000 -1.1632 0.1293 + 5 0.0000 0.0000 0.0000 0.0000 -0.1293 -1.1632 + 6 -0.1794 -0.1794 2.2475 0.0000 0.0000 0.0000 + 7 0.0000 0.0000 0.0000 0.0000 -0.1268 1.4501 + 8 0.0000 0.0000 0.0000 0.0000 1.4501 0.1268 + 9 0.0000 0.0000 -1.2856 0.0000 0.0000 0.0000 + 10 0.0852 0.0852 0.3741 0.0000 0.0000 0.0000 + <0|del|b> * + <0|del|b> * + Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss) + state XX YY ZZ R(velocity) E-M Angle + 1 0.0000 0.0000 0.0000 0.0000 90.00 + 2 0.0000 0.0000 0.0000 0.0000 90.00 + 3 0.0000 0.0000 0.0000 0.0000 90.00 + 4 0.0000 0.0000 0.0000 0.0000 90.00 + 5 0.0000 0.0000 0.0000 0.0000 90.00 + 6 0.0000 0.0000 0.0000 0.0000 90.00 + 7 0.0000 0.0000 0.0000 0.0000 90.00 + 8 0.0000 0.0000 0.0000 0.0000 90.00 + 9 0.0000 0.0000 0.0000 0.0000 90.00 + 10 0.0000 0.0000 0.0000 0.0000 90.00 + 1/2[<0|r|b>* + (<0|rxdel|b>*)*] + Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss) + state XX YY ZZ R(length) + 1 0.0000 0.0000 0.0000 0.0000 + 2 0.0000 0.0000 0.0000 0.0000 + 3 0.0000 0.0000 0.0000 0.0000 + 4 136.0632 -136.0615 0.0000 0.0005 + 5 -136.0615 136.0632 0.0000 0.0005 + 6 0.0000 0.0000 0.0000 0.0000 + 7 0.0000 0.0000 0.0000 0.0000 + 8 0.0000 0.0000 0.0000 0.0000 + 9 0.0000 0.0000 0.0000 0.0000 + 10 0.0000 0.0000 0.0000 0.0000 + 1/2[<0|del|b>* + (<0|r|b>*)*] (Au) + state X Y Z Dip. S. Osc.(frdel) + 1 0.0000 0.0000 -0.8493 0.8493 0.5662 + 2 0.0000 0.0000 0.0000 0.0000 0.0000 + 3 0.0000 0.0000 0.0167 -0.0167 -0.0111 + 4 -0.8933 -0.0110 0.0000 0.9043 0.6029 + 5 -0.0110 -0.8933 0.0000 0.9043 0.6029 + 6 0.0000 0.0000 0.0000 0.0000 0.0000 + 7 0.0000 0.0000 0.0000 0.0000 0.0000 + 8 0.0000 0.0000 0.0000 0.0000 0.0000 + 9 0.0000 0.0000 -0.1208 0.1208 0.0805 + 10 0.0000 0.0000 0.0000 0.0000 0.0000 + + Excitation energies and oscillator strengths: + + Excited state symmetry could not be determined. + Excited State 1: Singlet-?Sym 6.4602 eV 191.92 nm f=1.2665 =0.000 + 1 -> 2 0.70138 + + Excited state symmetry could not be determined. + Excited State 2: Singlet-?Sym 12.2605 eV 101.12 nm f=0.0000 =0.000 + 1 -> 3 0.70669 + + Excited state symmetry could not be determined. + Excited State 3: Singlet-?Sym 13.3274 eV 93.03 nm f=0.0139 =0.000 + 1 -> 4 0.70127 + + Excited state symmetry could not be determined. + Excited State 4: Singlet-?Sym 15.6514 eV 79.22 nm f=0.8590 =0.000 + 1 -> 5 0.70409 + + Excited state symmetry could not be determined. + Excited State 5: Singlet-?Sym 15.6514 eV 79.22 nm f=0.8590 =0.000 + 1 -> 6 0.70409 + + Excited state symmetry could not be determined. + Excited State 6: Singlet-?Sym 16.7104 eV 74.20 nm f=0.0000 =0.000 + 1 -> 7 0.70629 + + Excited state symmetry could not be determined. + Excited State 7: Singlet-?Sym 18.9851 eV 65.31 nm f=0.0000 =0.000 + 1 -> 8 0.29202 + 1 -> 9 0.64385 + + Excited state symmetry could not be determined. + Excited State 8: Singlet-?Sym 18.9851 eV 65.31 nm f=0.0000 =0.000 + 1 -> 8 0.64385 + 1 -> 9 -0.29202 + + Excited state symmetry could not be determined. + Excited State 9: Singlet-?Sym 25.3747 eV 48.86 nm f=0.0824 =0.000 + 1 -> 10 0.70551 + + Excited state symmetry could not be determined. + Excited State 10: Singlet-?Sym 33.9009 eV 36.57 nm f=0.0000 =0.000 + 1 -> 11 0.70636 + This state for optimization and/or second-order correction. + Total Energy, E(CIS) = 0.326317107157 + Copying the excited state density for this state as the 1-particle RhoCI density. + SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 10 LETran= 190. + Leave Link 914 at Fri Dec 4 12:46:46 2020, MaxMem= 33554432 cpu: 0.7 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) + Windowed orbitals will be sorted by symmetry type. + Range of M.O.s used for correlation: 1 70 + NBasis= 70 NAE= 1 NBE= 1 NFC= 0 NFV= 0 + NROrb= 70 NOA= 1 NOB= 1 NVA= 69 NVB= 69 + + **** Warning!!: The largest alpha MO coefficient is 0.12479897D+02 + + Leave Link 801 at Fri Dec 4 12:46:46 2020, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe) + Closed-shell transformation, MDV= 33554432 ITran=4 ISComp=1. + Semi-Direct transformation. + ModeAB= 2 MOrb= 1 LenV= 33275893 + LASXX= 166635 LTotXX= 166635 LenRXX= 166635 + LTotAB= 173881 MaxLAS= 173950 LenRXY= 173950 + NonZer= 333270 LenScr= 917504 LnRSAI= 0 + LnScr1= 0 LExtra= 0 Total= 1258089 + MaxDsk= -1 SrtSym= F ITran= 4 + DoSDTr: NPSUse= 1 + JobTyp=0 Pass 1: I= 1 to 1. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Complete sort for second half transformation. + Second half transformation complete. + Spin components of T(2) and E(2): + alpha-alpha T2 = 0.0000000000D+00 E2= 0.0000000000D+00 + alpha-beta T2 = 0.5902671793D-01 E2= -0.5475306819D-01 + beta-beta T2 = 0.0000000000D+00 E2= 0.0000000000D+00 + ANorm= 0.1029090238D+01 + E2 = -0.5475306819D-01 EUMP2 = -0.97427165593865D+00 + Leave Link 804 at Fri Dec 4 12:46:46 2020, MaxMem= 33554432 cpu: 0.3 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe) + CIDS: MDV= 33554432. + IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0 + Using DD3R+UMP44R for 1st iteration, S=T. + Using DD4RQ for 2nd and later iterations. + Keep R2 and R3 ints in memory in canonical form, NReq=8119048. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 2485 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Coupled Cluster theory with single and double substitutions + =========================================================== + Iterations= 50 Convergence= 0.100D-07 + Iteration Nr. 1 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + MP4(R+Q)= 0.32318939D-02 + Maximum subspace dimension= 5 + Norm of the A-vectors is 1.2599291D-01 conv= 1.00D-06. + RLE energy= -0.0783075117 + E3= -0.19778169D-01 EUMP3= -0.99404982498D+00 + E4(DQ)= -0.10903456D-01 UMP4(DQ)= -0.10049532813D+01 + E4(SDQ)= -0.13221419D-01 UMP4(SDQ)= -0.10072712441D+01 + VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: + DE(Corr)= -0.71222627E-01 E(Corr)= -0.99074121435 + NORM(A)= 0.10801308D+01 + Iteration Nr. 2 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Norm of the A-vectors is 6.5226207D-02 conv= 1.00D-06. + RLE energy= -0.1019009804 + DE(Corr)= -0.88239172E-01 E(CORR)= -1.0077577597 Delta=-1.70D-02 + NORM(A)= 0.11484974D+01 + Iteration Nr. 3 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Norm of the A-vectors is 1.0841420D-02 conv= 1.00D-06. + RLE energy= -0.0979168731 + DE(Corr)= -0.99694992E-01 E(CORR)= -1.0192135795 Delta=-1.15D-02 + NORM(A)= 0.11386227D+01 + Iteration Nr. 4 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Norm of the A-vectors is 4.7288528D-03 conv= 1.00D-06. + RLE energy= -0.0996514334 + DE(Corr)= -0.98651024E-01 E(CORR)= -1.0181696117 Delta= 1.04D-03 + NORM(A)= 0.11444199D+01 + Iteration Nr. 5 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Norm of the A-vectors is 1.0514619D-03 conv= 1.00D-06. + RLE energy= -0.0992951176 + DE(Corr)= -0.99494339E-01 E(CORR)= -1.0190129263 Delta=-8.43D-04 + NORM(A)= 0.11432161D+01 + Iteration Nr. 6 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Norm of the A-vectors is 1.5052248D-04 conv= 1.00D-06. + RLE energy= -0.0993343725 + DE(Corr)= -0.99316107E-01 E(CORR)= -1.0188346948 Delta= 1.78D-04 + NORM(A)= 0.11433553D+01 + Iteration Nr. 7 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Norm of the A-vectors is 1.9102360D-05 conv= 1.00D-06. + RLE energy= -0.0993402415 + DE(Corr)= -0.99337797E-01 E(CORR)= -1.0188563850 Delta=-2.17D-05 + NORM(A)= 0.11433726D+01 + Iteration Nr. 8 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Norm of the A-vectors is 1.7800120D-06 conv= 1.00D-06. + RLE energy= -0.0993400803 + DE(Corr)= -0.99340160E-01 E(CORR)= -1.0188587473 Delta=-2.36D-06 + NORM(A)= 0.11433721D+01 + Iteration Nr. 9 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Norm of the A-vectors is 4.7569162D-07 conv= 1.00D-06. + RLE energy= -0.0993401693 + DE(Corr)= -0.99340126E-01 E(CORR)= -1.0188587137 Delta= 3.37D-08 + NORM(A)= 0.11433723D+01 + Iteration Nr. 10 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Norm of the A-vectors is 9.6379344D-08 conv= 1.00D-06. + RLE energy= -0.0993401732 + DE(Corr)= -0.99340168E-01 E(CORR)= -1.0188587559 Delta=-4.23D-08 + NORM(A)= 0.11433723D+01 + Iteration Nr. 11 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Norm of the A-vectors is 1.9622116D-08 conv= 1.00D-06. + RLE energy= -0.0993401716 + DE(Corr)= -0.99340172E-01 E(CORR)= -1.0188587601 Delta=-4.16D-09 + NORM(A)= 0.11433723D+01 + CI/CC converged in 11 iterations to DelEn=-4.16D-09 Conv= 1.00D-08 ErrA1= 1.96D-08 Conv= 1.00D-06 + Dominant configurations: + *********************** + Spin Case I J A B Value + ABAB 1 1 2 2 -0.494638D+00 + ABAB 1 1 2 4 -0.138255D+00 + ABAB 1 1 4 2 -0.138255D+00 + Largest amplitude= 4.95D-01 + + Z-AMPLITUDE ITERATIONS + + + ====================================== + + EOM-CCSD + + ====================================== + + Processing Closed Shell Singlets + + ***************************************************** + Starting Irrep 1 + Dimension of the space: + Singles AA= 69, Singles BB= 69, Doubles AA= 0, + Doubles AB= 4761, Doubles BB= 0, Total= 4830 + EnOnly = T DoTwo = F, DoSame = F, DoRgt = T, DoLft = F, DoTrip = F, + MSek = 10, InMSek = 10, MConv = 10, MaxMI = 200, Conv = 1.00D-05 + + Right Eigenvector. + + Vector Nr. 1 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 2 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 3 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 4 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 5 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 6 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 7 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 8 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 9 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 10 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 10, NOld= 0, NNew= 10 + Right eigenvalues (eV) at iteration 1 + Root 1 = 9.298255777984 + Root 2 = 14.768566524694 + Root 3 = 16.125448150197 + Root 4 = 18.205318478145 + Root 5 = 18.205318478145 + Root 6 = 19.344991359522 + Root 7 = 21.610386538017 + Root 8 = 21.610386538017 + Root 9 = 28.039569325442 + Root 10 = 36.644041113613 + Right complex eigenvalues found among the MSek states: 4 + Norms of the Right Residuals + Root I= 1 Norm= 4.48D-01 Max= 1.22D-01 + Root I= 2 Norm= 3.52D-01 Max= 1.09D-01 + Root I= 3 Norm= 4.60D-01 Max= 1.15D-01 + Root I= 4 Norm= 3.50D-01 Max= 1.31D-01 + Root I= 5 Norm= 3.50D-01 Max= 1.37D-01 + Root I= 6 Norm= 3.93D-01 Max= 1.49D-01 + Root I= 7 Norm= 3.60D-01 Max= 1.08D-01 + Root I= 8 Norm= 3.60D-01 Max= 1.28D-01 + Root I= 9 Norm= 3.76D-01 Max= 1.31D-01 + Root I= 10 Norm= 5.43D-01 Max= 1.48D-01 + Root I= 11 Norm= 8.11D-01 Max= 6.45D-01 + Root I= 12 Norm= 8.11D-01 Max= 6.43D-01 + Root I= 13 Norm= 8.83D-01 Max= 7.99D-01 + Root I= 14 Norm= 8.83D-01 Max= 7.50D-01 + New vectors created: 14 + + Right Eigenvector. + + Vector Nr. 11 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 12 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 13 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 14 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 15 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 16 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 17 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 18 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 19 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 20 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 21 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 22 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 23 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 24 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 24, NOld= 10, NNew= 14 + Right eigenvalues (eV) at iteration 2 + Root 1 = 7.947292244933 + Root 2 = 9.577081593785 + Root 3 = 13.551355091277 + Root 4 = 13.767438158124 + Root 5 = 16.534124115802 + Root 6 = 16.534124115802 + Root 7 = 17.219477576012 + Root 8 = 17.219477576012 + Root 9 = 19.656523244667 + Root 10 = 21.962045938184 + Right complex eigenvalues found among the MSek states: 4 + Norms of the Right Residuals + Root I= 1 Norm= 1.61D-01 Max= 2.34D-02 + Root I= 2 Norm= 2.60D-01 Max= 4.01D-02 + Root I= 3 Norm= 2.10D-01 Max= 3.09D-02 + Root I= 4 Norm= 2.21D-01 Max= 5.04D-02 + Root I= 5 Norm= 1.16D-01 Max= 5.08D-02 + Root I= 6 Norm= 1.16D-01 Max= 4.51D-02 + Root I= 7 Norm= 1.35D-01 Max= 7.15D-02 + Root I= 8 Norm= 1.35D-01 Max= 6.84D-02 + Root I= 9 Norm= 3.29D-01 Max= 1.08D-01 + Root I= 10 Norm= 2.91D-01 Max= 6.43D-02 + Root I= 11 Norm= 7.17D-01 Max= 5.38D-01 + Root I= 12 Norm= 7.17D-01 Max= 6.04D-01 + Root I= 13 Norm= 6.69D-01 Max= 3.84D-01 + Root I= 14 Norm= 6.69D-01 Max= 3.79D-01 + New vectors created: 14 + + Right Eigenvector. + + Vector Nr. 25 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 26 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 27 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 28 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 29 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 30 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 31 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 32 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 33 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 34 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 35 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 36 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 37 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 38 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 38, NOld= 24, NNew= 14 + Right eigenvalues (eV) at iteration 3 + Root 1 = 7.863261694918 + Root 2 = 8.792204414484 + Root 3 = 13.255575496145 + Root 4 = 13.277805526655 + Root 5 = 16.375751823104 + Root 6 = 16.375751823104 + Root 7 = 16.845194158960 + Root 8 = 16.845194158960 + Root 9 = 18.642097136893 + Root 10 = 19.144812194080 + Right complex eigenvalues found among the MSek states: 4 + Norms of the Right Residuals + Root I= 1 Norm= 3.13D-02 Max= 4.44D-03 + Root I= 2 Norm= 5.66D-02 Max= 9.82D-03 + Root I= 3 Norm= 7.62D-02 Max= 1.47D-02 + Root I= 4 Norm= 6.72D-02 Max= 1.30D-02 + Root I= 5 Norm= 3.17D-02 Max= 9.06D-03 + Root I= 6 Norm= 3.17D-02 Max= 7.71D-03 + Root I= 7 Norm= 3.67D-02 Max= 1.01D-02 + Root I= 8 Norm= 3.67D-02 Max= 8.38D-03 + Root I= 9 Norm= 1.24D-01 Max= 3.05D-02 + Root I= 10 Norm= 2.18D-01 Max= 5.14D-02 + Root I= 11 Norm= 6.91D-01 Max= 5.85D-01 + Root I= 12 Norm= 6.91D-01 Max= 4.72D-01 + Root I= 13 Norm= 6.58D-01 Max= 3.31D-01 + Root I= 14 Norm= 6.58D-01 Max= 3.29D-01 + New vectors created: 14 + + Right Eigenvector. + + Vector Nr. 39 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 40 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 41 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 42 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 43 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 44 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 45 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 46 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 47 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 48 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 49 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 50 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 51 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 52 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 52, NOld= 38, NNew= 14 + Right eigenvalues (eV) at iteration 4 + Root 1 = 7.862197543776 + Root 2 = 8.762768787816 + Root 3 = 13.227069963807 + Root 4 = 13.256309571054 + Root 5 = 16.368916024750 + Root 6 = 16.368916024750 + Root 7 = 16.827048431454 + Root 8 = 16.827048431454 + Root 9 = 18.521197661217 + Root 10 = 18.622282973737 + Right complex eigenvalues found among the MSek states: 4 + Norms of the Right Residuals + Root I= 1 Norm= 3.96D-03 Max= 7.49D-04 + Root I= 2 Norm= 1.04D-02 Max= 2.54D-03 + Root I= 3 Norm= 1.61D-02 Max= 2.71D-03 + Root I= 4 Norm= 1.32D-02 Max= 3.01D-03 + Root I= 5 Norm= 5.45D-03 Max= 1.12D-03 + Root I= 6 Norm= 5.45D-03 Max= 1.12D-03 + Root I= 7 Norm= 8.04D-03 Max= 1.88D-03 + Root I= 8 Norm= 8.04D-03 Max= 2.53D-03 + Root I= 9 Norm= 4.39D-02 Max= 8.57D-03 + Root I= 10 Norm= 5.63D-02 Max= 9.32D-03 + Root I= 11 Norm= 6.11D-01 Max= 4.39D-01 + Root I= 12 Norm= 6.11D-01 Max= 4.47D-01 + Root I= 13 Norm= 7.10D-01 Max= 3.50D-01 + Root I= 14 Norm= 7.10D-01 Max= 4.19D-01 + New vectors created: 14 + + Right Eigenvector. + + Vector Nr. 53 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 54 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 55 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 56 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 57 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 58 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 59 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 60 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 61 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 62 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 63 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 64 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 65 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 66 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 66, NOld= 52, NNew= 14 + Right eigenvalues (eV) at iteration 5 + Root 1 = 7.861998190440 + Root 2 = 8.760636312915 + Root 3 = 13.221090031724 + Root 4 = 13.254487462575 + Root 5 = 16.366254704979 + Root 6 = 16.366254704979 + Root 7 = 16.823515593853 + Root 8 = 16.823515593853 + Root 9 = 18.502395132653 + Root 10 = 18.608572796808 + Right complex eigenvalues found among the MSek states: 4 + Norms of the Right Residuals + Root I= 1 Norm= 5.02D-04 Max= 7.42D-05 + Root I= 2 Norm= 1.80D-03 Max= 4.72D-04 + Root I= 3 Norm= 3.21D-03 Max= 5.19D-04 + Root I= 4 Norm= 2.19D-03 Max= 5.13D-04 + Root I= 5 Norm= 1.10D-03 Max= 2.53D-04 + Root I= 6 Norm= 1.10D-03 Max= 2.76D-04 + Root I= 7 Norm= 1.61D-03 Max= 2.63D-04 + Root I= 8 Norm= 1.61D-03 Max= 2.64D-04 + Root I= 9 Norm= 1.12D-02 Max= 2.66D-03 + Root I= 10 Norm= 1.56D-02 Max= 2.81D-03 + Root I= 11 Norm= 6.46D-01 Max= 5.48D-01 + Root I= 12 Norm= 6.46D-01 Max= 4.87D-01 + Root I= 13 Norm= 6.87D-01 Max= 3.49D-01 + Root I= 14 Norm= 6.87D-01 Max= 3.91D-01 + New vectors created: 14 + + Right Eigenvector. + + Vector Nr. 67 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 68 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 69 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 70 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 71 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 72 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 73 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 74 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 75 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 76 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 77 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 78 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 79 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 80 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 80, NOld= 66, NNew= 14 + Right eigenvalues (eV) at iteration 6 + Root 1 = 7.861962802209 + Root 2 = 8.760460550351 + Root 3 = 13.220301843648 + Root 4 = 13.254446627220 + Root 5 = 16.365858201371 + Root 6 = 16.365858201371 + Root 7 = 16.823024493392 + Root 8 = 16.823024493392 + Root 9 = 18.498281957478 + Root 10 = 18.608798724854 + Right complex eigenvalues found among the MSek states: 4 + Norms of the Right Residuals + Root I= 1 Norm= 6.88D-05 Max= 1.05D-05 + Root I= 2 Norm= 2.43D-04 Max= 5.04D-05 + Root I= 3 Norm= 3.96D-04 Max= 5.81D-05 + Root I= 4 Norm= 3.93D-04 Max= 7.44D-05 + Root I= 5 Norm= 1.52D-04 Max= 2.39D-05 + Root I= 6 Norm= 1.52D-04 Max= 2.26D-05 + Root I= 7 Norm= 2.45D-04 Max= 4.41D-05 + Root I= 8 Norm= 2.45D-04 Max= 4.24D-05 + Root I= 9 Norm= 2.55D-03 Max= 3.77D-04 + Root I= 10 Norm= 2.88D-03 Max= 6.10D-04 + Root I= 11 Norm= 6.43D-01 Max= 5.40D-01 + Root I= 12 Norm= 6.43D-01 Max= 4.54D-01 + Root I= 13 Norm= 6.70D-01 Max= 3.68D-01 + Root I= 14 Norm= 6.70D-01 Max= 3.95D-01 + New vectors created: 14 + + Right Eigenvector. + + Vector Nr. 81 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 82 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 83 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 84 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 85 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 86 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 87 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 88 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 89 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 90 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 91 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 92 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 93 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 94 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 94, NOld= 80, NNew= 14 + Right eigenvalues (eV) at iteration 7 + Root 1 = 7.861959351128 + Root 2 = 8.760469455525 + Root 3 = 13.220266589789 + Root 4 = 13.254452268190 + Root 5 = 16.365860990761 + Root 6 = 16.365860990761 + Root 7 = 16.823052435078 + Root 8 = 16.823052435078 + Root 9 = 18.497770395600 + Root 10 = 18.608495608527 + Right complex eigenvalues found among the MSek states: 4 + Norms of the Right Residuals + Root I= 1 Norm= 7.40D-06 Max= 1.29D-06 + Root I= 2 Norm= 4.51D-05 Max= 7.59D-06 + Root I= 3 Norm= 6.85D-05 Max= 9.92D-06 + Root I= 4 Norm= 6.86D-05 Max= 1.33D-05 + Root I= 5 Norm= 1.65D-05 Max= 2.82D-06 + Root I= 6 Norm= 1.65D-05 Max= 2.62D-06 + Root I= 7 Norm= 2.17D-05 Max= 3.97D-06 + Root I= 8 Norm= 2.17D-05 Max= 3.37D-06 + Root I= 9 Norm= 5.51D-04 Max= 9.46D-05 + Root I= 10 Norm= 6.89D-04 Max= 1.01D-04 + Root I= 11 Norm= 6.71D-01 Max= 5.20D-01 + Root I= 12 Norm= 6.71D-01 Max= 5.60D-01 + Root I= 13 Norm= 7.40D-01 Max= 4.29D-01 + Root I= 14 Norm= 7.40D-01 Max= 3.75D-01 + New vectors created: 14 + + Right Eigenvector. + + Vector Nr. 95 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 96 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 97 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 98 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 99 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 100 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 101 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 102 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 103 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 104 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 105 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 106 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 107 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 108 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 108, NOld= 94, NNew= 14 + Right eigenvalues (eV) at iteration 8 + Root 1 = 7.861959310302 + Root 2 = 8.760473496610 + Root 3 = 13.220268899500 + Root 4 = 13.254454740580 + Root 5 = 16.365860470566 + Root 6 = 16.365860470566 + Root 7 = 16.823051023226 + Root 8 = 16.823051023226 + Root 9 = 18.497747199216 + Root 10 = 18.608450922955 + Norms of the Right Residuals + Root I= 1 Norm= 8.71D-07 Max= 1.38D-07 + Root I= 2 Norm= 6.06D-06 Max= 9.79D-07 + Root I= 3 Norm= 8.78D-06 Max= 1.41D-06 + Root I= 4 Norm= 1.02D-05 Max= 1.35D-06 + Root I= 5 Norm= 2.10D-06 Max= 3.99D-07 + Root I= 6 Norm= 2.10D-06 Max= 3.99D-07 + Root I= 7 Norm= 1.80D-06 Max= 2.54D-07 + Root I= 8 Norm= 1.80D-06 Max= 2.57D-07 + Root I= 9 Norm= 1.23D-04 Max= 2.34D-05 + Root I= 10 Norm= 9.79D-05 Max= 1.81D-05 + New vectors created: 8 + + Right Eigenvector. + + Vector Nr. 109 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 110 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 111 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 112 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 113 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 114 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 115 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 116 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 116, NOld= 108, NNew= 8 + Right eigenvalues (eV) at iteration 9 + Root 1 = 7.861959307864 + Root 2 = 8.760472865062 + Root 3 = 13.220269839792 + Root 4 = 13.254455609073 + Root 5 = 16.365860400215 + Root 6 = 16.365860400850 + Root 7 = 16.823051046851 + Root 8 = 16.823051046851 + Root 9 = 18.497750366523 + Root 10 = 18.608436787636 + Norms of the Right Residuals + Root I= 1 Norm= 6.84D-07 Max= 1.33D-07 + Root I= 2 Norm= 1.07D-06 Max= 1.80D-07 + Root I= 3 Norm= 3.98D-06 Max= 8.23D-07 + Root I= 4 Norm= 1.20D-06 Max= 1.72D-07 + Root I= 5 Norm= 5.37D-07 Max= 9.89D-08 + Root I= 6 Norm= 5.39D-07 Max= 9.23D-08 + Root I= 7 Norm= 3.28D-07 Max= 3.69D-08 + Root I= 8 Norm= 3.17D-07 Max= 3.99D-08 + Root I= 9 Norm= 2.74D-05 Max= 4.29D-06 + Root I= 10 Norm= 1.36D-05 Max= 2.26D-06 + New vectors created: 6 + + Right Eigenvector. + + Vector Nr. 117 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 118 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 119 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 120 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 121 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 122 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 122, NOld= 116, NNew= 6 + Right eigenvalues (eV) at iteration 10 + Root 1 = 7.861959309723 + Root 2 = 8.760472699966 + Root 3 = 13.220269844827 + Root 4 = 13.254455651797 + Root 5 = 16.365860334201 + Root 6 = 16.365860334201 + Root 7 = 16.823051056476 + Root 8 = 16.823051060317 + Root 9 = 18.497750636675 + Root 10 = 18.608435761139 + Norms of the Right Residuals + Root I= 1 Norm= 6.92D-07 Max= 1.30D-07 + Root I= 2 Norm= 4.05D-07 Max= 7.47D-08 + Root I= 3 Norm= 3.99D-06 Max= 8.09D-07 + Root I= 4 Norm= 1.18D-06 Max= 1.89D-07 + Root I= 5 Norm= 2.16D-07 Max= 3.09D-08 + Root I= 6 Norm= 2.13D-07 Max= 3.03D-08 + Root I= 7 Norm= 1.92D-07 Max= 2.46D-08 + Root I= 8 Norm= 1.23D-07 Max= 1.85D-08 + Root I= 9 Norm= 5.17D-06 Max= 6.73D-07 + Root I= 10 Norm= 1.12D-06 Max= 2.44D-07 + New vectors created: 4 + + Right Eigenvector. + + Vector Nr. 123 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 124 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 125 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 126 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 126, NOld= 122, NNew= 4 + Right eigenvalues (eV) at iteration 11 + Root 1 = 7.861959309723 + Root 2 = 8.760472699966 + Root 3 = 13.220269844827 + Root 4 = 13.254455651797 + Root 5 = 16.365860327159 + Root 6 = 16.365860330042 + Root 7 = 16.823051060158 + Root 8 = 16.823051061541 + Root 9 = 18.497750636675 + Root 10 = 18.608435761140 + Norms of the Right Residuals + Root I= 1 Norm= 6.92D-07 Max= 1.30D-07 + Root I= 2 Norm= 4.05D-07 Max= 7.47D-08 + Root I= 3 Norm= 3.99D-06 Max= 8.09D-07 + Root I= 4 Norm= 1.18D-06 Max= 1.89D-07 + Root I= 5 Norm= 1.71D-07 Max= 3.15D-08 + Root I= 6 Norm= 1.86D-07 Max= 3.46D-08 + Root I= 7 Norm= 1.83D-07 Max= 2.60D-08 + Root I= 8 Norm= 1.38D-07 Max= 1.87D-08 + Root I= 9 Norm= 5.17D-06 Max= 6.73D-07 + Root I= 10 Norm= 1.12D-06 Max= 2.44D-07 + New vectors created: 3 + + Right Eigenvector. + + Vector Nr. 127 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 128 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 129 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 129, NOld= 126, NNew= 3 + Right eigenvalues (eV) at iteration 12 + Root 1 = 7.861959309723 + Root 2 = 8.760472699967 + Root 3 = 13.220269844827 + Root 4 = 13.254455651797 + Root 5 = 16.365860326705 + Root 6 = 16.365860328115 + Root 7 = 16.823051060733 + Root 8 = 16.823051061297 + Root 9 = 18.497750636675 + Root 10 = 18.608435761139 + Norms of the Right Residuals + Root I= 1 Norm= 6.92D-07 Max= 1.30D-07 + Root I= 2 Norm= 4.05D-07 Max= 7.47D-08 + Root I= 3 Norm= 3.99D-06 Max= 8.09D-07 + Root I= 4 Norm= 1.18D-06 Max= 1.89D-07 + Root I= 5 Norm= 1.63D-07 Max= 2.75D-08 + Root I= 6 Norm= 1.64D-07 Max= 3.04D-08 + Root I= 7 Norm= 2.26D-07 Max= 3.52D-08 + Root I= 8 Norm= 1.99D-07 Max= 2.88D-08 + Root I= 9 Norm= 5.17D-06 Max= 6.73D-07 + Root I= 10 Norm= 1.12D-06 Max= 2.44D-07 + New vectors created: 2 + + Right Eigenvector. + + Vector Nr. 130 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 131 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 131, NOld= 129, NNew= 2 + Right eigenvalues (eV) at iteration 13 + Root 1 = 7.861959309723 + Root 2 = 8.760472699966 + Root 3 = 13.220269844827 + Root 4 = 13.254455651797 + Root 5 = 16.365860326705 + Root 6 = 16.365860328116 + Root 7 = 16.823051061662 + Root 8 = 16.823051061662 + Root 9 = 18.497750636674 + Root 10 = 18.608435761140 + Norms of the Right Residuals + Root I= 1 Norm= 6.92D-07 Max= 1.30D-07 + Root I= 2 Norm= 4.05D-07 Max= 7.47D-08 + Root I= 3 Norm= 3.99D-06 Max= 8.09D-07 + Root I= 4 Norm= 1.18D-06 Max= 1.89D-07 + Root I= 5 Norm= 1.63D-07 Max= 2.75D-08 + Root I= 6 Norm= 1.64D-07 Max= 3.04D-08 + Root I= 7 Norm= 1.21D-07 Max= 1.78D-08 + Root I= 8 Norm= 1.10D-07 Max= 1.81D-08 + Root I= 9 Norm= 5.17D-06 Max= 6.73D-07 + Root I= 10 Norm= 1.12D-06 Max= 2.44D-07 + New vectors created: 0 + Final Eigenvalues for Irrep 1: + Root Hartree eV nm + 1 0.288921700933 7.861959309723 157.701385440475 + 2 0.321941461885 8.760472699966 141.526823709496 + 3 0.485835998368 13.220269844827 93.783401547218 + 4 0.487092303712 13.254455651797 93.541515999707 + 5 0.601434326553 16.365860326705 75.757818450699 + 6 0.601434326605 16.365860328116 75.757818444169 + 7 0.618235777641 16.823051061662 73.698990205497 + 8 0.618235777641 16.823051061662 73.698990205497 + 9 0.679779857265 18.497750636674 67.026629333073 + 10 0.683847460921 18.608435761140 66.627947202805 + + ============================================== + + EOM-CCSD transition properties + + ============================================== + + Excitation energies and oscillator strengths: + + ---------------------------------------------- + Excited State 1: Singlet-A 7.8620 eV 157.70 nm f=? + Right Eigenvector + Alpha Singles Amplitudes + I SymI A SymA Value + 1 1 2 1 0.677427 + Beta Singles Amplitudes + I SymI A SymA Value + 1 1 2 1 0.677427 + Alpha-Beta Doubles Amplitudes + I SymI J SymJ A SymA B SymB Value + 1 1 1 1 2 1 7 1 -0.157995 + 1 1 1 1 7 1 2 1 -0.157995 + + ---------------------------------------------- + Excited State 2: Singlet-A 8.7605 eV 141.53 nm f=? + Right Eigenvector + Alpha Singles Amplitudes + I SymI A SymA Value + 1 1 3 1 -0.171004 + 1 1 7 1 -0.152475 + Beta Singles Amplitudes + I SymI A SymA Value + 1 1 3 1 -0.171004 + 1 1 7 1 -0.152475 + Alpha-Beta Doubles Amplitudes + I SymI J SymJ A SymA B SymB Value + 1 1 1 1 2 1 2 1 0.914687 + 1 1 1 1 2 1 4 1 0.142554 + 1 1 1 1 4 1 2 1 0.142554 + + ---------------------------------------------- + Excited State 3: Singlet-A 13.2203 eV 93.78 nm f=? + Right Eigenvector + Alpha Singles Amplitudes + I SymI A SymA Value + 1 1 4 1 -0.552959 + Beta Singles Amplitudes + I SymI A SymA Value + 1 1 4 1 -0.552959 + Alpha-Beta Doubles Amplitudes + I SymI J SymJ A SymA B SymB Value + 1 1 1 1 2 1 3 1 0.419995 + 1 1 1 1 3 1 2 1 0.419995 + + ---------------------------------------------- + Excited State 4: Singlet-A 13.2545 eV 93.54 nm f=? + Right Eigenvector + Alpha Singles Amplitudes + I SymI A SymA Value + 1 1 3 1 0.596188 + Beta Singles Amplitudes + I SymI A SymA Value + 1 1 3 1 0.596188 + Alpha-Beta Doubles Amplitudes + I SymI J SymJ A SymA B SymB Value + 1 1 1 1 2 1 2 1 0.296802 + 1 1 1 1 2 1 4 1 -0.271485 + 1 1 1 1 4 1 2 1 -0.271485 + 1 1 1 1 4 1 4 1 -0.175691 + + ---------------------------------------------- + Excited State 5: Singlet-A 16.3659 eV 75.76 nm f=? + Right Eigenvector + Alpha Singles Amplitudes + I SymI A SymA Value + 1 1 5 1 0.276681 + 1 1 6 1 0.584305 + Beta Singles Amplitudes + I SymI A SymA Value + 1 1 5 1 0.276681 + 1 1 6 1 0.584305 + Alpha-Beta Doubles Amplitudes + I SymI J SymJ A SymA B SymB Value + 1 1 1 1 2 1 8 1 -0.247531 + 1 1 1 1 2 1 9 1 -0.108511 + 1 1 1 1 8 1 2 1 -0.247531 + 1 1 1 1 9 1 2 1 -0.108511 + + ---------------------------------------------- + Excited State 6: Singlet-A 16.3659 eV 75.76 nm f=? + Right Eigenvector + Alpha Singles Amplitudes + I SymI A SymA Value + 1 1 5 1 -0.545352 + 1 1 6 1 0.347212 + Beta Singles Amplitudes + I SymI A SymA Value + 1 1 5 1 -0.545352 + 1 1 6 1 0.347212 + Alpha-Beta Doubles Amplitudes + I SymI J SymJ A SymA B SymB Value + 1 1 1 1 2 1 9 1 -0.259106 + 1 1 1 1 9 1 2 1 -0.259106 + + ---------------------------------------------- + Excited State 7: Singlet-A 16.8231 eV 73.70 nm f=? + Right Eigenvector + Alpha Singles Amplitudes + I SymI A SymA Value + 1 1 8 1 0.378646 + 1 1 9 1 -0.249430 + Beta Singles Amplitudes + I SymI A SymA Value + 1 1 8 1 0.378646 + 1 1 9 1 -0.249430 + Alpha-Beta Doubles Amplitudes + I SymI J SymJ A SymA B SymB Value + 1 1 1 1 2 1 5 1 -0.521596 + 1 1 1 1 4 1 5 1 -0.117301 + 1 1 1 1 5 1 2 1 -0.521596 + 1 1 1 1 5 1 4 1 -0.117301 + + ---------------------------------------------- + Excited State 8: Singlet-A 16.8231 eV 73.70 nm f=? + Right Eigenvector + Alpha Singles Amplitudes + I SymI A SymA Value + 1 1 8 1 -0.233125 + 1 1 9 1 -0.388897 + Beta Singles Amplitudes + I SymI A SymA Value + 1 1 8 1 -0.233125 + 1 1 9 1 -0.388897 + Alpha-Beta Doubles Amplitudes + I SymI J SymJ A SymA B SymB Value + 1 1 1 1 2 1 6 1 0.518164 + 1 1 1 1 4 1 6 1 0.116529 + 1 1 1 1 6 1 2 1 0.518164 + 1 1 1 1 6 1 4 1 0.116529 + + ---------------------------------------------- + Excited State 9: Singlet-A 18.4978 eV 67.03 nm f=? + Right Eigenvector + Alpha Singles Amplitudes + I SymI A SymA Value + 1 1 3 1 -0.123750 + 1 1 7 1 0.607811 + Beta Singles Amplitudes + I SymI A SymA Value + 1 1 3 1 -0.123750 + 1 1 7 1 0.607811 + Alpha-Beta Doubles Amplitudes + I SymI J SymJ A SymA B SymB Value + 1 1 1 1 2 1 2 1 0.224974 + 1 1 1 1 2 1 4 1 -0.222460 + 1 1 1 1 2 1 10 1 -0.146214 + 1 1 1 1 4 1 2 1 -0.222460 + 1 1 1 1 4 1 4 1 -0.146054 + 1 1 1 1 10 1 2 1 -0.146214 + + ---------------------------------------------- + Excited State 10: Singlet-A 18.6084 eV 66.63 nm f=? + Right Eigenvector + Alpha Singles Amplitudes + I SymI A SymA Value + 1 1 4 1 -0.398765 + 1 1 10 1 -0.115149 + Beta Singles Amplitudes + I SymI A SymA Value + 1 1 4 1 -0.398765 + 1 1 10 1 -0.115149 + Alpha-Beta Doubles Amplitudes + I SymI J SymJ A SymA B SymB Value + 1 1 1 1 2 1 3 1 -0.483781 + 1 1 1 1 2 1 7 1 0.232422 + 1 1 1 1 3 1 2 1 -0.483781 + 1 1 1 1 3 1 4 1 -0.127175 + 1 1 1 1 4 1 3 1 -0.127175 + 1 1 1 1 4 1 7 1 0.130163 + 1 1 1 1 7 1 2 1 0.232422 + 1 1 1 1 7 1 4 1 0.130163 + Total Energy, E(EOM-CCSD) = -0.335011299180 + SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=2 NState= 10 LETran= 350. + Discarding MO integrals. + Leave Link 913 at Fri Dec 4 12:47:58 2020, MaxMem= 33554432 cpu: 8.6 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l108.exe) + Variable Step Value + -------- ---- ----------- + 1 32 3.968425 + Leave Link 108 at Fri Dec 4 12:47:58 2020, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe) + --------------------------------------------------------------------------------------------------- + Z-MATRIX (ANGSTROMS AND DEGREES) + CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J + --------------------------------------------------------------------------------------------------- + 1 1 H + 2 2 H 1 2.100000( 1) + --------------------------------------------------------------------------------------------------- + Z-Matrix orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 0.000000 0.000000 2.100000 + --------------------------------------------------------------------- + Symmetry turned off by external request. + Stoichiometry H2 + Framework group D*H[C*(H.H)] + Deg. of freedom 1 + Full point group D*H NOp 8 + Rotational constants (GHZ): 0.0000000 227.4172790 227.4172790 + Leave Link 202 at Fri Dec 4 12:47:58 2020, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) + Standard basis: CC-pVQZ (6D, 10F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + 70 basis functions, 74 primitive gaussians, 70 cartesian basis functions + 1 alpha electrons 1 beta electrons + nuclear repulsion energy 0.2519891469 Hartrees. + IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 + IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 + NAtoms= 2 NActive= 2 NUniq= 2 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 1 integral format. + Two-electron integral symmetry is turned off. + Leave Link 301 at Fri Dec 4 12:47:58 2020, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + NBasis= 70 RedAO= T EigKep= 1.58D-03 NBF= 70 + NBsUse= 70 1.00D-06 EigRej= -1.00D+00 NBFU= 70 + Leave Link 302 at Fri Dec 4 12:47:59 2020, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l308.exe) + Leave Link 308 at Fri Dec 4 12:47:59 2020, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Fri Dec 4 12:47:59 2020, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) + Initial guess from the checkpoint file: "./Gau-33080.chk" + B after Tr= 0.000000 0.000000 0.047243 + Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. + Guess basis will be translated and rotated to current coordinates. + JPrj=2 DoOrth=T DoCkMO=T. + Generating alternative initial guess. + ExpMin= 8.99D-02 ExpMax= 8.26D+01 ExpMxC= 8.26D+01 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 + Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Harris En= -1.00256037424976 + Leave Link 401 at Fri Dec 4 12:47:59 2020, MaxMem= 33554432 cpu: 0.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe) + Closed shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + Two-electron integral symmetry not used. + Keep R1 ints in memory in canonical form, NReq=5071821. + IVT= 34094 IEndB= 34094 NGot= 33554432 MDV= 30431484 + LenX= 30431484 LenY= 30426143 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 2485 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + + Cycle 1 Pass 1 IDiag 1: + E=-0.913251952442496 + DIIS: error= 1.31D-03 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin=-0.913251952442496 IErMin= 1 ErrMin= 1.31D-03 + ErrMax= 1.31D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.92D-06 BMatP= 9.92D-06 + IDIUse=3 WtCom= 9.87D-01 WtEn= 1.31D-02 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 1.747 Goal= None Shift= 0.000 + GapD= 1.747 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. + RMSDP=6.62D-05 MaxDP=1.49D-03 OVMax= 3.07D-03 + + Cycle 2 Pass 1 IDiag 1: + E=-0.913270924012731 Delta-E= -0.000018971570 Rises=F Damp=F + DIIS: error= 2.02D-04 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin=-0.913270924012731 IErMin= 2 ErrMin= 2.02D-04 + ErrMax= 2.02D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.78D-07 BMatP= 9.92D-06 + IDIUse=3 WtCom= 9.98D-01 WtEn= 2.02D-03 + Coeff-Com: -0.156D+00 0.116D+01 + Coeff-En: 0.000D+00 0.100D+01 + Coeff: -0.155D+00 0.116D+01 + Gap= 0.326 Goal= None Shift= 0.000 + RMSDP=2.17D-05 MaxDP=4.80D-04 DE=-1.90D-05 OVMax= 8.18D-04 + + Cycle 3 Pass 1 IDiag 1: + E=-0.913271838570437 Delta-E= -0.000000914558 Rises=F Damp=F + DIIS: error= 2.30D-05 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin=-0.913271838570437 IErMin= 3 ErrMin= 2.30D-05 + ErrMax= 2.30D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.53D-09 BMatP= 2.78D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.259D-01-0.247D+00 0.122D+01 + Coeff: 0.259D-01-0.247D+00 0.122D+01 + Gap= 0.326 Goal= None Shift= 0.000 + RMSDP=4.47D-06 MaxDP=1.09D-04 DE=-9.15D-07 OVMax= 1.22D-04 + + Cycle 4 Pass 1 IDiag 1: + E=-0.913271855120589 Delta-E= -0.000000016550 Rises=F Damp=F + DIIS: error= 1.40D-06 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin=-0.913271855120589 IErMin= 4 ErrMin= 1.40D-06 + ErrMax= 1.40D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.66D-11 BMatP= 4.53D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.285D-02 0.308D-01-0.199D+00 0.117D+01 + Coeff: -0.285D-02 0.308D-01-0.199D+00 0.117D+01 + Gap= 0.326 Goal= None Shift= 0.000 + RMSDP=3.99D-07 MaxDP=1.01D-05 DE=-1.66D-08 OVMax= 7.59D-06 + + Cycle 5 Pass 1 IDiag 1: + E=-0.913271855192616 Delta-E= -0.000000000072 Rises=F Damp=F + DIIS: error= 5.61D-08 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin=-0.913271855192616 IErMin= 5 ErrMin= 5.61D-08 + ErrMax= 5.61D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.86D-14 BMatP= 2.66D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.248D-03-0.282D-02 0.191D-01-0.134D+00 0.112D+01 + Coeff: 0.248D-03-0.282D-02 0.191D-01-0.134D+00 0.112D+01 + Gap= 0.326 Goal= None Shift= 0.000 + RMSDP=1.40D-08 MaxDP=2.95D-07 DE=-7.20D-11 OVMax= 2.36D-07 + + Cycle 6 Pass 1 IDiag 1: + E=-0.913271855192707 Delta-E= 0.000000000000 Rises=F Damp=F + DIIS: error= 5.66D-09 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin=-0.913271855192707 IErMin= 6 ErrMin= 5.66D-09 + ErrMax= 5.66D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.87D-16 BMatP= 3.86D-14 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.306D-04 0.355D-03-0.245D-02 0.184D-01-0.191D+00 0.118D+01 + Coeff: -0.306D-04 0.355D-03-0.245D-02 0.184D-01-0.191D+00 0.118D+01 + Gap= 0.326 Goal= None Shift= 0.000 + RMSDP=9.89D-10 MaxDP=1.26D-08 DE=-9.04D-14 OVMax= 2.30D-08 + + SCF Done: E(RHF) = -0.913271855193 A.U. after 6 cycles + NFock= 6 Conv=0.99D-09 -V/T= 2.3829 + KE= 6.603811367465D-01 PE=-2.229602652728D+00 EE= 4.039605138407D-01 + Leave Link 502 at Fri Dec 4 12:48:00 2020, MaxMem= 33554432 cpu: 0.3 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) + Range of M.O.s used for correlation: 1 70 + NBasis= 70 NAE= 1 NBE= 1 NFC= 0 NFV= 0 + NROrb= 70 NOA= 1 NOB= 1 NVA= 69 NVB= 69 + + **** Warning!!: The largest alpha MO coefficient is 0.12467403D+02 + + Leave Link 801 at Fri Dec 4 12:48:00 2020, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l914.exe) + RHF ground state + Change in basis so generating new CIS guesses. + MDV= 33554432 DFT=F DoStab=F Mixed=F DoRPA=F DoScal=F NonHer=F + Keep R1, R2, and R3 ints in memory in canonical form, NReq=11207707. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 2485 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Making orbital integer symmetry assigments: + 40 initial guesses have been made. + Convergence on wavefunction: 0.001000000000000 + Davidson Disk Diagonalization: ConvIn= 1.00D-03 SkipCon=T Conv= 1.00D-03. + Max sub-space: 200 roots to seek: 40 dimension of matrix: 138 + Iteration 1 Dimension 40 NMult 0 NNew 40 + CISAX will form 40 AO SS matrices at one time. + NMat= 40 NSing= 40 JSym2X= 0. + Excitation Energies [eV] at current iteration: + Root 1 : 6.354418105727244 + Root 2 : 12.218460488484560 + Root 3 : 13.216098970195310 + Root 4 : 15.631134908549390 + Root 5 : 15.631134908549480 + Root 6 : 16.464538089788750 + Root 7 : 18.803345453341260 + Root 8 : 18.803345453341360 + Root 9 : 25.046000593686350 + Root 10 : 33.700649422263510 + Root 11 : 35.347428930448710 + Root 12 : 47.987293210043990 + Root 13 : 50.800240619173910 + Root 14 : 50.800240619174170 + Root 15 : 52.228110144660300 + Root 16 : 52.228110144661360 + Root 17 : 54.289704647322790 + Root 18 : 54.289704647322790 + Root 19 : 55.025132993434180 + Root 20 : 56.709563954377850 + Root 21 : 56.709563954377910 + Root 22 : 57.763459256701660 + Root 23 : 57.763459256701740 + Root 24 : 57.944852690585550 + Root 25 : 62.591126558940800 + Root 26 : 62.591126558940860 + Root 27 : 76.759877615414240 + Root 28 : 83.976770309421060 + Root 29 : 84.929635553678340 + Root 30 : 116.854143938130000 + Root 31 : 119.840613237517400 + Root 32 : 119.840613237519100 + Root 33 : 121.985939956578800 + Root 34 : 121.985939956585200 + Root 35 : 129.566696901376500 + Root 36 : 162.571013203044600 + Root 37 : 162.571013203045100 + Root 38 : 162.580082524291400 + Root 39 : 163.216835561649700 + Root 40 : 163.216835561651000 + Iteration 2 Dimension 63 NMult 40 NNew 23 + CISAX will form 23 AO SS matrices at one time. + NMat= 23 NSing= 23 JSym2X= 0. + Root 1 has converged. + Root 2 has converged. + Root 3 has converged. + Root 4 not converged, maximum delta is 0.205944292094862 + Root 5 not converged, maximum delta is 0.205944292094863 + Root 6 has converged. + New state 7 was old state 8 + Root 7 not converged, maximum delta is 0.339387466247109 + New state 8 was old state 7 + Root 8 not converged, maximum delta is 0.339387466247109 + Root 9 has converged. + Root 10 has converged. + Excitation Energies [eV] at current iteration: + Root 1 : 6.354377439843409 Change is -0.000040665883834 + Root 2 : 12.218420207827760 Change is -0.000040280656801 + Root 3 : 13.216039267233510 Change is -0.000059702961796 + Root 4 : 15.631122724168880 Change is -0.000012184380509 + Root 5 : 15.631122724168990 Change is -0.000012184380494 + Root 6 : 16.464520057983140 Change is -0.000018031805607 + Root 7 : 18.803335310631890 Change is -0.000010142709478 + Root 8 : 18.803335310631940 Change is -0.000010142709321 + Root 9 : 25.045978594495310 Change is -0.000021999191038 + Root 10 : 33.700524048744340 Change is -0.000125373519169 + Root 11 : 35.347316694938580 Change is -0.000112235510127 + Root 12 : 47.987204860060450 Change is -0.000088349983539 + Root 13 : 50.800181122180100 Change is -0.000059496994066 + Root 14 : 50.800181122180190 Change is -0.000059496993722 + Root 15 : 52.228011802757310 Change is -0.000098341902987 + Root 16 : 52.228011802758420 Change is -0.000098341902939 + Root 17 : 54.289589363878560 Change is -0.000115283444223 + Root 18 : 54.289589363878630 Change is -0.000115283444156 + Root 19 : 55.025051287615410 Change is -0.000081705818768 + Root 20 : 56.709438145750020 Change is -0.000125808627832 + Root 21 : 56.709438145750090 Change is -0.000125808627820 + Root 22 : 57.763289211892900 Change is -0.000170044808758 + Root 23 : 57.763289211892950 Change is -0.000170044808795 + Root 24 : 57.944751915332850 Change is -0.000100775252701 + Root 25 : 62.590952436546210 Change is -0.000174122394594 + Root 26 : 62.590952436546450 Change is -0.000174122394412 + Root 27 : 76.759651444361420 Change is -0.000226171052809 + Root 28 : 83.976114692135110 Change is -0.000655617285941 + Root 29 : 84.928988447378940 Change is -0.000647106299404 + Root 30 : 116.853694806888800 Change is -0.000449131241113 + Root 31 : 119.840153153699200 Change is -0.000460083818174 + Root 32 : 119.840153153700900 Change is -0.000460083818198 + Root 33 : 121.985471335348100 Change is -0.000468621230692 + Root 34 : 121.985471335354500 Change is -0.000468621230643 + Root 35 : 129.566240415874900 Change is -0.000456485501596 + Root 36 : 162.571012039485500 Change is -0.000001163559160 + Root 37 : 162.571012039486000 Change is -0.000001163559063 + Root 38 : 162.580057584128900 Change is -0.000024940162478 + Root 39 : 163.216833272613100 Change is -0.000002289036567 + Root 40 : 163.216833272614500 Change is -0.000002289036518 + Convergence achieved on expansion vectors. + *********************************************************************** + Excited states from singles matrix: + *********************************************************************** + + 1PDM for each excited state written to RWF 633 + Ground to excited state transition densities written to RWF 633 + Ground to excited state transition electric dipole moments (Au): + state X Y Z Dip. S. Osc. + 1 0.0000 0.0000 2.8890 8.3464 1.2994 + 2 0.0000 0.0000 0.0000 0.0000 0.0000 + 3 0.0000 0.0000 0.1949 0.0380 0.0123 + 4 -0.0985 -1.4966 0.0000 2.2494 0.8614 + 5 1.4966 -0.0985 0.0000 2.2494 0.8614 + 6 0.0000 0.0000 0.0000 0.0000 0.0000 + 7 0.0000 0.0000 0.0000 0.0000 0.0000 + 8 0.0000 0.0000 0.0000 0.0000 0.0000 + 9 0.0000 0.0000 0.3842 0.1476 0.0906 + 10 0.0000 0.0000 0.0000 0.0000 0.0000 + Ground to excited state transition velocity dipole moments (Au): + state X Y Z Dip. S. Osc. + 1 0.0000 0.0000 -0.2906 0.0845 0.2411 + 2 0.0000 0.0000 0.0000 0.0000 0.0000 + 3 0.0000 0.0000 0.0895 0.0080 0.0110 + 4 0.0395 0.6004 0.0000 0.3620 0.4201 + 5 -0.6004 0.0395 0.0000 0.3620 0.4201 + 6 0.0000 0.0000 0.0000 0.0000 0.0000 + 7 0.0000 0.0000 0.0000 0.0000 0.0000 + 8 0.0000 0.0000 0.0000 0.0000 0.0000 + 9 0.0000 0.0000 -0.3411 0.1163 0.0843 + 10 0.0000 0.0000 0.0000 0.0000 0.0000 + Ground to excited state transition magnetic dipole moments (Au): + state X Y Z + 1 0.0000 0.0000 0.0000 + 2 0.0000 0.0000 0.0000 + 3 0.0000 0.0000 0.0000 + 4 -1.1912 0.0784 0.0000 + 5 -0.0784 -1.1912 0.0000 + 6 0.0000 0.0000 0.0000 + 7 -0.8467 0.3816 0.0000 + 8 0.3816 0.8467 0.0000 + 9 0.0000 0.0000 0.0000 + 10 0.0000 0.0000 0.0000 + Ground to excited state transition velocity quadrupole moments (Au): + state XX YY ZZ XY XZ YZ + 1 0.0000 0.0000 -1.1533 0.0000 0.0000 0.0000 + 2 -0.9055 -0.9055 -0.7212 0.0000 0.0000 0.0000 + 3 0.0000 0.0000 0.3553 0.0000 0.0000 0.0000 + 4 0.0000 0.0000 0.0000 0.0000 0.0784 1.1912 + 5 0.0000 0.0000 0.0000 0.0000 -1.1912 0.0784 + 6 -0.1597 -0.1597 2.2743 0.0000 0.0000 0.0000 + 7 0.0000 0.0000 0.0000 0.0000 0.6028 1.3375 + 8 0.0000 0.0000 0.0000 0.0000 1.3375 -0.6028 + 9 0.0000 0.0000 -1.3535 0.0000 0.0000 0.0000 + 10 0.0660 0.0660 0.4132 0.0000 0.0000 0.0000 + <0|del|b> * + <0|del|b> * + Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss) + state XX YY ZZ R(velocity) E-M Angle + 1 0.0000 0.0000 0.0000 0.0000 90.00 + 2 0.0000 0.0000 0.0000 0.0000 90.00 + 3 0.0000 0.0000 0.0000 0.0000 90.00 + 4 0.0000 0.0000 0.0000 0.0000 90.00 + 5 0.0000 0.0000 0.0000 0.0000 90.00 + 6 0.0000 0.0000 0.0000 0.0000 90.00 + 7 0.0000 0.0000 0.0000 0.0000 90.00 + 8 0.0000 0.0000 0.0000 0.0000 90.00 + 9 0.0000 0.0000 0.0000 0.0000 90.00 + 10 0.0000 0.0000 0.0000 0.0000 90.00 + 1/2[<0|r|b>* + (<0|rxdel|b>*)*] + Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss) + state XX YY ZZ R(length) + 1 0.0000 0.0000 0.0000 0.0000 + 2 0.0000 0.0000 0.0000 0.0000 + 3 0.0000 0.0000 0.0000 0.0000 + 4 -83.0143 83.0150 0.0000 0.0002 + 5 83.0150 -83.0143 0.0000 0.0002 + 6 0.0000 0.0000 0.0000 0.0000 + 7 0.0000 0.0000 0.0000 0.0000 + 8 0.0000 0.0000 0.0000 0.0000 + 9 0.0000 0.0000 0.0000 0.0000 + 10 0.0000 0.0000 0.0000 0.0000 + 1/2[<0|del|b>* + (<0|r|b>*)*] (Au) + state X Y Z Dip. S. Osc.(frdel) + 1 0.0000 0.0000 -0.8396 0.8396 0.5598 + 2 0.0000 0.0000 0.0000 0.0000 0.0000 + 3 0.0000 0.0000 0.0174 -0.0174 -0.0116 + 4 -0.0039 -0.8985 0.0000 0.9024 0.6016 + 5 -0.8985 -0.0039 0.0000 0.9024 0.6016 + 6 0.0000 0.0000 0.0000 0.0000 0.0000 + 7 0.0000 0.0000 0.0000 0.0000 0.0000 + 8 0.0000 0.0000 0.0000 0.0000 0.0000 + 9 0.0000 0.0000 -0.1310 0.1310 0.0874 + 10 0.0000 0.0000 0.0000 0.0000 0.0000 + + Excitation energies and oscillator strengths: + + Excited state symmetry could not be determined. + Excited State 1: Singlet-?Sym 6.3544 eV 195.12 nm f=1.2994 =0.000 + 1 -> 2 0.70110 + + Excited state symmetry could not be determined. + Excited State 2: Singlet-?Sym 12.2184 eV 101.47 nm f=0.0000 =0.000 + 1 -> 3 0.70665 + + Excited state symmetry could not be determined. + Excited State 3: Singlet-?Sym 13.2160 eV 93.81 nm f=0.0123 =0.000 + 1 -> 4 0.70100 + + Excited state symmetry could not be determined. + Excited State 4: Singlet-?Sym 15.6311 eV 79.32 nm f=0.8614 =0.000 + 1 -> 5 0.37759 + 1 -> 6 -0.59780 + + Excited state symmetry could not be determined. + Excited State 5: Singlet-?Sym 15.6311 eV 79.32 nm f=0.8614 =0.000 + 1 -> 5 0.59780 + 1 -> 6 0.37759 + + Excited state symmetry could not be determined. + Excited State 6: Singlet-?Sym 16.4645 eV 75.30 nm f=0.0000 =0.000 + 1 -> 7 0.70627 + + Excited state symmetry could not be determined. + Excited State 7: Singlet-?Sym 18.8033 eV 65.94 nm f=0.0000 =0.000 + 1 -> 8 0.63182 + 1 -> 9 0.31723 + + Excited state symmetry could not be determined. + Excited State 8: Singlet-?Sym 18.8033 eV 65.94 nm f=0.0000 =0.000 + 1 -> 8 -0.31723 + 1 -> 9 0.63182 + + Excited state symmetry could not be determined. + Excited State 9: Singlet-?Sym 25.0460 eV 49.50 nm f=0.0906 =0.000 + 1 -> 10 0.70554 + + Excited state symmetry could not be determined. + Excited State 10: Singlet-?Sym 33.7005 eV 36.79 nm f=0.0000 =0.000 + 1 -> 11 0.70638 + This state for optimization and/or second-order correction. + Total Energy, E(CIS) = 0.325199669134 + Copying the excited state density for this state as the 1-particle RhoCI density. + SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 10 LETran= 190. + Leave Link 914 at Fri Dec 4 12:48:02 2020, MaxMem= 33554432 cpu: 0.6 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) + Windowed orbitals will be sorted by symmetry type. + Range of M.O.s used for correlation: 1 70 + NBasis= 70 NAE= 1 NBE= 1 NFC= 0 NFV= 0 + NROrb= 70 NOA= 1 NOB= 1 NVA= 69 NVB= 69 + + **** Warning!!: The largest alpha MO coefficient is 0.12467403D+02 + + Leave Link 801 at Fri Dec 4 12:48:02 2020, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe) + Closed-shell transformation, MDV= 33554432 ITran=4 ISComp=1. + Semi-Direct transformation. + ModeAB= 2 MOrb= 1 LenV= 33275921 + LASXX= 166635 LTotXX= 166635 LenRXX= 166635 + LTotAB= 173881 MaxLAS= 173950 LenRXY= 173950 + NonZer= 333270 LenScr= 917504 LnRSAI= 0 + LnScr1= 0 LExtra= 0 Total= 1258089 + MaxDsk= -1 SrtSym= F ITran= 4 + DoSDTr: NPSUse= 1 + JobTyp=0 Pass 1: I= 1 to 1. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Complete sort for second half transformation. + Second half transformation complete. + Spin components of T(2) and E(2): + alpha-alpha T2 = 0.0000000000D+00 E2= 0.0000000000D+00 + alpha-beta T2 = 0.6311690289D-01 E2= -0.5635559827D-01 + beta-beta T2 = 0.0000000000D+00 E2= 0.0000000000D+00 + ANorm= 0.1031075605D+01 + E2 = -0.5635559827D-01 EUMP2 = -0.96962745345888D+00 + Leave Link 804 at Fri Dec 4 12:48:03 2020, MaxMem= 33554432 cpu: 0.3 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe) + CIDS: MDV= 33554432. + IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0 + Using DD3R+UMP44R for 1st iteration, S=T. + Using DD4RQ for 2nd and later iterations. + Keep R2 and R3 ints in memory in canonical form, NReq=8119048. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 2485 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Coupled Cluster theory with single and double substitutions + =========================================================== + Iterations= 50 Convergence= 0.100D-07 + Iteration Nr. 1 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + MP4(R+Q)= 0.35569908D-02 + Maximum subspace dimension= 5 + Norm of the A-vectors is 1.3190812D-01 conv= 1.00D-06. + RLE energy= -0.0812005238 + E3= -0.20885567D-01 EUMP3= -0.99051302060D+00 + E4(DQ)= -0.11620754D-01 UMP4(DQ)= -0.10021337750D+01 + E4(SDQ)= -0.14153543D-01 UMP4(SDQ)= -0.10046665634D+01 + VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: + DE(Corr)= -0.73598908E-01 E(Corr)= -0.98687076345 + NORM(A)= 0.10869688D+01 + Iteration Nr. 2 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Norm of the A-vectors is 6.8449252D-02 conv= 1.00D-06. + RLE energy= -0.1064193491 + DE(Corr)= -0.91745975E-01 E(CORR)= -1.0050178297 Delta=-1.81D-02 + NORM(A)= 0.11624467D+01 + Iteration Nr. 3 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Norm of the A-vectors is 1.2852895D-02 conv= 1.00D-06. + RLE energy= -0.1015680644 + DE(Corr)= -0.10382360 E(CORR)= -1.0170954538 Delta=-1.21D-02 + NORM(A)= 0.11493336D+01 + Iteration Nr. 4 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Norm of the A-vectors is 5.5178389D-03 conv= 1.00D-06. + RLE energy= -0.1036171850 + DE(Corr)= -0.10243608 E(CORR)= -1.0157079397 Delta= 1.39D-03 + NORM(A)= 0.11563469D+01 + Iteration Nr. 5 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Norm of the A-vectors is 1.3154213D-03 conv= 1.00D-06. + RLE energy= -0.1031791383 + DE(Corr)= -0.10342137 E(CORR)= -1.0166932253 Delta=-9.85D-04 + NORM(A)= 0.11548174D+01 + Iteration Nr. 6 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Norm of the A-vectors is 1.7620220D-04 conv= 1.00D-06. + RLE energy= -0.1032256447 + DE(Corr)= -0.10320403 E(CORR)= -1.0164758809 Delta= 2.17D-04 + NORM(A)= 0.11549856D+01 + Iteration Nr. 7 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Norm of the A-vectors is 2.1982691D-05 conv= 1.00D-06. + RLE energy= -0.1032324159 + DE(Corr)= -0.10322955 E(CORR)= -1.0165014071 Delta=-2.55D-05 + NORM(A)= 0.11550061D+01 + Iteration Nr. 8 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Norm of the A-vectors is 2.6962308D-06 conv= 1.00D-06. + RLE energy= -0.1032321558 + DE(Corr)= -0.10323230 E(CORR)= -1.0165041564 Delta=-2.75D-06 + NORM(A)= 0.11550051D+01 + Iteration Nr. 9 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Norm of the A-vectors is 6.9863412D-07 conv= 1.00D-06. + RLE energy= -0.1032322912 + DE(Corr)= -0.10323223 E(CORR)= -1.0165040816 Delta= 7.48D-08 + NORM(A)= 0.11550054D+01 + Iteration Nr. 10 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Norm of the A-vectors is 1.2346756D-07 conv= 1.00D-06. + RLE energy= -0.1032322968 + DE(Corr)= -0.10323229 E(CORR)= -1.0165041449 Delta=-6.33D-08 + NORM(A)= 0.11550054D+01 + Iteration Nr. 11 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Norm of the A-vectors is 2.2294217D-08 conv= 1.00D-06. + RLE energy= -0.1032322950 + DE(Corr)= -0.10323230 E(CORR)= -1.0165041509 Delta=-6.04D-09 + NORM(A)= 0.11550054D+01 + CI/CC converged in 11 iterations to DelEn=-6.04D-09 Conv= 1.00D-08 ErrA1= 2.23D-08 Conv= 1.00D-06 + Dominant configurations: + *********************** + Spin Case I J A B Value + ABAB 1 1 2 2 -0.518943D+00 + ABAB 1 1 2 4 -0.139600D+00 + ABAB 1 1 4 2 -0.139600D+00 + Largest amplitude= 5.19D-01 + + Z-AMPLITUDE ITERATIONS + + + ====================================== + + EOM-CCSD + + ====================================== + + Processing Closed Shell Singlets + + ***************************************************** + Starting Irrep 1 + Dimension of the space: + Singles AA= 69, Singles BB= 69, Doubles AA= 0, + Doubles AB= 4761, Doubles BB= 0, Total= 4830 + EnOnly = T DoTwo = F, DoSame = F, DoRgt = T, DoLft = F, DoTrip = F, + MSek = 10, InMSek = 10, MConv = 10, MaxMI = 200, Conv = 1.00D-05 + + Right Eigenvector. + + Vector Nr. 1 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 2 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 3 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 4 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 5 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 6 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 7 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 8 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 9 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 10 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 10, NOld= 0, NNew= 10 + Right eigenvalues (eV) at iteration 1 + Root 1 = 9.307794217467 + Root 2 = 14.825374744475 + Root 3 = 16.123799191060 + Root 4 = 18.286343282658 + Root 5 = 18.286343282658 + Root 6 = 19.195993871346 + Root 7 = 21.531390782180 + Root 8 = 21.531390782180 + Root 9 = 27.814881617457 + Root 10 = 36.552529965740 + Right complex eigenvalues found among the MSek states: 4 + Norms of the Right Residuals + Root I= 1 Norm= 4.49D-01 Max= 1.21D-01 + Root I= 2 Norm= 3.56D-01 Max= 1.11D-01 + Root I= 3 Norm= 4.60D-01 Max= 1.17D-01 + Root I= 4 Norm= 3.44D-01 Max= 1.37D-01 + Root I= 5 Norm= 3.44D-01 Max= 1.04D-01 + Root I= 6 Norm= 3.92D-01 Max= 1.49D-01 + Root I= 7 Norm= 3.56D-01 Max= 1.43D-01 + Root I= 8 Norm= 3.56D-01 Max= 1.42D-01 + Root I= 9 Norm= 3.77D-01 Max= 1.34D-01 + Root I= 10 Norm= 5.45D-01 Max= 1.51D-01 + Root I= 11 Norm= 8.00D-01 Max= 6.48D-01 + Root I= 12 Norm= 8.00D-01 Max= 7.20D-01 + Root I= 13 Norm= 8.68D-01 Max= 5.60D-01 + Root I= 14 Norm= 8.68D-01 Max= 5.71D-01 + New vectors created: 14 + + Right Eigenvector. + + Vector Nr. 11 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 12 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 13 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 14 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 15 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 16 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 17 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 18 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 19 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 20 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 21 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 22 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 23 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 24 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 24, NOld= 10, NNew= 14 + Renormalizing I= 7 Err= 2.94D-06 + Renormalizing I= 8 Err= 2.94D-06 + Right eigenvalues (eV) at iteration 2 + Root 1 = 7.939630330942 + Root 2 = 9.455421577672 + Root 3 = 13.654603503827 + Root 4 = 13.710268542342 + Root 5 = 16.539350488266 + Root 6 = 16.539350488266 + Root 7 = 17.102187682646 + Root 8 = 17.102187682646 + Root 9 = 19.336594464307 + Root 10 = 21.755832967850 + Right complex eigenvalues found among the MSek states: 4 + Norms of the Right Residuals + Root I= 1 Norm= 1.62D-01 Max= 2.29D-02 + Root I= 2 Norm= 2.63D-01 Max= 4.09D-02 + Root I= 3 Norm= 2.29D-01 Max= 3.62D-02 + Root I= 4 Norm= 2.26D-01 Max= 5.18D-02 + Root I= 5 Norm= 1.16D-01 Max= 5.22D-02 + Root I= 6 Norm= 1.16D-01 Max= 4.49D-02 + Root I= 7 Norm= 1.45D-01 Max= 5.76D-02 + Root I= 8 Norm= 1.45D-01 Max= 7.81D-02 + Root I= 9 Norm= 3.16D-01 Max= 1.01D-01 + Root I= 10 Norm= 2.84D-01 Max= 6.36D-02 + Root I= 11 Norm= 7.16D-01 Max= 5.89D-01 + Root I= 12 Norm= 7.16D-01 Max= 5.47D-01 + Root I= 13 Norm= 7.35D-01 Max= 3.78D-01 + Root I= 14 Norm= 7.35D-01 Max= 4.23D-01 + New vectors created: 14 + + Right Eigenvector. + + Vector Nr. 25 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 26 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 27 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 28 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 29 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 30 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 31 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 32 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 33 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 34 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 35 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 36 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 37 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 38 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 38, NOld= 24, NNew= 14 + Right eigenvalues (eV) at iteration 3 + Root 1 = 7.853449514539 + Root 2 = 8.675158266817 + Root 3 = 13.190420760294 + Root 4 = 13.277416106422 + Root 5 = 16.373156486007 + Root 6 = 16.373156486007 + Root 7 = 16.744082215962 + Root 8 = 16.744082215962 + Root 9 = 18.468355925376 + Root 10 = 19.184975623912 + Right complex eigenvalues found among the MSek states: 4 + Norms of the Right Residuals + Root I= 1 Norm= 3.09D-02 Max= 3.81D-03 + Root I= 2 Norm= 5.55D-02 Max= 9.47D-03 + Root I= 3 Norm= 7.71D-02 Max= 1.52D-02 + Root I= 4 Norm= 7.65D-02 Max= 1.19D-02 + Root I= 5 Norm= 2.93D-02 Max= 7.93D-03 + Root I= 6 Norm= 2.93D-02 Max= 8.44D-03 + Root I= 7 Norm= 3.49D-02 Max= 1.01D-02 + Root I= 8 Norm= 3.49D-02 Max= 9.68D-03 + Root I= 9 Norm= 1.10D-01 Max= 2.75D-02 + Root I= 10 Norm= 2.26D-01 Max= 5.89D-02 + Root I= 11 Norm= 6.31D-01 Max= 4.64D-01 + Root I= 12 Norm= 6.31D-01 Max= 5.21D-01 + Root I= 13 Norm= 6.39D-01 Max= 3.25D-01 + Root I= 14 Norm= 6.39D-01 Max= 3.16D-01 + New vectors created: 14 + + Right Eigenvector. + + Vector Nr. 39 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 40 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 41 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 42 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 43 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 44 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 45 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 46 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 47 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 48 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 49 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 50 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 51 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 52 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 52, NOld= 38, NNew= 14 + Right eigenvalues (eV) at iteration 4 + Root 1 = 7.852481022808 + Root 2 = 8.644511899825 + Root 3 = 13.159333298959 + Root 4 = 13.242037585461 + Root 5 = 16.365392359527 + Root 6 = 16.365392359527 + Root 7 = 16.725640363625 + Root 8 = 16.725640363625 + Root 9 = 18.368235206527 + Root 10 = 18.577092630611 + Right complex eigenvalues found among the MSek states: 4 + Norms of the Right Residuals + Root I= 1 Norm= 3.85D-03 Max= 7.68D-04 + Root I= 2 Norm= 1.04D-02 Max= 2.58D-03 + Root I= 3 Norm= 1.65D-02 Max= 2.49D-03 + Root I= 4 Norm= 1.55D-02 Max= 2.41D-03 + Root I= 5 Norm= 5.66D-03 Max= 1.20D-03 + Root I= 6 Norm= 5.66D-03 Max= 1.24D-03 + Root I= 7 Norm= 7.18D-03 Max= 1.77D-03 + Root I= 8 Norm= 7.18D-03 Max= 1.84D-03 + Root I= 9 Norm= 3.72D-02 Max= 6.97D-03 + Root I= 10 Norm= 5.47D-02 Max= 9.06D-03 + Root I= 11 Norm= 6.19D-01 Max= 4.47D-01 + Root I= 12 Norm= 6.19D-01 Max= 4.91D-01 + Root I= 13 Norm= 6.44D-01 Max= 3.64D-01 + Root I= 14 Norm= 6.44D-01 Max= 3.80D-01 + New vectors created: 14 + + Right Eigenvector. + + Vector Nr. 53 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 54 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 55 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 56 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 57 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 58 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 59 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 60 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 61 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 62 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 63 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 64 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 65 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 66 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 66, NOld= 52, NNew= 14 + Right eigenvalues (eV) at iteration 5 + Root 1 = 7.852330392575 + Root 2 = 8.642189440235 + Root 3 = 13.152880241273 + Root 4 = 13.239501465136 + Root 5 = 16.362436053183 + Root 6 = 16.362436053183 + Root 7 = 16.722027555898 + Root 8 = 16.722027555898 + Root 9 = 18.353411841744 + Root 10 = 18.561933316165 + Right complex eigenvalues found among the MSek states: 4 + Norms of the Right Residuals + Root I= 1 Norm= 4.96D-04 Max= 7.62D-05 + Root I= 2 Norm= 1.78D-03 Max= 5.03D-04 + Root I= 3 Norm= 3.15D-03 Max= 4.66D-04 + Root I= 4 Norm= 2.41D-03 Max= 4.88D-04 + Root I= 5 Norm= 1.14D-03 Max= 2.22D-04 + Root I= 6 Norm= 1.14D-03 Max= 2.68D-04 + Root I= 7 Norm= 1.53D-03 Max= 2.67D-04 + Root I= 8 Norm= 1.53D-03 Max= 2.95D-04 + Root I= 9 Norm= 8.98D-03 Max= 2.14D-03 + Root I= 10 Norm= 1.52D-02 Max= 2.02D-03 + Root I= 11 Norm= 6.53D-01 Max= 5.22D-01 + Root I= 12 Norm= 6.53D-01 Max= 3.90D-01 + Root I= 13 Norm= 6.66D-01 Max= 3.84D-01 + Root I= 14 Norm= 6.66D-01 Max= 3.84D-01 + New vectors created: 14 + + Right Eigenvector. + + Vector Nr. 67 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 68 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 69 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 70 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 71 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 72 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 73 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 74 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 75 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 76 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 77 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 78 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 79 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 80 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 80, NOld= 66, NNew= 14 + Right eigenvalues (eV) at iteration 6 + Root 1 = 7.852319202198 + Root 2 = 8.642026098846 + Root 3 = 13.151964951813 + Root 4 = 13.239281336020 + Root 5 = 16.362045346413 + Root 6 = 16.362045346413 + Root 7 = 16.721573070142 + Root 8 = 16.721573070142 + Root 9 = 18.349948205593 + Root 10 = 18.561792850529 + Right complex eigenvalues found among the MSek states: 4 + Norms of the Right Residuals + Root I= 1 Norm= 6.45D-05 Max= 1.09D-05 + Root I= 2 Norm= 2.55D-04 Max= 5.18D-05 + Root I= 3 Norm= 3.94D-04 Max= 6.82D-05 + Root I= 4 Norm= 4.73D-04 Max= 1.04D-04 + Root I= 5 Norm= 1.47D-04 Max= 2.21D-05 + Root I= 6 Norm= 1.47D-04 Max= 2.20D-05 + Root I= 7 Norm= 2.24D-04 Max= 4.07D-05 + Root I= 8 Norm= 2.24D-04 Max= 3.79D-05 + Root I= 9 Norm= 2.07D-03 Max= 3.05D-04 + Root I= 10 Norm= 2.74D-03 Max= 4.54D-04 + Root I= 11 Norm= 6.12D-01 Max= 4.24D-01 + Root I= 12 Norm= 6.12D-01 Max= 4.16D-01 + Root I= 13 Norm= 6.40D-01 Max= 3.79D-01 + Root I= 14 Norm= 6.40D-01 Max= 3.69D-01 + New vectors created: 14 + + Right Eigenvector. + + Vector Nr. 81 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 82 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 83 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 84 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 85 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 86 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 87 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 88 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 89 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 90 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 91 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 92 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 93 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 94 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 94, NOld= 80, NNew= 14 + Right eigenvalues (eV) at iteration 7 + Root 1 = 7.852316681829 + Root 2 = 8.642022845137 + Root 3 = 13.151946212613 + Root 4 = 13.239274382856 + Root 5 = 16.362049624960 + Root 6 = 16.362049624960 + Root 7 = 16.721602507647 + Root 8 = 16.721602507647 + Root 9 = 18.349516300526 + Root 10 = 18.561353757092 + Right complex eigenvalues found among the MSek states: 4 + Norms of the Right Residuals + Root I= 1 Norm= 6.32D-06 Max= 1.14D-06 + Root I= 2 Norm= 4.43D-05 Max= 7.46D-06 + Root I= 3 Norm= 6.76D-05 Max= 1.14D-05 + Root I= 4 Norm= 8.34D-05 Max= 1.78D-05 + Root I= 5 Norm= 1.56D-05 Max= 2.42D-06 + Root I= 6 Norm= 1.56D-05 Max= 2.74D-06 + Root I= 7 Norm= 2.09D-05 Max= 3.65D-06 + Root I= 8 Norm= 2.09D-05 Max= 3.42D-06 + Root I= 9 Norm= 4.29D-04 Max= 7.48D-05 + Root I= 10 Norm= 6.47D-04 Max= 1.06D-04 + Root I= 11 Norm= 6.74D-01 Max= 5.54D-01 + Root I= 12 Norm= 6.74D-01 Max= 4.00D-01 + Root I= 13 Norm= 7.52D-01 Max= 3.81D-01 + Root I= 14 Norm= 7.52D-01 Max= 4.32D-01 + New vectors created: 13 + + Right Eigenvector. + + Vector Nr. 95 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 96 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 97 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 98 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 99 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 100 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 101 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 102 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 103 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 104 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 105 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 106 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 107 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 107, NOld= 94, NNew= 13 + Right eigenvalues (eV) at iteration 8 + Root 1 = 7.852316651418 + Root 2 = 8.642025102454 + Root 3 = 13.151951925899 + Root 4 = 13.239275407717 + Root 5 = 16.362049356685 + Root 6 = 16.362049356685 + Root 7 = 16.721601558619 + Root 8 = 16.721601558619 + Root 9 = 18.349499262981 + Root 10 = 18.561307485583 + Norms of the Right Residuals + Root I= 1 Norm= 6.04D-06 Max= 9.90D-07 + Root I= 2 Norm= 5.92D-06 Max= 9.36D-07 + Root I= 3 Norm= 8.17D-06 Max= 1.10D-06 + Root I= 4 Norm= 1.32D-05 Max= 1.93D-06 + Root I= 5 Norm= 2.05D-06 Max= 3.16D-07 + Root I= 6 Norm= 2.04D-06 Max= 3.35D-07 + Root I= 7 Norm= 1.99D-06 Max= 3.27D-07 + Root I= 8 Norm= 1.99D-06 Max= 2.60D-07 + Root I= 9 Norm= 9.68D-05 Max= 2.15D-05 + Root I= 10 Norm= 8.79D-05 Max= 1.39D-05 + New vectors created: 8 + + Right Eigenvector. + + Vector Nr. 108 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 109 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 110 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 111 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 112 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 113 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 114 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 115 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 115, NOld= 107, NNew= 8 + Right eigenvalues (eV) at iteration 9 + Root 1 = 7.852316621411 + Root 2 = 8.642024707624 + Root 3 = 13.151952745595 + Root 4 = 13.239276996613 + Root 5 = 16.362049290227 + Root 6 = 16.362049290558 + Root 7 = 16.721601641761 + Root 8 = 16.721601641761 + Root 9 = 18.349502551954 + Root 10 = 18.561294657354 + Norms of the Right Residuals + Root I= 1 Norm= 5.94D-06 Max= 8.68D-07 + Root I= 2 Norm= 3.28D-06 Max= 5.31D-07 + Root I= 3 Norm= 9.32D-07 Max= 1.88D-07 + Root I= 4 Norm= 1.67D-06 Max= 2.37D-07 + Root I= 5 Norm= 5.73D-07 Max= 1.11D-07 + Root I= 6 Norm= 6.02D-07 Max= 8.15D-08 + Root I= 7 Norm= 3.63D-07 Max= 5.84D-08 + Root I= 8 Norm= 3.22D-07 Max= 4.09D-08 + Root I= 9 Norm= 2.16D-05 Max= 4.30D-06 + Root I= 10 Norm= 1.10D-05 Max= 1.72D-06 + New vectors created: 6 + + Right Eigenvector. + + Vector Nr. 116 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 117 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 118 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 119 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 120 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 121 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 121, NOld= 115, NNew= 6 + Right eigenvalues (eV) at iteration 10 + Root 1 = 7.852316642344 + Root 2 = 8.642024434553 + Root 3 = 13.151952749946 + Root 4 = 13.239277270405 + Root 5 = 16.362049227294 + Root 6 = 16.362049231668 + Root 7 = 16.721601674223 + Root 8 = 16.721601674223 + Root 9 = 18.349502630635 + Root 10 = 18.561293659358 + Norms of the Right Residuals + Root I= 1 Norm= 5.89D-06 Max= 8.83D-07 + Root I= 2 Norm= 3.13D-06 Max= 5.97D-07 + Root I= 3 Norm= 4.81D-07 Max= 8.69D-08 + Root I= 4 Norm= 1.45D-06 Max= 2.70D-07 + Root I= 5 Norm= 1.54D-07 Max= 2.15D-08 + Root I= 6 Norm= 2.49D-07 Max= 3.23D-08 + Root I= 7 Norm= 1.60D-07 Max= 2.77D-08 + Root I= 8 Norm= 1.43D-07 Max= 2.18D-08 + Root I= 9 Norm= 4.56D-06 Max= 6.79D-07 + Root I= 10 Norm= 1.12D-06 Max= 2.26D-07 + New vectors created: 4 + + Right Eigenvector. + + Vector Nr. 122 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 123 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 124 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 125 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 125, NOld= 121, NNew= 4 + Right eigenvalues (eV) at iteration 11 + Root 1 = 7.852316642344 + Root 2 = 8.642024434553 + Root 3 = 13.151952749946 + Root 4 = 13.239277270405 + Root 5 = 16.362049221356 + Root 6 = 16.362049223305 + Root 7 = 16.721601677647 + Root 8 = 16.721601678476 + Root 9 = 18.349502630635 + Root 10 = 18.561293659358 + Norms of the Right Residuals + Root I= 1 Norm= 5.89D-06 Max= 8.83D-07 + Root I= 2 Norm= 3.13D-06 Max= 5.97D-07 + Root I= 3 Norm= 4.81D-07 Max= 8.69D-08 + Root I= 4 Norm= 1.45D-06 Max= 2.70D-07 + Root I= 5 Norm= 1.51D-07 Max= 2.84D-08 + Root I= 6 Norm= 1.89D-07 Max= 2.41D-08 + Root I= 7 Norm= 2.02D-07 Max= 3.43D-08 + Root I= 8 Norm= 1.92D-07 Max= 3.22D-08 + Root I= 9 Norm= 4.56D-06 Max= 6.79D-07 + Root I= 10 Norm= 1.12D-06 Max= 2.26D-07 + New vectors created: 3 + + Right Eigenvector. + + Vector Nr. 126 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 127 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 128 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 128, NOld= 125, NNew= 3 + Right eigenvalues (eV) at iteration 12 + Root 1 = 7.852316642344 + Root 2 = 8.642024434553 + Root 3 = 13.151952749946 + Root 4 = 13.239277270405 + Root 5 = 16.362049221253 + Root 6 = 16.362049221743 + Root 7 = 16.721601677736 + Root 8 = 16.721601678734 + Root 9 = 18.349502630635 + Root 10 = 18.561293659358 + Norms of the Right Residuals + Root I= 1 Norm= 5.89D-06 Max= 8.83D-07 + Root I= 2 Norm= 3.13D-06 Max= 5.97D-07 + Root I= 3 Norm= 4.81D-07 Max= 8.69D-08 + Root I= 4 Norm= 1.45D-06 Max= 2.70D-07 + Root I= 5 Norm= 2.00D-07 Max= 3.73D-08 + Root I= 6 Norm= 2.07D-07 Max= 2.49D-08 + Root I= 7 Norm= 1.51D-07 Max= 2.46D-08 + Root I= 8 Norm= 1.51D-07 Max= 2.09D-08 + Root I= 9 Norm= 4.56D-06 Max= 6.79D-07 + Root I= 10 Norm= 1.12D-06 Max= 2.26D-07 + New vectors created: 2 + + Right Eigenvector. + + Vector Nr. 129 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 130 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 130, NOld= 128, NNew= 2 + Right eigenvalues (eV) at iteration 13 + Root 1 = 7.852316642344 + Root 2 = 8.642024434553 + Root 3 = 13.151952749946 + Root 4 = 13.239277270405 + Root 5 = 16.362049220980 + Root 6 = 16.362049221983 + Root 7 = 16.721601677736 + Root 8 = 16.721601678735 + Root 9 = 18.349502630635 + Root 10 = 18.561293659357 + Norms of the Right Residuals + Root I= 1 Norm= 5.89D-06 Max= 8.83D-07 + Root I= 2 Norm= 3.13D-06 Max= 5.97D-07 + Root I= 3 Norm= 4.81D-07 Max= 8.69D-08 + Root I= 4 Norm= 1.45D-06 Max= 2.70D-07 + Root I= 5 Norm= 1.30D-07 Max= 2.22D-08 + Root I= 6 Norm= 1.37D-07 Max= 1.99D-08 + Root I= 7 Norm= 1.51D-07 Max= 2.46D-08 + Root I= 8 Norm= 1.51D-07 Max= 2.09D-08 + Root I= 9 Norm= 4.56D-06 Max= 6.79D-07 + Root I= 10 Norm= 1.12D-06 Max= 2.26D-07 + New vectors created: 0 + Final Eigenvalues for Irrep 1: + Root Hartree eV nm + 1 0.288567339412 7.852316642344 157.895043194530 + 2 0.317588568037 8.642024434553 143.466601466983 + 3 0.483325391218 13.151952749946 94.270554266182 + 4 0.486534508435 13.239277270405 93.648758168360 + 5 0.601294270989 16.362049220980 75.775464226706 + 6 0.601294271025 16.362049221983 75.775464222065 + 7 0.614507581219 16.721601677736 74.146119451632 + 8 0.614507581256 16.721601678735 74.146119447202 + 9 0.674331843052 18.349502630635 67.568146144191 + 10 0.682115020483 18.561293659357 66.797169323106 + + ============================================== + + EOM-CCSD transition properties + + ============================================== + + Excitation energies and oscillator strengths: + + ---------------------------------------------- + Excited State 1: Singlet-A 7.8523 eV 157.90 nm f=? + Right Eigenvector + Alpha Singles Amplitudes + I SymI A SymA Value + 1 1 2 1 0.675697 + Beta Singles Amplitudes + I SymI A SymA Value + 1 1 2 1 0.675697 + Alpha-Beta Doubles Amplitudes + I SymI J SymJ A SymA B SymB Value + 1 1 1 1 2 1 7 1 -0.161032 + 1 1 1 1 7 1 2 1 -0.161032 + + ---------------------------------------------- + Excited State 2: Singlet-A 8.6420 eV 143.47 nm f=? + Right Eigenvector + Alpha Singles Amplitudes + I SymI A SymA Value + 1 1 3 1 0.170482 + 1 1 7 1 0.150727 + Beta Singles Amplitudes + I SymI A SymA Value + 1 1 3 1 0.170482 + 1 1 7 1 0.150727 + Alpha-Beta Doubles Amplitudes + I SymI J SymJ A SymA B SymB Value + 1 1 1 1 2 1 2 1 -0.917597 + 1 1 1 1 2 1 4 1 -0.136573 + 1 1 1 1 4 1 2 1 -0.136573 + + ---------------------------------------------- + Excited State 3: Singlet-A 13.1520 eV 94.27 nm f=? + Right Eigenvector + Alpha Singles Amplitudes + I SymI A SymA Value + 1 1 4 1 -0.549435 + Beta Singles Amplitudes + I SymI A SymA Value + 1 1 4 1 -0.549435 + Alpha-Beta Doubles Amplitudes + I SymI J SymJ A SymA B SymB Value + 1 1 1 1 2 1 3 1 0.424802 + 1 1 1 1 3 1 2 1 0.424802 + + ---------------------------------------------- + Excited State 4: Singlet-A 13.2393 eV 93.65 nm f=? + Right Eigenvector + Alpha Singles Amplitudes + I SymI A SymA Value + 1 1 3 1 0.589276 + Beta Singles Amplitudes + I SymI A SymA Value + 1 1 3 1 0.589276 + Alpha-Beta Doubles Amplitudes + I SymI J SymJ A SymA B SymB Value + 1 1 1 1 2 1 2 1 0.291446 + 1 1 1 1 2 1 4 1 -0.288431 + 1 1 1 1 4 1 2 1 -0.288431 + 1 1 1 1 4 1 4 1 -0.178087 + + ---------------------------------------------- + Excited State 5: Singlet-A 16.3620 eV 75.78 nm f=? + Right Eigenvector + Alpha Singles Amplitudes + I SymI A SymA Value + 1 1 5 1 -0.441093 + 1 1 6 1 -0.465451 + Beta Singles Amplitudes + I SymI A SymA Value + 1 1 5 1 -0.441093 + 1 1 6 1 -0.465451 + Alpha-Beta Doubles Amplitudes + I SymI J SymJ A SymA B SymB Value + 1 1 1 1 2 1 9 1 0.279847 + 1 1 1 1 9 1 2 1 0.279847 + + ---------------------------------------------- + Excited State 6: Singlet-A 16.3620 eV 75.78 nm f=? + Right Eigenvector + Alpha Singles Amplitudes + I SymI A SymA Value + 1 1 5 1 0.427778 + 1 1 6 1 -0.477717 + Beta Singles Amplitudes + I SymI A SymA Value + 1 1 5 1 0.427778 + 1 1 6 1 -0.477717 + Alpha-Beta Doubles Amplitudes + I SymI J SymJ A SymA B SymB Value + 1 1 1 1 2 1 8 1 0.282166 + 1 1 1 1 8 1 2 1 0.282166 + + ---------------------------------------------- + Excited State 7: Singlet-A 16.7216 eV 74.15 nm f=? + Right Eigenvector + Alpha Singles Amplitudes + I SymI A SymA Value + 1 1 8 1 -0.187650 + 1 1 9 1 0.413884 + Beta Singles Amplitudes + I SymI A SymA Value + 1 1 8 1 -0.187650 + 1 1 9 1 0.413884 + Alpha-Beta Doubles Amplitudes + I SymI J SymJ A SymA B SymB Value + 1 1 1 1 2 1 5 1 -0.510456 + 1 1 1 1 2 1 6 1 -0.127789 + 1 1 1 1 4 1 5 1 -0.111694 + 1 1 1 1 5 1 2 1 -0.510456 + 1 1 1 1 5 1 4 1 -0.111694 + 1 1 1 1 6 1 2 1 -0.127789 + + ---------------------------------------------- + Excited State 8: Singlet-A 16.7216 eV 74.15 nm f=? + Right Eigenvector + Alpha Singles Amplitudes + I SymI A SymA Value + 1 1 8 1 -0.139224 + 1 1 9 1 -0.432585 + Beta Singles Amplitudes + I SymI A SymA Value + 1 1 8 1 -0.139224 + 1 1 9 1 -0.432585 + Alpha-Beta Doubles Amplitudes + I SymI J SymJ A SymA B SymB Value + 1 1 1 1 2 1 5 1 0.292085 + 1 1 1 1 2 1 6 1 0.437700 + 1 1 1 1 5 1 2 1 0.292085 + 1 1 1 1 6 1 2 1 0.437700 + + ---------------------------------------------- + Excited State 9: Singlet-A 18.3495 eV 67.57 nm f=? + Right Eigenvector + Alpha Singles Amplitudes + I SymI A SymA Value + 1 1 3 1 0.115712 + 1 1 7 1 -0.617197 + Beta Singles Amplitudes + I SymI A SymA Value + 1 1 3 1 0.115712 + 1 1 7 1 -0.617197 + Alpha-Beta Doubles Amplitudes + I SymI J SymJ A SymA B SymB Value + 1 1 1 1 2 1 2 1 -0.221214 + 1 1 1 1 2 1 4 1 0.201252 + 1 1 1 1 2 1 10 1 0.155515 + 1 1 1 1 4 1 2 1 0.201252 + 1 1 1 1 4 1 4 1 0.131542 + 1 1 1 1 10 1 2 1 0.155515 + + ---------------------------------------------- + Excited State 10: Singlet-A 18.5613 eV 66.80 nm f=? + Right Eigenvector + Alpha Singles Amplitudes + I SymI A SymA Value + 1 1 4 1 -0.396119 + 1 1 10 1 -0.126770 + Beta Singles Amplitudes + I SymI A SymA Value + 1 1 4 1 -0.396119 + 1 1 10 1 -0.126770 + Alpha-Beta Doubles Amplitudes + I SymI J SymJ A SymA B SymB Value + 1 1 1 1 2 1 3 1 -0.467183 + 1 1 1 1 2 1 7 1 0.265149 + 1 1 1 1 3 1 2 1 -0.467183 + 1 1 1 1 3 1 4 1 -0.117084 + 1 1 1 1 4 1 3 1 -0.117084 + 1 1 1 1 4 1 7 1 0.135046 + 1 1 1 1 7 1 2 1 0.265149 + 1 1 1 1 7 1 4 1 0.135046 + Total Energy, E(EOM-CCSD) = -0.334389130456 + SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=2 NState= 10 LETran= 350. + Discarding MO integrals. + Leave Link 913 at Fri Dec 4 12:48:40 2020, MaxMem= 33554432 cpu: 7.9 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l108.exe) + Variable Step Value + -------- ---- ----------- + 1 33 4.062911 + Leave Link 108 at Fri Dec 4 12:48:40 2020, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe) + --------------------------------------------------------------------------------------------------- + Z-MATRIX (ANGSTROMS AND DEGREES) + CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J + --------------------------------------------------------------------------------------------------- + 1 1 H + 2 2 H 1 2.150000( 1) + --------------------------------------------------------------------------------------------------- + Z-Matrix orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 0.000000 0.000000 2.150000 + --------------------------------------------------------------------- + Symmetry turned off by external request. + Stoichiometry H2 + Framework group D*H[C*(H.H)] + Deg. of freedom 1 + Full point group D*H NOp 8 + Rotational constants (GHZ): 0.0000000 216.9627259 216.9627259 + Leave Link 202 at Fri Dec 4 12:48:40 2020, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) + Standard basis: CC-pVQZ (6D, 10F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + 70 basis functions, 74 primitive gaussians, 70 cartesian basis functions + 1 alpha electrons 1 beta electrons + nuclear repulsion energy 0.2461289342 Hartrees. + IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 + IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 + NAtoms= 2 NActive= 2 NUniq= 2 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 1 integral format. + Two-electron integral symmetry is turned off. + Leave Link 301 at Fri Dec 4 12:48:40 2020, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + NBasis= 70 RedAO= T EigKep= 1.62D-03 NBF= 70 + NBsUse= 70 1.00D-06 EigRej= -1.00D+00 NBFU= 70 + Leave Link 302 at Fri Dec 4 12:48:41 2020, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l308.exe) + Leave Link 308 at Fri Dec 4 12:48:41 2020, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Fri Dec 4 12:48:41 2020, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) + Initial guess from the checkpoint file: "./Gau-33080.chk" + B after Tr= 0.000000 0.000000 0.047243 + Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. + Guess basis will be translated and rotated to current coordinates. + JPrj=2 DoOrth=T DoCkMO=T. + Generating alternative initial guess. + ExpMin= 8.99D-02 ExpMax= 8.26D+01 ExpMxC= 8.26D+01 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 + Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Harris En=-0.998264233589514 + Leave Link 401 at Fri Dec 4 12:48:41 2020, MaxMem= 33554432 cpu: 0.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe) + Closed shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + Two-electron integral symmetry not used. + Keep R1 ints in memory in canonical form, NReq=5071821. + IVT= 34094 IEndB= 34094 NGot= 33554432 MDV= 30431484 + LenX= 30431484 LenY= 30426143 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 2485 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + + Cycle 1 Pass 1 IDiag 1: + E=-0.907236342916221 + DIIS: error= 1.23D-03 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin=-0.907236342916221 IErMin= 1 ErrMin= 1.23D-03 + ErrMax= 1.23D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.82D-06 BMatP= 8.82D-06 + IDIUse=3 WtCom= 9.88D-01 WtEn= 1.23D-02 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 1.713 Goal= None Shift= 0.000 + GapD= 1.713 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. + RMSDP=6.49D-05 MaxDP=1.48D-03 OVMax= 2.94D-03 + + Cycle 2 Pass 1 IDiag 1: + E=-0.907253516112017 Delta-E= -0.000017173196 Rises=F Damp=F + DIIS: error= 1.90D-04 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin=-0.907253516112017 IErMin= 2 ErrMin= 1.90D-04 + ErrMax= 1.90D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.49D-07 BMatP= 8.82D-06 + IDIUse=3 WtCom= 9.98D-01 WtEn= 1.90D-03 + Coeff-Com: -0.156D+00 0.116D+01 + Coeff-En: 0.000D+00 0.100D+01 + Coeff: -0.156D+00 0.116D+01 + Gap= 0.317 Goal= None Shift= 0.000 + RMSDP=2.13D-05 MaxDP=4.73D-04 DE=-1.72D-05 OVMax= 7.84D-04 + + Cycle 3 Pass 1 IDiag 1: + E=-0.907254347347436 Delta-E= -0.000000831235 Rises=F Damp=F + DIIS: error= 2.28D-05 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin=-0.907254347347436 IErMin= 3 ErrMin= 2.28D-05 + ErrMax= 2.28D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.06D-09 BMatP= 2.49D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.259D-01-0.247D+00 0.122D+01 + Coeff: 0.259D-01-0.247D+00 0.122D+01 + Gap= 0.317 Goal= None Shift= 0.000 + RMSDP=4.33D-06 MaxDP=1.04D-04 DE=-8.31D-07 OVMax= 1.16D-04 + + Cycle 4 Pass 1 IDiag 1: + E=-0.907254362248532 Delta-E= -0.000000014901 Rises=F Damp=F + DIIS: error= 1.25D-06 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin=-0.907254362248532 IErMin= 4 ErrMin= 1.25D-06 + ErrMax= 1.25D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.33D-11 BMatP= 4.06D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.279D-02 0.302D-01-0.196D+00 0.117D+01 + Coeff: -0.279D-02 0.302D-01-0.196D+00 0.117D+01 + Gap= 0.317 Goal= None Shift= 0.000 + RMSDP=3.78D-07 MaxDP=9.39D-06 DE=-1.49D-08 OVMax= 7.09D-06 + + Cycle 5 Pass 1 IDiag 1: + E=-0.907254362311459 Delta-E= -0.000000000063 Rises=F Damp=F + DIIS: error= 5.31D-08 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin=-0.907254362311459 IErMin= 5 ErrMin= 5.31D-08 + ErrMax= 5.31D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.47D-14 BMatP= 2.33D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.239D-03-0.274D-02 0.186D-01-0.133D+00 0.112D+01 + Coeff: 0.239D-03-0.274D-02 0.186D-01-0.133D+00 0.112D+01 + Gap= 0.317 Goal= None Shift= 0.000 + RMSDP=1.34D-08 MaxDP=2.79D-07 DE=-6.29D-11 OVMax= 2.25D-07 + + Cycle 6 Pass 1 IDiag 1: + E=-0.907254362311541 Delta-E= 0.000000000000 Rises=F Damp=F + DIIS: error= 5.41D-09 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin=-0.907254362311541 IErMin= 6 ErrMin= 5.41D-09 + ErrMax= 5.41D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.60D-16 BMatP= 3.47D-14 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.299D-04 0.348D-03-0.242D-02 0.185D-01-0.193D+00 0.118D+01 + Coeff: -0.299D-04 0.348D-03-0.242D-02 0.185D-01-0.193D+00 0.118D+01 + Gap= 0.317 Goal= None Shift= 0.000 + RMSDP=9.33D-10 MaxDP=1.21D-08 DE=-8.13D-14 OVMax= 2.21D-08 + + SCF Done: E(RHF) = -0.907254362312 A.U. after 6 cycles + NFock= 6 Conv=0.93D-09 -V/T= 2.3782 + KE= 6.582914857937D-01 PE=-2.211217007034D+00 EE= 3.995422247008D-01 + Leave Link 502 at Fri Dec 4 12:48:43 2020, MaxMem= 33554432 cpu: 0.3 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) + Range of M.O.s used for correlation: 1 70 + NBasis= 70 NAE= 1 NBE= 1 NFC= 0 NFV= 0 + NROrb= 70 NOA= 1 NOB= 1 NVA= 69 NVB= 69 + + **** Warning!!: The largest alpha MO coefficient is 0.12451120D+02 + + Leave Link 801 at Fri Dec 4 12:48:43 2020, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l914.exe) + RHF ground state + Change in basis so generating new CIS guesses. + MDV= 33554432 DFT=F DoStab=F Mixed=F DoRPA=F DoScal=F NonHer=F + Keep R1, R2, and R3 ints in memory in canonical form, NReq=11207707. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 2485 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Making orbital integer symmetry assigments: + 40 initial guesses have been made. + Convergence on wavefunction: 0.001000000000000 + Davidson Disk Diagonalization: ConvIn= 1.00D-03 SkipCon=T Conv= 1.00D-03. + Max sub-space: 200 roots to seek: 40 dimension of matrix: 138 + Iteration 1 Dimension 40 NMult 0 NNew 40 + CISAX will form 40 AO SS matrices at one time. + NMat= 40 NSing= 40 JSym2X= 0. + Excitation Energies [eV] at current iteration: + Root 1 : 6.255886436448781 + Root 2 : 12.177368750358860 + Root 3 : 13.112396150366570 + Root 4 : 15.616683568943430 + Root 5 : 15.616683568943490 + Root 6 : 16.232111624006860 + Root 7 : 18.629410423485060 + Root 8 : 18.629410423485110 + Root 9 : 24.717564455915570 + Root 10 : 33.497321878751480 + Root 11 : 35.273298282861870 + Root 12 : 49.122741959071210 + Root 13 : 50.662937690032380 + Root 14 : 50.662937690032780 + Root 15 : 52.113494250118840 + Root 16 : 52.113494250119070 + Root 17 : 54.462392369182600 + Root 18 : 54.684187704736490 + Root 19 : 54.684187704736680 + Root 20 : 56.748912170467560 + Root 21 : 56.748912170467780 + Root 22 : 57.162932834930500 + Root 23 : 57.608248247568230 + Root 24 : 57.608248247568420 + Root 25 : 61.892518146203720 + Root 26 : 61.892518146203750 + Root 27 : 75.376354909410840 + Root 28 : 84.200123980427750 + Root 29 : 84.812983762466860 + Root 30 : 117.031988778572600 + Root 31 : 119.907789130297800 + Root 32 : 119.907789130301200 + Root 33 : 121.774144993411500 + Root 34 : 121.774144993413400 + Root 35 : 129.127731366713700 + Root 36 : 162.573855220033600 + Root 37 : 162.770439895726500 + Root 38 : 162.770439895726700 + Root 39 : 163.207785693224900 + Root 40 : 163.207785693225200 + Iteration 2 Dimension 63 NMult 40 NNew 23 + CISAX will form 23 AO SS matrices at one time. + NMat= 23 NSing= 23 JSym2X= 0. + DSYEVD-2 returned Info= 2111 IAlg= 4 N= 63 NDim= 63 NE2= 384222 trying DSYEV. + Root 1 has converged. + Root 2 has converged. + Root 3 has converged. + Root 4 not converged, maximum delta is 0.262553830049353 + Root 5 not converged, maximum delta is 0.262553830049353 + Root 6 has converged. + Root 7 not converged, maximum delta is 0.162954966286211 + Root 8 not converged, maximum delta is 0.162954966286211 + Root 9 has converged. + Root 10 has converged. + Excitation Energies [eV] at current iteration: + Root 1 : 6.255845935990831 Change is -0.000040500457949 + Root 2 : 12.177327493689660 Change is -0.000041256669200 + Root 3 : 13.112337570217440 Change is -0.000058580149136 + Root 4 : 15.616671340460460 Change is -0.000012228482966 + Root 5 : 15.616671340460740 Change is -0.000012228482749 + Root 6 : 16.232093236609880 Change is -0.000018387396987 + Root 7 : 18.629400424069900 Change is -0.000009999415156 + Root 8 : 18.629400424070010 Change is -0.000009999415105 + Root 9 : 24.717545451811280 Change is -0.000019004104287 + Root 10 : 33.497199954308220 Change is -0.000121924443256 + Root 11 : 35.273183135422930 Change is -0.000115147438928 + Root 12 : 49.122649734980460 Change is -0.000092224090742 + Root 13 : 50.662878774033080 Change is -0.000058915999300 + Root 14 : 50.662878774033490 Change is -0.000058915999294 + Root 15 : 52.113396661093330 Change is -0.000097589025509 + Root 16 : 52.113396661093590 Change is -0.000097589025478 + Root 17 : 54.462306538224570 Change is -0.000085830958030 + Root 18 : 54.684074076880980 Change is -0.000113627855517 + Root 19 : 54.684074076881250 Change is -0.000113627855432 + Root 20 : 56.748786781811100 Change is -0.000125388656461 + Root 21 : 56.748786781811340 Change is -0.000125388656437 + Root 22 : 57.162836455951170 Change is -0.000096378979336 + Root 23 : 57.608082653909070 Change is -0.000165593659159 + Root 24 : 57.608082653909470 Change is -0.000165593658953 + Root 25 : 61.892351042285770 Change is -0.000167103917951 + Root 26 : 61.892351042285820 Change is -0.000167103917927 + Root 27 : 75.376143588284420 Change is -0.000211321126422 + Root 28 : 84.199472354278900 Change is -0.000651626148860 + Root 29 : 84.812345152847500 Change is -0.000638609619352 + Root 30 : 117.031547010077700 Change is -0.000441768494902 + Root 31 : 119.907335031771800 Change is -0.000454098525984 + Root 32 : 119.907335031775000 Change is -0.000454098526153 + Root 33 : 121.773682611950000 Change is -0.000462381461577 + Root 34 : 121.773682611951900 Change is -0.000462381461577 + Root 35 : 129.127276584307400 Change is -0.000454782406339 + Root 36 : 162.573837744446200 Change is -0.000017475587389 + Root 37 : 162.770438819004400 Change is -0.000001076722066 + Root 38 : 162.770438819004700 Change is -0.000001076721969 + Root 39 : 163.207783529479500 Change is -0.000002163745378 + Root 40 : 163.207783529479700 Change is -0.000002163745523 + Convergence achieved on expansion vectors. + *********************************************************************** + Excited states from singles matrix: + *********************************************************************** + + 1PDM for each excited state written to RWF 633 + Ground to excited state transition densities written to RWF 633 + Ground to excited state transition electric dipole moments (Au): + state X Y Z Dip. S. Osc. + 1 0.0000 0.0000 2.9494 8.6992 1.3333 + 2 0.0000 0.0000 0.0000 0.0000 0.0000 + 3 0.0000 0.0000 0.1849 0.0342 0.0110 + 4 1.2923 0.7666 0.0000 2.2577 0.8638 + 5 -0.7666 1.2923 0.0000 2.2577 0.8638 + 6 0.0000 0.0000 0.0000 0.0000 0.0000 + 7 0.0000 0.0000 0.0000 0.0000 0.0000 + 8 0.0000 0.0000 0.0000 0.0000 0.0000 + 9 0.0000 0.0000 0.4046 0.1637 0.0992 + 10 0.0000 0.0000 0.0000 0.0000 0.0000 + Ground to excited state transition velocity dipole moments (Au): + state X Y Z Dip. S. Osc. + 1 0.0000 0.0000 -0.2812 0.0791 0.2293 + 2 0.0000 0.0000 0.0000 0.0000 0.0000 + 3 0.0000 0.0000 0.0976 0.0095 0.0132 + 4 -0.5154 -0.3057 0.0000 0.3591 0.4172 + 5 0.3057 -0.5154 0.0000 0.3591 0.4172 + 6 0.0000 0.0000 0.0000 0.0000 0.0000 + 7 0.0000 0.0000 0.0000 0.0000 0.0000 + 8 0.0000 0.0000 0.0000 0.0000 0.0000 + 9 0.0000 0.0000 -0.3499 0.1224 0.0898 + 10 0.0000 0.0000 0.0000 0.0000 0.0000 + Ground to excited state transition magnetic dipole moments (Au): + state X Y Z + 1 0.0000 0.0000 0.0000 + 2 0.0000 0.0000 0.0000 + 3 0.0000 0.0000 0.0000 + 4 0.6211 -1.0471 0.0000 + 5 1.0471 0.6211 0.0000 + 6 0.0000 0.0000 0.0000 + 7 -0.0611 0.9590 0.0000 + 8 -0.9590 -0.0611 0.0000 + 9 0.0000 0.0000 0.0000 + 10 0.0000 0.0000 0.0000 + Ground to excited state transition velocity quadrupole moments (Au): + state XX YY ZZ XY XZ YZ + 1 0.0000 0.0000 -1.1426 0.0000 0.0000 0.0000 + 2 -0.9061 -0.9061 -0.7087 0.0000 0.0000 0.0000 + 3 0.0000 0.0000 0.3966 0.0000 0.0000 0.0000 + 4 0.0000 0.0000 0.0000 0.0000 -1.0471 -0.6211 + 5 0.0000 0.0000 0.0000 0.0000 0.6211 -1.0471 + 6 -0.1390 -0.1390 2.3017 0.0000 0.0000 0.0000 + 7 0.0000 0.0000 0.0000 0.0000 1.4758 0.0941 + 8 0.0000 0.0000 0.0000 0.0000 -0.0941 1.4758 + 9 0.0000 0.0000 -1.4215 0.0000 0.0000 0.0000 + 10 0.0502 0.0502 0.4520 0.0000 0.0000 0.0000 + <0|del|b> * + <0|del|b> * + Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss) + state XX YY ZZ R(velocity) E-M Angle + 1 0.0000 0.0000 0.0000 0.0000 90.00 + 2 0.0000 0.0000 0.0000 0.0000 90.00 + 3 0.0000 0.0000 0.0000 0.0000 90.00 + 4 0.0000 0.0000 0.0000 0.0000 90.00 + 5 0.0000 0.0000 0.0000 0.0000 90.00 + 6 0.0000 0.0000 0.0000 0.0000 90.00 + 7 0.0000 0.0000 0.0000 0.0000 90.00 + 8 0.0000 0.0000 0.0000 0.0000 90.00 + 9 0.0000 0.0000 0.0000 0.0000 90.00 + 10 0.0000 0.0000 0.0000 0.0000 90.00 + 1/2[<0|r|b>* + (<0|rxdel|b>*)*] + Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss) + state XX YY ZZ R(length) + 1 0.0000 0.0000 0.0000 0.0000 + 2 0.0000 0.0000 0.0000 0.0000 + 3 0.0000 0.0000 0.0000 0.0000 + 4 -567.6116 567.6106 0.0000 -0.0003 + 5 567.6106 -567.6116 0.0000 -0.0003 + 6 0.0000 0.0000 0.0000 0.0000 + 7 0.0000 0.0000 0.0000 0.0000 + 8 0.0000 0.0000 0.0000 0.0000 + 9 0.0000 0.0000 0.0000 0.0000 + 10 0.0000 0.0000 0.0000 0.0000 + 1/2[<0|del|b>* + (<0|r|b>*)*] (Au) + state X Y Z Dip. S. Osc.(frdel) + 1 0.0000 0.0000 -0.8295 0.8295 0.5530 + 2 0.0000 0.0000 0.0000 0.0000 0.0000 + 3 0.0000 0.0000 0.0181 -0.0181 -0.0120 + 4 -0.6661 -0.2344 0.0000 0.9005 0.6003 + 5 -0.2344 -0.6661 0.0000 0.9005 0.6003 + 6 0.0000 0.0000 0.0000 0.0000 0.0000 + 7 0.0000 0.0000 0.0000 0.0000 0.0000 + 8 0.0000 0.0000 0.0000 0.0000 0.0000 + 9 0.0000 0.0000 -0.1416 0.1416 0.0944 + 10 0.0000 0.0000 0.0000 0.0000 0.0000 + + Excitation energies and oscillator strengths: + + Excited state symmetry could not be determined. + Excited State 1: Singlet-?Sym 6.2558 eV 198.19 nm f=1.3333 =0.000 + 1 -> 2 0.70083 + + Excited state symmetry could not be determined. + Excited State 2: Singlet-?Sym 12.1773 eV 101.82 nm f=0.0000 =0.000 + 1 -> 3 0.70660 + + Excited state symmetry could not be determined. + Excited State 3: Singlet-?Sym 13.1123 eV 94.56 nm f=0.0110 =0.000 + 1 -> 4 0.70073 + + Excited state symmetry could not be determined. + Excited State 4: Singlet-?Sym 15.6167 eV 79.39 nm f=0.8638 =0.000 + 1 -> 5 0.70695 + + Excited state symmetry could not be determined. + Excited State 5: Singlet-?Sym 15.6167 eV 79.39 nm f=0.8638 =0.000 + 1 -> 6 0.70695 + + Excited state symmetry could not be determined. + Excited State 6: Singlet-?Sym 16.2321 eV 76.38 nm f=0.0000 =0.000 + 1 -> 7 0.70624 + + Excited state symmetry could not be determined. + Excited State 7: Singlet-?Sym 18.6294 eV 66.55 nm f=0.0000 =0.000 + 1 -> 8 0.47048 + 1 -> 9 0.52772 + + Excited state symmetry could not be determined. + Excited State 8: Singlet-?Sym 18.6294 eV 66.55 nm f=0.0000 =0.000 + 1 -> 8 -0.52772 + 1 -> 9 0.47048 + + Excited state symmetry could not be determined. + Excited State 9: Singlet-?Sym 24.7175 eV 50.16 nm f=0.0992 =0.000 + 1 -> 10 0.70557 + + Excited state symmetry could not be determined. + Excited State 10: Singlet-?Sym 33.4972 eV 37.01 nm f=0.0000 =0.000 + 1 -> 11 0.70641 + This state for optimization and/or second-order correction. + Total Energy, E(CIS) = 0.323745138708 + Copying the excited state density for this state as the 1-particle RhoCI density. + SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 10 LETran= 190. + Leave Link 914 at Fri Dec 4 12:48:49 2020, MaxMem= 33554432 cpu: 0.7 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) + Windowed orbitals will be sorted by symmetry type. + Range of M.O.s used for correlation: 1 70 + NBasis= 70 NAE= 1 NBE= 1 NFC= 0 NFV= 0 + NROrb= 70 NOA= 1 NOB= 1 NVA= 69 NVB= 69 + + **** Warning!!: The largest alpha MO coefficient is 0.12451120D+02 + + Leave Link 801 at Fri Dec 4 12:48:49 2020, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe) + Closed-shell transformation, MDV= 33554432 ITran=4 ISComp=1. + Semi-Direct transformation. + ModeAB= 2 MOrb= 1 LenV= 33275921 + LASXX= 166635 LTotXX= 166635 LenRXX= 166635 + LTotAB= 173881 MaxLAS= 173950 LenRXY= 173950 + NonZer= 333270 LenScr= 917504 LnRSAI= 0 + LnScr1= 0 LExtra= 0 Total= 1258089 + MaxDsk= -1 SrtSym= F ITran= 4 + DoSDTr: NPSUse= 1 + JobTyp=0 Pass 1: I= 1 to 1. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Complete sort for second half transformation. + Second half transformation complete. + Spin components of T(2) and E(2): + alpha-alpha T2 = 0.0000000000D+00 E2= 0.0000000000D+00 + alpha-beta T2 = 0.6745619895D-01 E2= -0.5802183845D-01 + beta-beta T2 = 0.0000000000D+00 E2= 0.0000000000D+00 + ANorm= 0.1033177719D+01 + E2 = -0.5802183845D-01 EUMP2 = -0.96527620076320D+00 + Leave Link 804 at Fri Dec 4 12:48:50 2020, MaxMem= 33554432 cpu: 0.3 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe) + CIDS: MDV= 33554432. + IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0 + Using DD3R+UMP44R for 1st iteration, S=T. + Using DD4RQ for 2nd and later iterations. + Keep R2 and R3 ints in memory in canonical form, NReq=8119048. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 2485 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Coupled Cluster theory with single and double substitutions + =========================================================== + Iterations= 50 Convergence= 0.100D-07 + Iteration Nr. 1 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + MP4(R+Q)= 0.39139327D-02 + Maximum subspace dimension= 5 + Norm of the A-vectors is 1.3791891D-01 conv= 1.00D-06. + RLE energy= -0.0841935519 + E3= -0.22044877D-01 EUMP3= -0.98732107771D+00 + E4(DQ)= -0.12365205D-01 UMP4(DQ)= -0.99968628256D+00 + E4(SDQ)= -0.15126550D-01 UMP4(SDQ)= -0.10024476278D+01 + VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: + DE(Corr)= -0.76058253E-01 E(Corr)= -0.98331261569 + NORM(A)= 0.10942242D+01 + Iteration Nr. 2 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Norm of the A-vectors is 7.1624355D-02 conv= 1.00D-06. + RLE energy= -0.1110339239 + DE(Corr)= -0.95361840E-01 E(CORR)= -1.0026162022 Delta=-1.93D-02 + NORM(A)= 0.11770070D+01 + Iteration Nr. 3 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Norm of the A-vectors is 1.5234381D-02 conv= 1.00D-06. + RLE energy= -0.1052210708 + DE(Corr)= -0.10800105 E(CORR)= -1.0152554101 Delta=-1.26D-02 + NORM(A)= 0.11601636D+01 + Iteration Nr. 4 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Norm of the A-vectors is 6.4291046D-03 conv= 1.00D-06. + RLE energy= -0.1076280119 + DE(Corr)= -0.10624358 E(CORR)= -1.0134979471 Delta= 1.76D-03 + NORM(A)= 0.11685849D+01 + Iteration Nr. 5 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Norm of the A-vectors is 1.6328061D-03 conv= 1.00D-06. + RLE energy= -0.1070963501 + DE(Corr)= -0.10738540 E(CORR)= -1.0146397623 Delta=-1.14D-03 + NORM(A)= 0.11666736D+01 + Iteration Nr. 6 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Norm of the A-vectors is 1.9876448D-04 conv= 1.00D-06. + RLE energy= -0.1071489400 + DE(Corr)= -0.10712459 E(CORR)= -1.0143789520 Delta= 2.61D-04 + NORM(A)= 0.11668676D+01 + Iteration Nr. 7 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Norm of the A-vectors is 2.5078889D-05 conv= 1.00D-06. + RLE energy= -0.1071565615 + DE(Corr)= -0.10715334 E(CORR)= -1.0144077042 Delta=-2.88D-05 + NORM(A)= 0.11668911D+01 + Iteration Nr. 8 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Norm of the A-vectors is 3.5115153D-06 conv= 1.00D-06. + RLE energy= -0.1071562430 + DE(Corr)= -0.10715643 E(CORR)= -1.0144107903 Delta=-3.09D-06 + NORM(A)= 0.11668897D+01 + Iteration Nr. 9 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Norm of the A-vectors is 8.5520996D-07 conv= 1.00D-06. + RLE energy= -0.1071564127 + DE(Corr)= -0.10715633 E(CORR)= -1.0144106962 Delta= 9.41D-08 + NORM(A)= 0.11668902D+01 + Iteration Nr. 10 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Norm of the A-vectors is 1.3660697D-07 conv= 1.00D-06. + RLE energy= -0.1071564247 + DE(Corr)= -0.10715641 E(CORR)= -1.0144107759 Delta=-7.97D-08 + NORM(A)= 0.11668903D+01 + Iteration Nr. 11 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Norm of the A-vectors is 2.4925099D-08 conv= 1.00D-06. + RLE energy= -0.1071564218 + DE(Corr)= -0.10715642 E(CORR)= -1.0144107855 Delta=-9.65D-09 + NORM(A)= 0.11668902D+01 + CI/CC converged in 11 iterations to DelEn=-9.65D-09 Conv= 1.00D-08 ErrA1= 2.49D-08 Conv= 1.00D-06 + Dominant configurations: + *********************** + Spin Case I J A B Value + ABAB 1 1 2 2 -0.542928D+00 + ABAB 1 1 2 4 -0.140810D+00 + ABAB 1 1 4 2 -0.140810D+00 + Largest amplitude= 5.43D-01 + + Z-AMPLITUDE ITERATIONS + + + ====================================== + + EOM-CCSD + + ====================================== + + Processing Closed Shell Singlets + + ***************************************************** + Starting Irrep 1 + Dimension of the space: + Singles AA= 69, Singles BB= 69, Doubles AA= 0, + Doubles AB= 4761, Doubles BB= 0, Total= 4830 + EnOnly = T DoTwo = F, DoSame = F, DoRgt = T, DoLft = F, DoTrip = F, + MSek = 10, InMSek = 10, MConv = 10, MaxMI = 200, Conv = 1.00D-05 + + Right Eigenvector. + + Vector Nr. 1 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 2 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 3 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 4 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 5 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 6 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 7 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 8 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 9 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 10 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 10, NOld= 0, NNew= 10 + Right eigenvalues (eV) at iteration 1 + Root 1 = 9.325010091949 + Root 2 = 14.884251472812 + Root 3 = 16.130571780695 + Root 4 = 18.374385106203 + Root 5 = 18.374385106203 + Root 6 = 19.060454698671 + Root 7 = 21.460924437241 + Root 8 = 21.460924437241 + Root 9 = 27.591134102771 + Root 10 = 36.458016311634 + Right complex eigenvalues found among the MSek states: 4 + Norms of the Right Residuals + Root I= 1 Norm= 4.49D-01 Max= 1.20D-01 + Root I= 2 Norm= 3.61D-01 Max= 1.13D-01 + Root I= 3 Norm= 4.61D-01 Max= 1.19D-01 + Root I= 4 Norm= 3.52D-01 Max= 1.40D-01 + Root I= 5 Norm= 3.52D-01 Max= 1.39D-01 + Root I= 6 Norm= 3.90D-01 Max= 1.49D-01 + Root I= 7 Norm= 3.57D-01 Max= 1.41D-01 + Root I= 8 Norm= 3.57D-01 Max= 1.41D-01 + Root I= 9 Norm= 3.78D-01 Max= 1.36D-01 + Root I= 10 Norm= 5.47D-01 Max= 1.53D-01 + Root I= 11 Norm= 8.20D-01 Max= 6.42D-01 + Root I= 12 Norm= 8.20D-01 Max= 7.39D-01 + Root I= 13 Norm= 8.66D-01 Max= 7.88D-01 + Root I= 14 Norm= 8.66D-01 Max= 7.88D-01 + New vectors created: 14 + + Right Eigenvector. + + Vector Nr. 11 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 12 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 13 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 14 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 15 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 16 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 17 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 18 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 19 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 20 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 21 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 22 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 23 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 24 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 24, NOld= 10, NNew= 14 + Right eigenvalues (eV) at iteration 2 + Root 1 = 7.939872669058 + Root 2 = 9.354907669537 + Root 3 = 13.660574061319 + Root 4 = 13.848400979672 + Root 5 = 16.546874331756 + Root 6 = 16.546874331756 + Root 7 = 16.999814643416 + Root 8 = 16.999814643416 + Root 9 = 19.006240203146 + Root 10 = 21.375676335843 + Right complex eigenvalues found among the MSek states: 4 + Norms of the Right Residuals + Root I= 1 Norm= 1.63D-01 Max= 2.31D-02 + Root I= 2 Norm= 2.66D-01 Max= 4.05D-02 + Root I= 3 Norm= 2.31D-01 Max= 5.34D-02 + Root I= 4 Norm= 2.53D-01 Max= 5.40D-02 + Root I= 5 Norm= 1.09D-01 Max= 4.65D-02 + Root I= 6 Norm= 1.09D-01 Max= 4.18D-02 + Root I= 7 Norm= 1.28D-01 Max= 6.51D-02 + Root I= 8 Norm= 1.28D-01 Max= 5.93D-02 + Root I= 9 Norm= 2.98D-01 Max= 8.96D-02 + Root I= 10 Norm= 2.87D-01 Max= 7.42D-02 + Root I= 11 Norm= 6.67D-01 Max= 5.27D-01 + Root I= 12 Norm= 6.67D-01 Max= 5.53D-01 + Root I= 13 Norm= 6.63D-01 Max= 3.68D-01 + Root I= 14 Norm= 6.63D-01 Max= 3.81D-01 + New vectors created: 14 + + Right Eigenvector. + + Vector Nr. 25 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 26 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 27 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 28 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 29 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 30 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 31 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 32 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 33 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 34 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 35 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 36 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 37 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 38 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 38, NOld= 24, NNew= 14 + Right eigenvalues (eV) at iteration 3 + Root 1 = 7.852083187816 + Root 2 = 8.578793698249 + Root 3 = 13.134944787743 + Root 4 = 13.288293526189 + Root 5 = 16.373085576128 + Root 6 = 16.373085576128 + Root 7 = 16.656618590396 + Root 8 = 16.656618590396 + Root 9 = 18.306065224672 + Root 10 = 19.158401001446 + Right complex eigenvalues found among the MSek states: 4 + Norms of the Right Residuals + Root I= 1 Norm= 3.03D-02 Max= 4.02D-03 + Root I= 2 Norm= 5.45D-02 Max= 9.27D-03 + Root I= 3 Norm= 7.78D-02 Max= 1.47D-02 + Root I= 4 Norm= 8.93D-02 Max= 1.59D-02 + Root I= 5 Norm= 3.12D-02 Max= 8.36D-03 + Root I= 6 Norm= 3.12D-02 Max= 8.75D-03 + Root I= 7 Norm= 3.41D-02 Max= 9.97D-03 + Root I= 8 Norm= 3.41D-02 Max= 1.02D-02 + Root I= 9 Norm= 9.55D-02 Max= 2.38D-02 + Root I= 10 Norm= 2.26D-01 Max= 5.70D-02 + Root I= 11 Norm= 6.66D-01 Max= 4.78D-01 + Root I= 12 Norm= 6.66D-01 Max= 4.81D-01 + Root I= 13 Norm= 6.37D-01 Max= 2.89D-01 + Root I= 14 Norm= 6.37D-01 Max= 2.94D-01 + New vectors created: 14 + + Right Eigenvector. + + Vector Nr. 39 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 40 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 41 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 42 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 43 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 44 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 45 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 46 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 47 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 48 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 49 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 50 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 51 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 52 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 52, NOld= 38, NNew= 14 + Right eigenvalues (eV) at iteration 4 + Root 1 = 7.851353662386 + Root 2 = 8.547028937476 + Root 3 = 13.102094279860 + Root 4 = 13.229980908070 + Root 5 = 16.364339689829 + Root 6 = 16.364339689829 + Root 7 = 16.637887208569 + Root 8 = 16.637887208569 + Root 9 = 18.224860482570 + Root 10 = 18.536881755708 + Right complex eigenvalues found among the MSek states: 4 + Norms of the Right Residuals + Root I= 1 Norm= 3.79D-03 Max= 7.68D-04 + Root I= 2 Norm= 1.03D-02 Max= 2.67D-03 + Root I= 3 Norm= 1.70D-02 Max= 2.37D-03 + Root I= 4 Norm= 1.91D-02 Max= 3.17D-03 + Root I= 5 Norm= 5.78D-03 Max= 1.28D-03 + Root I= 6 Norm= 5.78D-03 Max= 1.22D-03 + Root I= 7 Norm= 7.18D-03 Max= 2.29D-03 + Root I= 8 Norm= 7.18D-03 Max= 2.20D-03 + Root I= 9 Norm= 3.18D-02 Max= 6.13D-03 + Root I= 10 Norm= 5.61D-02 Max= 9.49D-03 + Root I= 11 Norm= 6.16D-01 Max= 4.71D-01 + Root I= 12 Norm= 6.16D-01 Max= 4.38D-01 + Root I= 13 Norm= 6.53D-01 Max= 3.13D-01 + Root I= 14 Norm= 6.53D-01 Max= 3.24D-01 + New vectors created: 14 + + Right Eigenvector. + + Vector Nr. 53 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 54 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 55 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 56 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 57 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 58 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 59 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 60 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 61 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 62 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 63 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 64 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 65 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 66 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 66, NOld= 52, NNew= 14 + Right eigenvalues (eV) at iteration 5 + Root 1 = 7.851303766276 + Root 2 = 8.544601675006 + Root 3 = 13.095598521806 + Root 4 = 13.226048919164 + Root 5 = 16.361105564750 + Root 6 = 16.361105564750 + Root 7 = 16.634211914199 + Root 8 = 16.634211914199 + Root 9 = 18.212942175797 + Root 10 = 18.518331171207 + Right complex eigenvalues found among the MSek states: 4 + Norms of the Right Residuals + Root I= 1 Norm= 5.45D-04 Max= 7.73D-05 + Root I= 2 Norm= 1.67D-03 Max= 5.16D-04 + Root I= 3 Norm= 2.98D-03 Max= 5.59D-04 + Root I= 4 Norm= 2.95D-03 Max= 6.79D-04 + Root I= 5 Norm= 1.29D-03 Max= 2.66D-04 + Root I= 6 Norm= 1.29D-03 Max= 3.17D-04 + Root I= 7 Norm= 1.55D-03 Max= 2.91D-04 + Root I= 8 Norm= 1.55D-03 Max= 2.95D-04 + Root I= 9 Norm= 7.35D-03 Max= 1.82D-03 + Root I= 10 Norm= 1.34D-02 Max= 2.41D-03 + Root I= 11 Norm= 7.26D-01 Max= 5.43D-01 + Root I= 12 Norm= 7.26D-01 Max= 5.63D-01 + Root I= 13 Norm= 6.96D-01 Max= 3.41D-01 + Root I= 14 Norm= 6.96D-01 Max= 3.84D-01 + New vectors created: 14 + + Right Eigenvector. + + Vector Nr. 67 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 68 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 69 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 70 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 71 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 72 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 73 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 74 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 75 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 76 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 77 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 78 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 79 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 80 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 80, NOld= 66, NNew= 14 + Right eigenvalues (eV) at iteration 6 + Root 1 = 7.851301949189 + Root 2 = 8.544511794729 + Root 3 = 13.094481466096 + Root 4 = 13.225461563256 + Root 5 = 16.360724745335 + Root 6 = 16.360724745335 + Root 7 = 16.633796831936 + Root 8 = 16.633796831936 + Root 9 = 18.210169108698 + Root 10 = 18.518451491278 + Right complex eigenvalues found among the MSek states: 2 + Norms of the Right Residuals + Root I= 1 Norm= 6.51D-05 Max= 1.09D-05 + Root I= 2 Norm= 2.39D-04 Max= 4.88D-05 + Root I= 3 Norm= 4.36D-04 Max= 1.00D-04 + Root I= 4 Norm= 6.10D-04 Max= 1.51D-04 + Root I= 5 Norm= 1.47D-04 Max= 2.02D-05 + Root I= 6 Norm= 1.47D-04 Max= 2.03D-05 + Root I= 7 Norm= 2.26D-04 Max= 3.77D-05 + Root I= 8 Norm= 2.26D-04 Max= 3.73D-05 + Root I= 9 Norm= 1.73D-03 Max= 2.97D-04 + Root I= 10 Norm= 2.73D-03 Max= 6.83D-04 + Root I= 11 Norm= 6.13D-01 Max= 5.02D-01 + Root I= 12 Norm= 6.13D-01 Max= 5.01D-01 + New vectors created: 12 + + Right Eigenvector. + + Vector Nr. 81 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 82 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 83 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 84 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 85 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 86 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 87 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 88 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 89 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 90 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 91 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 92 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 92, NOld= 80, NNew= 12 + Right eigenvalues (eV) at iteration 7 + Root 1 = 7.851299826502 + Root 2 = 8.544502951150 + Root 3 = 13.094466386795 + Root 4 = 13.225416051867 + Root 5 = 16.360730683890 + Root 6 = 16.360730683890 + Root 7 = 16.633827157077 + Root 8 = 16.633827157077 + Root 9 = 18.209832722863 + Root 10 = 18.517962304403 + Right complex eigenvalues found among the MSek states: 2 + Norms of the Right Residuals + Root I= 1 Norm= 6.06D-06 Max= 9.14D-07 + Root I= 2 Norm= 3.23D-05 Max= 7.01D-06 + Root I= 3 Norm= 6.69D-05 Max= 9.77D-06 + Root I= 4 Norm= 1.09D-04 Max= 2.63D-05 + Root I= 5 Norm= 1.34D-05 Max= 2.02D-06 + Root I= 6 Norm= 1.34D-05 Max= 2.08D-06 + Root I= 7 Norm= 2.51D-05 Max= 5.03D-06 + Root I= 8 Norm= 2.51D-05 Max= 4.54D-06 + Root I= 9 Norm= 3.55D-04 Max= 6.28D-05 + Root I= 10 Norm= 5.40D-04 Max= 9.68D-05 + Root I= 11 Norm= 6.15D-01 Max= 4.24D-01 + Root I= 12 Norm= 6.15D-01 Max= 3.91D-01 + New vectors created: 11 + + Right Eigenvector. + + Vector Nr. 93 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 94 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 95 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 96 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 97 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 98 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 99 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 100 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 101 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 102 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 103 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 103, NOld= 92, NNew= 11 + Right eigenvalues (eV) at iteration 8 + Root 1 = 7.851299818697 + Root 2 = 8.544504755511 + Root 3 = 13.094472438879 + Root 4 = 13.225410430107 + Root 5 = 16.360730661883 + Root 6 = 16.360730661883 + Root 7 = 16.633827143442 + Root 8 = 16.633827143442 + Root 9 = 18.209825938677 + Root 10 = 18.517896239932 + Right complex eigenvalues found among the MSek states: 2 + Norms of the Right Residuals + Root I= 1 Norm= 6.08D-06 Max= 9.59D-07 + Root I= 2 Norm= 4.19D-06 Max= 1.02D-06 + Root I= 3 Norm= 7.09D-06 Max= 1.15D-06 + Root I= 4 Norm= 1.77D-05 Max= 3.50D-06 + Root I= 5 Norm= 1.75D-06 Max= 2.66D-07 + Root I= 6 Norm= 1.75D-06 Max= 2.87D-07 + Root I= 7 Norm= 2.75D-06 Max= 4.15D-07 + Root I= 8 Norm= 2.75D-06 Max= 3.85D-07 + Root I= 9 Norm= 7.76D-05 Max= 2.01D-05 + Root I= 10 Norm= 5.86D-05 Max= 8.46D-06 + Root I= 11 Norm= 6.19D-01 Max= 4.94D-01 + Root I= 12 Norm= 6.19D-01 Max= 5.09D-01 + New vectors created: 10 + + Right Eigenvector. + + Vector Nr. 104 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 105 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 106 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 107 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 108 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 109 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 110 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 111 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 112 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 113 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 113, NOld= 103, NNew= 10 + Right eigenvalues (eV) at iteration 9 + Root 1 = 7.851299830211 + Root 2 = 8.544504211301 + Root 3 = 13.094472980709 + Root 4 = 13.225410513874 + Root 5 = 16.360730595100 + Root 6 = 16.360730597968 + Root 7 = 16.633827452560 + Root 8 = 16.633827453779 + Root 9 = 18.209829248534 + Root 10 = 18.517889218417 + Norms of the Right Residuals + Root I= 1 Norm= 6.03D-06 Max= 9.30D-07 + Root I= 2 Norm= 1.82D-06 Max= 3.48D-07 + Root I= 3 Norm= 8.85D-07 Max= 1.24D-07 + Root I= 4 Norm= 2.19D-06 Max= 3.30D-07 + Root I= 5 Norm= 3.80D-07 Max= 6.05D-08 + Root I= 6 Norm= 4.36D-07 Max= 6.69D-08 + Root I= 7 Norm= 5.68D-07 Max= 8.87D-08 + Root I= 8 Norm= 5.69D-07 Max= 1.12D-07 + Root I= 9 Norm= 1.32D-05 Max= 2.28D-06 + Root I= 10 Norm= 8.19D-06 Max= 1.22D-06 + New vectors created: 6 + + Right Eigenvector. + + Vector Nr. 114 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 115 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 116 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 117 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 118 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 119 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 119, NOld= 113, NNew= 6 + Right eigenvalues (eV) at iteration 10 + Root 1 = 7.851299870197 + Root 2 = 8.544504399659 + Root 3 = 13.094473034660 + Root 4 = 13.225410781892 + Root 5 = 16.360730578097 + Root 6 = 16.360730579026 + Root 7 = 16.633827507724 + Root 8 = 16.633827509642 + Root 9 = 18.209829069426 + Root 10 = 18.517887809892 + Norms of the Right Residuals + Root I= 1 Norm= 5.89D-06 Max= 8.24D-07 + Root I= 2 Norm= 1.72D-06 Max= 3.26D-07 + Root I= 3 Norm= 3.96D-07 Max= 6.82D-08 + Root I= 4 Norm= 2.01D-06 Max= 3.37D-07 + Root I= 5 Norm= 1.40D-07 Max= 2.47D-08 + Root I= 6 Norm= 1.68D-07 Max= 2.76D-08 + Root I= 7 Norm= 2.23D-07 Max= 2.38D-08 + Root I= 8 Norm= 1.84D-07 Max= 2.78D-08 + Root I= 9 Norm= 2.49D-06 Max= 3.41D-07 + Root I= 10 Norm= 1.22D-06 Max= 2.13D-07 + New vectors created: 4 + + Right Eigenvector. + + Vector Nr. 120 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 121 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 122 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 123 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 123, NOld= 119, NNew= 4 + Right eigenvalues (eV) at iteration 11 + Root 1 = 7.851299870198 + Root 2 = 8.544504399659 + Root 3 = 13.094473034660 + Root 4 = 13.225410781893 + Root 5 = 16.360730575715 + Root 6 = 16.360730576020 + Root 7 = 16.633827509989 + Root 8 = 16.633827511376 + Root 9 = 18.209829069426 + Root 10 = 18.517887809892 + Norms of the Right Residuals + Root I= 1 Norm= 5.89D-06 Max= 8.24D-07 + Root I= 2 Norm= 1.72D-06 Max= 3.26D-07 + Root I= 3 Norm= 3.96D-07 Max= 6.82D-08 + Root I= 4 Norm= 2.01D-06 Max= 3.37D-07 + Root I= 5 Norm= 1.54D-07 Max= 2.51D-08 + Root I= 6 Norm= 1.70D-07 Max= 3.39D-08 + Root I= 7 Norm= 1.82D-07 Max= 3.20D-08 + Root I= 8 Norm= 1.61D-07 Max= 2.62D-08 + Root I= 9 Norm= 2.49D-06 Max= 3.41D-07 + Root I= 10 Norm= 1.22D-06 Max= 2.13D-07 + New vectors created: 3 + + Right Eigenvector. + + Vector Nr. 124 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 125 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 126 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 126, NOld= 123, NNew= 3 + Right eigenvalues (eV) at iteration 12 + Root 1 = 7.851299870197 + Root 2 = 8.544504399659 + Root 3 = 13.094473034660 + Root 4 = 13.225410781892 + Root 5 = 16.360730574816 + Root 6 = 16.360730575678 + Root 7 = 16.633827511084 + Root 8 = 16.633827511553 + Root 9 = 18.209829069426 + Root 10 = 18.517887809892 + Norms of the Right Residuals + Root I= 1 Norm= 5.89D-06 Max= 8.24D-07 + Root I= 2 Norm= 1.72D-06 Max= 3.26D-07 + Root I= 3 Norm= 3.96D-07 Max= 6.82D-08 + Root I= 4 Norm= 2.01D-06 Max= 3.37D-07 + Root I= 5 Norm= 1.17D-07 Max= 2.00D-08 + Root I= 6 Norm= 1.34D-07 Max= 2.52D-08 + Root I= 7 Norm= 1.68D-07 Max= 2.18D-08 + Root I= 8 Norm= 1.62D-07 Max= 2.98D-08 + Root I= 9 Norm= 2.49D-06 Max= 3.41D-07 + Root I= 10 Norm= 1.22D-06 Max= 2.13D-07 + New vectors created: 2 + + Right Eigenvector. + + Vector Nr. 127 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 128 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 128, NOld= 126, NNew= 2 + Right eigenvalues (eV) at iteration 13 + Root 1 = 7.851299870197 + Root 2 = 8.544504399659 + Root 3 = 13.094473034661 + Root 4 = 13.225410781892 + Root 5 = 16.360730574816 + Root 6 = 16.360730575678 + Root 7 = 16.633827511703 + Root 8 = 16.633827511971 + Root 9 = 18.209829069426 + Root 10 = 18.517887809892 + Norms of the Right Residuals + Root I= 1 Norm= 5.89D-06 Max= 8.24D-07 + Root I= 2 Norm= 1.72D-06 Max= 3.26D-07 + Root I= 3 Norm= 3.96D-07 Max= 6.82D-08 + Root I= 4 Norm= 2.01D-06 Max= 3.37D-07 + Root I= 5 Norm= 1.17D-07 Max= 2.00D-08 + Root I= 6 Norm= 1.34D-07 Max= 2.52D-08 + Root I= 7 Norm= 2.06D-07 Max= 3.19D-08 + Root I= 8 Norm= 2.02D-07 Max= 3.48D-08 + Root I= 9 Norm= 2.49D-06 Max= 3.41D-07 + Root I= 10 Norm= 1.22D-06 Max= 2.13D-07 + New vectors created: 2 + + Right Eigenvector. + + Vector Nr. 129 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 130 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 130, NOld= 128, NNew= 2 + Right eigenvalues (eV) at iteration 14 + Root 1 = 7.851299870197 + Root 2 = 8.544504399659 + Root 3 = 13.094473034660 + Root 4 = 13.225410781893 + Root 5 = 16.360730574816 + Root 6 = 16.360730575678 + Root 7 = 16.633827512135 + Root 8 = 16.633827512135 + Root 9 = 18.209829069426 + Root 10 = 18.517887809892 + Norms of the Right Residuals + Root I= 1 Norm= 5.89D-06 Max= 8.24D-07 + Root I= 2 Norm= 1.72D-06 Max= 3.26D-07 + Root I= 3 Norm= 3.96D-07 Max= 6.82D-08 + Root I= 4 Norm= 2.01D-06 Max= 3.37D-07 + Root I= 5 Norm= 1.17D-07 Max= 2.00D-08 + Root I= 6 Norm= 1.34D-07 Max= 2.52D-08 + Root I= 7 Norm= 1.82D-07 Max= 2.98D-08 + Root I= 8 Norm= 1.40D-07 Max= 2.86D-08 + Root I= 9 Norm= 2.49D-06 Max= 3.41D-07 + Root I= 10 Norm= 1.22D-06 Max= 2.13D-07 + New vectors created: 1 + + Right Eigenvector. + + Vector Nr. 131 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 131, NOld= 130, NNew= 1 + Right eigenvalues (eV) at iteration 15 + Root 1 = 7.851299870197 + Root 2 = 8.544504399659 + Root 3 = 13.094473034660 + Root 4 = 13.225410781893 + Root 5 = 16.360730574816 + Root 6 = 16.360730575678 + Root 7 = 16.633827512333 + Root 8 = 16.633827513236 + Root 9 = 18.209829069426 + Root 10 = 18.517887809892 + Norms of the Right Residuals + Root I= 1 Norm= 5.89D-06 Max= 8.24D-07 + Root I= 2 Norm= 1.72D-06 Max= 3.26D-07 + Root I= 3 Norm= 3.96D-07 Max= 6.82D-08 + Root I= 4 Norm= 2.01D-06 Max= 3.37D-07 + Root I= 5 Norm= 1.17D-07 Max= 2.00D-08 + Root I= 6 Norm= 1.34D-07 Max= 2.52D-08 + Root I= 7 Norm= 1.45D-07 Max= 2.50D-08 + Root I= 8 Norm= 1.36D-07 Max= 2.12D-08 + Root I= 9 Norm= 2.49D-06 Max= 3.41D-07 + Root I= 10 Norm= 1.22D-06 Max= 2.13D-07 + New vectors created: 1 + + Right Eigenvector. + + Vector Nr. 132 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 132, NOld= 131, NNew= 1 + Right eigenvalues (eV) at iteration 16 + Root 1 = 7.851299870198 + Root 2 = 8.544504399659 + Root 3 = 13.094473034660 + Root 4 = 13.225410781892 + Root 5 = 16.360730574816 + Root 6 = 16.360730575678 + Root 7 = 16.633827512481 + Root 8 = 16.633827512903 + Root 9 = 18.209829069426 + Root 10 = 18.517887809892 + Norms of the Right Residuals + Root I= 1 Norm= 5.89D-06 Max= 8.24D-07 + Root I= 2 Norm= 1.72D-06 Max= 3.26D-07 + Root I= 3 Norm= 3.96D-07 Max= 6.82D-08 + Root I= 4 Norm= 2.01D-06 Max= 3.37D-07 + Root I= 5 Norm= 1.17D-07 Max= 2.00D-08 + Root I= 6 Norm= 1.34D-07 Max= 2.52D-08 + Root I= 7 Norm= 2.03D-07 Max= 3.47D-08 + Root I= 8 Norm= 1.92D-07 Max= 3.04D-08 + Root I= 9 Norm= 2.49D-06 Max= 3.41D-07 + Root I= 10 Norm= 1.22D-06 Max= 2.13D-07 + New vectors created: 2 + + Right Eigenvector. + + Vector Nr. 133 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 134 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 134, NOld= 132, NNew= 2 + Right eigenvalues (eV) at iteration 17 + Root 1 = 7.851299870197 + Root 2 = 8.544504399659 + Root 3 = 13.094473034660 + Root 4 = 13.225410781892 + Root 5 = 16.360730574816 + Root 6 = 16.360730575678 + Root 7 = 16.633827512444 + Root 8 = 16.633827513239 + Root 9 = 18.209829069426 + Root 10 = 18.517887809892 + Norms of the Right Residuals + Root I= 1 Norm= 5.89D-06 Max= 8.24D-07 + Root I= 2 Norm= 1.72D-06 Max= 3.26D-07 + Root I= 3 Norm= 3.96D-07 Max= 6.82D-08 + Root I= 4 Norm= 2.01D-06 Max= 3.37D-07 + Root I= 5 Norm= 1.17D-07 Max= 2.00D-08 + Root I= 6 Norm= 1.34D-07 Max= 2.52D-08 + Root I= 7 Norm= 1.10D-07 Max= 1.77D-08 + Root I= 8 Norm= 1.12D-07 Max= 1.94D-08 + Root I= 9 Norm= 2.49D-06 Max= 3.41D-07 + Root I= 10 Norm= 1.22D-06 Max= 2.13D-07 + New vectors created: 0 + Final Eigenvalues for Irrep 1: + Root Hartree eV nm + 1 0.288529973722 7.851299870197 157.915491182077 + 2 0.314004772542 8.544504399659 145.104012758127 + 3 0.481213050457 13.094473034660 94.684365849485 + 4 0.486024924337 13.225410781892 93.746946379732 + 5 0.601245811632 16.360730574816 75.781571596104 + 6 0.601245811663 16.360730575678 75.781571592113 + 7 0.611281939858 16.633827512444 74.537377190693 + 8 0.611281939887 16.633827513239 74.537377187131 + 9 0.669198933902 18.209829069426 68.086409306371 + 10 0.680519884797 18.517887809892 66.953741601011 + + ============================================== + + EOM-CCSD transition properties + + ============================================== + + Excitation energies and oscillator strengths: + + ---------------------------------------------- + Excited State 1: Singlet-A 7.8513 eV 157.92 nm f=? + Right Eigenvector + Alpha Singles Amplitudes + I SymI A SymA Value + 1 1 2 1 -0.673924 + Beta Singles Amplitudes + I SymI A SymA Value + 1 1 2 1 -0.673924 + Alpha-Beta Doubles Amplitudes + I SymI J SymJ A SymA B SymB Value + 1 1 1 1 2 1 7 1 0.163658 + 1 1 1 1 7 1 2 1 0.163658 + + ---------------------------------------------- + Excited State 2: Singlet-A 8.5445 eV 145.10 nm f=? + Right Eigenvector + Alpha Singles Amplitudes + I SymI A SymA Value + 1 1 3 1 0.170586 + 1 1 7 1 0.148804 + Beta Singles Amplitudes + I SymI A SymA Value + 1 1 3 1 0.170586 + 1 1 7 1 0.148804 + Alpha-Beta Doubles Amplitudes + I SymI J SymJ A SymA B SymB Value + 1 1 1 1 2 1 2 1 -0.920094 + 1 1 1 1 2 1 4 1 -0.131033 + 1 1 1 1 4 1 2 1 -0.131033 + + ---------------------------------------------- + Excited State 3: Singlet-A 13.0945 eV 94.68 nm f=? + Right Eigenvector + Alpha Singles Amplitudes + I SymI A SymA Value + 1 1 4 1 0.546284 + Beta Singles Amplitudes + I SymI A SymA Value + 1 1 4 1 0.546284 + Alpha-Beta Doubles Amplitudes + I SymI J SymJ A SymA B SymB Value + 1 1 1 1 2 1 3 1 -0.428941 + 1 1 1 1 3 1 2 1 -0.428941 + + ---------------------------------------------- + Excited State 4: Singlet-A 13.2254 eV 93.75 nm f=? + Right Eigenvector + Alpha Singles Amplitudes + I SymI A SymA Value + 1 1 3 1 0.582132 + Beta Singles Amplitudes + I SymI A SymA Value + 1 1 3 1 0.582132 + Alpha-Beta Doubles Amplitudes + I SymI J SymJ A SymA B SymB Value + 1 1 1 1 2 1 2 1 0.286525 + 1 1 1 1 2 1 4 1 -0.304498 + 1 1 1 1 4 1 2 1 -0.304498 + 1 1 1 1 4 1 4 1 -0.180074 + + ---------------------------------------------- + Excited State 5: Singlet-A 16.3607 eV 75.78 nm f=? + Right Eigenvector + Alpha Singles Amplitudes + I SymI A SymA Value + 1 1 5 1 -0.376270 + 1 1 6 1 0.512469 + Beta Singles Amplitudes + I SymI A SymA Value + 1 1 5 1 -0.376270 + 1 1 6 1 0.512469 + Alpha-Beta Doubles Amplitudes + I SymI J SymJ A SymA B SymB Value + 1 1 1 1 2 1 8 1 0.272218 + 1 1 1 1 2 1 9 1 0.113485 + 1 1 1 1 8 1 2 1 0.272218 + 1 1 1 1 9 1 2 1 0.113485 + + ---------------------------------------------- + Excited State 6: Singlet-A 16.3607 eV 75.78 nm f=? + Right Eigenvector + Alpha Singles Amplitudes + I SymI A SymA Value + 1 1 5 1 -0.625479 + 1 1 6 1 -0.113925 + Beta Singles Amplitudes + I SymI A SymA Value + 1 1 5 1 -0.625479 + 1 1 6 1 -0.113925 + Alpha-Beta Doubles Amplitudes + I SymI J SymJ A SymA B SymB Value + 1 1 1 1 2 1 9 1 0.294428 + 1 1 1 1 9 1 2 1 0.294428 + + ---------------------------------------------- + Excited State 7: Singlet-A 16.6338 eV 74.54 nm f=? + Right Eigenvector + Alpha Singles Amplitudes + I SymI A SymA Value + 1 1 8 1 0.368084 + 1 1 9 1 -0.268760 + Beta Singles Amplitudes + I SymI A SymA Value + 1 1 8 1 0.368084 + 1 1 9 1 -0.268760 + Alpha-Beta Doubles Amplitudes + I SymI J SymJ A SymA B SymB Value + 1 1 1 1 2 1 5 1 0.201050 + 1 1 1 1 2 1 6 1 0.485884 + 1 1 1 1 4 1 6 1 0.103618 + 1 1 1 1 5 1 2 1 0.201050 + 1 1 1 1 6 1 2 1 0.485884 + 1 1 1 1 6 1 4 1 0.103618 + + ---------------------------------------------- + Excited State 8: Singlet-A 16.6338 eV 74.54 nm f=? + Right Eigenvector + Alpha Singles Amplitudes + I SymI A SymA Value + 1 1 8 1 -0.117860 + 1 1 9 1 -0.440257 + Beta Singles Amplitudes + I SymI A SymA Value + 1 1 8 1 -0.117860 + 1 1 9 1 -0.440257 + Alpha-Beta Doubles Amplitudes + I SymI J SymJ A SymA B SymB Value + 1 1 1 1 2 1 5 1 0.525696 + 1 1 1 1 4 1 5 1 0.112108 + 1 1 1 1 5 1 2 1 0.525696 + 1 1 1 1 5 1 4 1 0.112108 + + ---------------------------------------------- + Excited State 9: Singlet-A 18.2098 eV 68.09 nm f=? + Right Eigenvector + Alpha Singles Amplitudes + I SymI A SymA Value + 1 1 3 1 -0.105237 + 1 1 7 1 0.625790 + Beta Singles Amplitudes + I SymI A SymA Value + 1 1 3 1 -0.105237 + 1 1 7 1 0.625790 + Alpha-Beta Doubles Amplitudes + I SymI J SymJ A SymA B SymB Value + 1 1 1 1 2 1 2 1 0.218581 + 1 1 1 1 2 1 4 1 -0.178584 + 1 1 1 1 2 1 10 1 -0.164969 + 1 1 1 1 4 1 2 1 -0.178584 + 1 1 1 1 4 1 4 1 -0.117334 + 1 1 1 1 10 1 2 1 -0.164969 + + ---------------------------------------------- + Excited State 10: Singlet-A 18.5179 eV 66.95 nm f=? + Right Eigenvector + Alpha Singles Amplitudes + I SymI A SymA Value + 1 1 4 1 0.389351 + 1 1 10 1 0.141668 + Beta Singles Amplitudes + I SymI A SymA Value + 1 1 4 1 0.389351 + 1 1 10 1 0.141668 + Alpha-Beta Doubles Amplitudes + I SymI J SymJ A SymA B SymB Value + 1 1 1 1 2 1 3 1 0.445158 + 1 1 1 1 2 1 7 1 -0.304464 + 1 1 1 1 3 1 2 1 0.445158 + 1 1 1 1 3 1 4 1 0.106694 + 1 1 1 1 4 1 3 1 0.106694 + 1 1 1 1 4 1 7 1 -0.139920 + 1 1 1 1 7 1 2 1 -0.304464 + 1 1 1 1 7 1 4 1 -0.139920 + Total Energy, E(EOM-CCSD) = -0.333890900748 + SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=2 NState= 10 LETran= 350. + Discarding MO integrals. + Leave Link 913 at Fri Dec 4 12:50:29 2020, MaxMem= 33554432 cpu: 9.3 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l108.exe) + Variable Step Value + -------- ---- ----------- + 1 34 4.157397 + Leave Link 108 at Fri Dec 4 12:50:29 2020, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe) + --------------------------------------------------------------------------------------------------- + Z-MATRIX (ANGSTROMS AND DEGREES) + CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J + --------------------------------------------------------------------------------------------------- + 1 1 H + 2 2 H 1 2.200000( 1) + --------------------------------------------------------------------------------------------------- + Z-Matrix orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 0.000000 0.000000 2.200000 + --------------------------------------------------------------------- + Symmetry turned off by external request. + Stoichiometry H2 + Framework group D*H[C*(H.H)] + Deg. of freedom 1 + Full point group D*H NOp 8 + Rotational constants (GHZ): 0.0000000 207.2128514 207.2128514 + Leave Link 202 at Fri Dec 4 12:50:29 2020, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) + Standard basis: CC-pVQZ (6D, 10F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + 70 basis functions, 74 primitive gaussians, 70 cartesian basis functions + 1 alpha electrons 1 beta electrons + nuclear repulsion energy 0.2405350948 Hartrees. + IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 + IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 + NAtoms= 2 NActive= 2 NUniq= 2 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 1 integral format. + Two-electron integral symmetry is turned off. + Leave Link 301 at Fri Dec 4 12:50:30 2020, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + NBasis= 70 RedAO= T EigKep= 1.66D-03 NBF= 70 + NBsUse= 70 1.00D-06 EigRej= -1.00D+00 NBFU= 70 + Leave Link 302 at Fri Dec 4 12:50:30 2020, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l308.exe) + Leave Link 308 at Fri Dec 4 12:50:30 2020, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Fri Dec 4 12:50:31 2020, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) + Initial guess from the checkpoint file: "./Gau-33080.chk" + B after Tr= 0.000000 0.000000 0.047243 + Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. + Guess basis will be translated and rotated to current coordinates. + JPrj=2 DoOrth=T DoCkMO=T. + Generating alternative initial guess. + ExpMin= 8.99D-02 ExpMax= 8.26D+01 ExpMxC= 8.26D+01 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 + Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Harris En=-0.994177644557796 + Leave Link 401 at Fri Dec 4 12:50:31 2020, MaxMem= 33554432 cpu: 0.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe) + Closed shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + Two-electron integral symmetry not used. + Keep R1 ints in memory in canonical form, NReq=5071793. + IVT= 34094 IEndB= 34094 NGot= 33554432 MDV= 30431484 + LenX= 30431484 LenY= 30426143 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 2485 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + + Cycle 1 Pass 1 IDiag 1: + E=-0.901442977814221 + DIIS: error= 1.16D-03 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin=-0.901442977814221 IErMin= 1 ErrMin= 1.16D-03 + ErrMax= 1.16D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.83D-06 BMatP= 7.83D-06 + IDIUse=3 WtCom= 9.88D-01 WtEn= 1.16D-02 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 1.676 Goal= None Shift= 0.000 + GapD= 1.676 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. + RMSDP=6.32D-05 MaxDP=1.46D-03 OVMax= 2.82D-03 + + Cycle 2 Pass 1 IDiag 1: + E=-0.901458529022176 Delta-E= -0.000015551208 Rises=F Damp=F + DIIS: error= 1.78D-04 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin=-0.901458529022176 IErMin= 2 ErrMin= 1.78D-04 + ErrMax= 1.78D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.24D-07 BMatP= 7.83D-06 + IDIUse=3 WtCom= 9.98D-01 WtEn= 1.78D-03 + Coeff-Com: -0.158D+00 0.116D+01 + Coeff-En: 0.000D+00 0.100D+01 + Coeff: -0.157D+00 0.116D+01 + Gap= 0.309 Goal= None Shift= 0.000 + RMSDP=2.09D-05 MaxDP=4.66D-04 DE=-1.56D-05 OVMax= 7.51D-04 + + Cycle 3 Pass 1 IDiag 1: + E=-0.901459284074013 Delta-E= -0.000000755052 Rises=F Damp=F + DIIS: error= 2.14D-05 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin=-0.901459284074013 IErMin= 3 ErrMin= 2.14D-05 + ErrMax= 2.14D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.63D-09 BMatP= 2.24D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.260D-01-0.247D+00 0.122D+01 + Coeff: 0.260D-01-0.247D+00 0.122D+01 + Gap= 0.309 Goal= None Shift= 0.000 + RMSDP=4.18D-06 MaxDP=9.90D-05 DE=-7.55D-07 OVMax= 1.10D-04 + + Cycle 4 Pass 1 IDiag 1: + E=-0.901459297416993 Delta-E= -0.000000013343 Rises=F Damp=F + DIIS: error= 1.09D-06 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin=-0.901459297416993 IErMin= 4 ErrMin= 1.09D-06 + ErrMax= 1.09D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.03D-11 BMatP= 3.63D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.275D-02 0.297D-01-0.193D+00 0.117D+01 + Coeff: -0.275D-02 0.297D-01-0.193D+00 0.117D+01 + Gap= 0.309 Goal= None Shift= 0.000 + RMSDP=3.57D-07 MaxDP=8.73D-06 DE=-1.33D-08 OVMax= 6.59D-06 + + Cycle 5 Pass 1 IDiag 1: + E=-0.901459297471473 Delta-E= -0.000000000054 Rises=F Damp=F + DIIS: error= 5.01D-08 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin=-0.901459297471473 IErMin= 5 ErrMin= 5.01D-08 + ErrMax= 5.01D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.08D-14 BMatP= 2.03D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.233D-03-0.266D-02 0.182D-01-0.132D+00 0.112D+01 + Coeff: 0.233D-03-0.266D-02 0.182D-01-0.132D+00 0.112D+01 + Gap= 0.309 Goal= None Shift= 0.000 + RMSDP=1.27D-08 MaxDP=2.64D-07 DE=-5.45D-11 OVMax= 2.14D-07 + + Cycle 6 Pass 1 IDiag 1: + E=-0.901459297471543 Delta-E= 0.000000000000 Rises=F Damp=F + DIIS: error= 5.12D-09 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin=-0.901459297471543 IErMin= 6 ErrMin= 5.12D-09 + ErrMax= 5.12D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.32D-16 BMatP= 3.08D-14 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.296D-04 0.345D-03-0.240D-02 0.187D-01-0.196D+00 0.118D+01 + Coeff: -0.296D-04 0.345D-03-0.240D-02 0.187D-01-0.196D+00 0.118D+01 + Gap= 0.309 Goal= None Shift= 0.000 + RMSDP=8.73D-10 MaxDP=1.14D-08 DE=-7.04D-14 OVMax= 2.11D-08 + + SCF Done: E(RHF) = -0.901459297472 A.U. after 6 cycles + NFock= 6 Conv=0.87D-09 -V/T= 2.3730 + KE= 6.565831880372D-01 PE=-2.193896060093D+00 EE= 3.953184797706D-01 + Leave Link 502 at Fri Dec 4 12:50:32 2020, MaxMem= 33554432 cpu: 0.3 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) + Range of M.O.s used for correlation: 1 70 + NBasis= 70 NAE= 1 NBE= 1 NFC= 0 NFV= 0 + NROrb= 70 NOA= 1 NOB= 1 NVA= 69 NVB= 69 + + **** Warning!!: The largest alpha MO coefficient is 0.12431657D+02 + + Leave Link 801 at Fri Dec 4 12:50:32 2020, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l914.exe) + RHF ground state + Change in basis so generating new CIS guesses. + MDV= 33554432 DFT=F DoStab=F Mixed=F DoRPA=F DoScal=F NonHer=F + Keep R1, R2, and R3 ints in memory in canonical form, NReq=11207707. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 2485 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Making orbital integer symmetry assigments: + 40 initial guesses have been made. + Convergence on wavefunction: 0.001000000000000 + Davidson Disk Diagonalization: ConvIn= 1.00D-03 SkipCon=T Conv= 1.00D-03. + Max sub-space: 200 roots to seek: 40 dimension of matrix: 138 + Iteration 1 Dimension 40 NMult 0 NNew 40 + CISAX will form 40 AO SS matrices at one time. + NMat= 40 NSing= 40 JSym2X= 0. + New state 4 was old state 5 + New state 5 was old state 4 + New state 7 was old state 8 + New state 8 was old state 7 + Excitation Energies [eV] at current iteration: + Root 1 : 6.164216974792285 + Root 2 : 12.136616842215020 + Root 3 : 13.015879355739010 + Root 4 : 15.607717145352020 + Root 5 : 15.607717145352020 + Root 6 : 16.011287761722060 + Root 7 : 18.463115372427050 + Root 8 : 18.463115372427270 + Root 9 : 24.389615992246850 + Root 10 : 33.298980943957500 + Root 11 : 35.203272199866260 + Root 12 : 50.341758890075610 + Root 13 : 50.544896132457100 + Root 14 : 50.544896132457640 + Root 15 : 52.020729891181110 + Root 16 : 52.020729891181200 + Root 17 : 53.899755519875330 + Root 18 : 55.033722433761450 + Root 19 : 55.033722433761530 + Root 20 : 56.421424053716000 + Root 21 : 56.775951966925790 + Root 22 : 56.775951966925960 + Root 23 : 57.471151690347280 + Root 24 : 57.471151690347410 + Root 25 : 61.246326966145630 + Root 26 : 61.246326966145930 + Root 27 : 74.062032555144550 + Root 28 : 84.392012155343740 + Root 29 : 84.710543439632490 + Root 30 : 117.591319870664200 + Root 31 : 119.954301034701600 + Root 32 : 119.954301034703600 + Root 33 : 121.579377918593900 + Root 34 : 121.579377918594900 + Root 35 : 128.420217023951500 + Root 36 : 162.617180452665200 + Root 37 : 162.903166900966000 + Root 38 : 162.903166900966300 + Root 39 : 163.186331767929900 + Root 40 : 163.186331767931000 + Iteration 2 Dimension 63 NMult 40 NNew 23 + CISAX will form 23 AO SS matrices at one time. + NMat= 23 NSing= 23 JSym2X= 0. + Root 1 has converged. + Root 2 has converged. + Root 3 has converged. + Root 4 not converged, maximum delta is 0.142867956698405 + Root 5 not converged, maximum delta is 0.142867956698405 + Root 6 has converged. + Root 7 not converged, maximum delta is 0.265755963375845 + Root 8 not converged, maximum delta is 0.265755963375844 + Root 9 has converged. + Root 10 has converged. + Excitation Energies [eV] at current iteration: + Root 1 : 6.164176612891756 Change is -0.000040361900529 + Root 2 : 12.136574865246110 Change is -0.000041976968915 + Root 3 : 13.015821591217940 Change is -0.000057764521065 + Root 4 : 15.607705026303160 Change is -0.000012119048860 + Root 5 : 15.607705026303170 Change is -0.000012119048854 + Root 6 : 16.011268907891000 Change is -0.000018853831059 + Root 7 : 18.463105484174370 Change is -0.000009888252674 + Root 8 : 18.463105484174470 Change is -0.000009888252798 + Root 9 : 24.389599325043270 Change is -0.000016667203574 + Root 10 : 33.298862464735120 Change is -0.000118479222379 + Root 11 : 35.203154386608740 Change is -0.000117813257509 + Root 12 : 50.341661228529930 Change is -0.000097661545677 + Root 13 : 50.544837553143120 Change is -0.000058579313978 + Root 14 : 50.544837553143680 Change is -0.000058579313960 + Root 15 : 52.020633633418420 Change is -0.000096257762780 + Root 16 : 52.020633633418430 Change is -0.000096257762689 + Root 17 : 53.899663938680800 Change is -0.000091581194519 + Root 18 : 55.033609973515890 Change is -0.000112460245561 + Root 19 : 55.033609973515890 Change is -0.000112460245633 + Root 20 : 56.421333057154730 Change is -0.000090996561266 + Root 21 : 56.775826831635310 Change is -0.000125135290481 + Root 22 : 56.775826831635530 Change is -0.000125135290433 + Root 23 : 57.470990064257870 Change is -0.000161626089545 + Root 24 : 57.470990064258010 Change is -0.000161626089267 + Root 25 : 61.246165783384010 Change is -0.000161182761613 + Root 26 : 61.246165783384290 Change is -0.000161182761637 + Root 27 : 74.061834746790750 Change is -0.000197808353809 + Root 28 : 84.391364403562620 Change is -0.000647751781119 + Root 29 : 84.709910521948760 Change is -0.000632917683728 + Root 30 : 117.590884138605500 Change is -0.000435732058720 + Root 31 : 119.953852087939300 Change is -0.000448946762295 + Root 32 : 119.953852087941300 Change is -0.000448946762271 + Root 33 : 121.578920980498900 Change is -0.000456938094981 + Root 34 : 121.578920980499800 Change is -0.000456938095126 + Root 35 : 128.419765686911300 Change is -0.000451337040130 + Root 36 : 162.617169099702600 Change is -0.000011352962578 + Root 37 : 162.903165787769800 Change is -0.000001113196223 + Root 38 : 162.903165787770000 Change is -0.000001113196296 + Root 39 : 163.186329733910300 Change is -0.000002034019620 + Root 40 : 163.186329733911400 Change is -0.000002034019596 + Convergence achieved on expansion vectors. + *********************************************************************** + Excited states from singles matrix: + *********************************************************************** + + 1PDM for each excited state written to RWF 633 + Ground to excited state transition densities written to RWF 633 + Ground to excited state transition electric dipole moments (Au): + state X Y Z Dip. S. Osc. + 1 0.0000 0.0000 3.0101 9.0605 1.3683 + 2 0.0000 0.0000 0.0000 0.0000 0.0000 + 3 0.0000 0.0000 0.1761 0.0310 0.0099 + 4 -0.0738 1.5031 0.0000 2.2649 0.8660 + 5 1.5031 0.0738 0.0000 2.2649 0.8660 + 6 0.0000 0.0000 0.0000 0.0000 0.0000 + 7 0.0000 0.0000 0.0000 0.0000 0.0000 + 8 0.0000 0.0000 0.0000 0.0000 0.0000 + 9 0.0000 0.0000 0.4258 0.1813 0.1083 + 10 0.0000 0.0000 0.0000 0.0000 0.0000 + Ground to excited state transition velocity dipole moments (Au): + state X Y Z Dip. S. Osc. + 1 0.0000 0.0000 -0.2720 0.0740 0.2177 + 2 0.0000 0.0000 0.0000 0.0000 0.0000 + 3 0.0000 0.0000 0.1051 0.0111 0.0154 + 4 0.0293 -0.5964 0.0000 0.3565 0.4144 + 5 -0.5964 -0.0293 0.0000 0.3565 0.4144 + 6 0.0000 0.0000 0.0000 0.0000 0.0000 + 7 0.0000 0.0000 0.0000 0.0000 0.0000 + 8 0.0000 0.0000 0.0000 0.0000 0.0000 + 9 0.0000 0.0000 -0.3583 0.1284 0.0955 + 10 0.0000 0.0000 0.0000 0.0000 0.0000 + Ground to excited state transition magnetic dipole moments (Au): + state X Y Z + 1 0.0000 0.0000 0.0000 + 2 0.0000 0.0000 0.0000 + 3 0.0000 0.0000 0.0000 + 4 1.2397 0.0609 0.0000 + 5 0.0609 -1.2397 0.0000 + 6 0.0000 0.0000 0.0000 + 7 -0.7337 0.6695 0.0000 + 8 -0.6695 -0.7337 0.0000 + 9 0.0000 0.0000 0.0000 + 10 0.0000 0.0000 0.0000 + Ground to excited state transition velocity quadrupole moments (Au): + state XX YY ZZ XY XZ YZ + 1 0.0000 0.0000 -1.1308 0.0000 0.0000 0.0000 + 2 -0.9058 -0.9058 -0.6942 0.0000 0.0000 0.0000 + 3 0.0000 0.0000 0.4372 0.0000 0.0000 0.0000 + 4 0.0000 0.0000 0.0000 0.0000 0.0609 -1.2397 + 5 0.0000 0.0000 0.0000 0.0000 -1.2397 -0.0609 + 6 -0.1179 -0.1179 2.3297 0.0000 0.0000 0.0000 + 7 0.0000 0.0000 0.0000 0.0000 1.0049 1.1013 + 8 0.0000 0.0000 0.0000 0.0000 -1.1013 1.0049 + 9 0.0000 0.0000 -1.4897 0.0000 0.0000 0.0000 + 10 0.0377 0.0377 0.4900 0.0000 0.0000 0.0000 + <0|del|b> * + <0|del|b> * + Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss) + state XX YY ZZ R(velocity) E-M Angle + 1 0.0000 0.0000 0.0000 0.0000 90.00 + 2 0.0000 0.0000 0.0000 0.0000 90.00 + 3 0.0000 0.0000 0.0000 0.0000 90.00 + 4 0.0000 0.0000 0.0000 0.0000 90.00 + 5 0.0000 0.0000 0.0000 0.0000 90.00 + 6 0.0000 0.0000 0.0000 0.0000 90.00 + 7 0.0000 0.0000 0.0000 0.0000 90.00 + 8 0.0000 0.0000 0.0000 0.0000 90.00 + 9 0.0000 0.0000 0.0000 0.0000 90.00 + 10 0.0000 0.0000 0.0000 0.0000 90.00 + 1/2[<0|r|b>* + (<0|rxdel|b>*)*] + Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss) + state XX YY ZZ R(length) + 1 0.0000 0.0000 0.0000 0.0000 + 2 0.0000 0.0000 0.0000 0.0000 + 3 0.0000 0.0000 0.0000 0.0000 + 4 64.6945 -64.7073 0.0000 -0.0043 + 5 -64.7073 64.6945 0.0000 -0.0043 + 6 0.0000 0.0000 0.0000 0.0000 + 7 0.0000 0.0000 0.0000 0.0000 + 8 0.0000 0.0000 0.0000 0.0000 + 9 0.0000 0.0000 0.0000 0.0000 + 10 0.0000 0.0000 0.0000 0.0000 + 1/2[<0|del|b>* + (<0|r|b>*)*] (Au) + state X Y Z Dip. S. Osc.(frdel) + 1 0.0000 0.0000 -0.8187 0.8187 0.5458 + 2 0.0000 0.0000 0.0000 0.0000 0.0000 + 3 0.0000 0.0000 0.0185 -0.0185 -0.0123 + 4 -0.0022 -0.8964 0.0000 0.8986 0.5991 + 5 -0.8964 -0.0022 0.0000 0.8986 0.5991 + 6 0.0000 0.0000 0.0000 0.0000 0.0000 + 7 0.0000 0.0000 0.0000 0.0000 0.0000 + 8 0.0000 0.0000 0.0000 0.0000 0.0000 + 9 0.0000 0.0000 -0.1526 0.1526 0.1017 + 10 0.0000 0.0000 0.0000 0.0000 0.0000 + + Excitation energies and oscillator strengths: + + Excited state symmetry could not be determined. + Excited State 1: Singlet-?Sym 6.1642 eV 201.14 nm f=1.3683 =0.000 + 1 -> 2 0.70056 + + Excited state symmetry could not be determined. + Excited State 2: Singlet-?Sym 12.1366 eV 102.16 nm f=0.0000 =0.000 + 1 -> 3 0.70655 + + Excited state symmetry could not be determined. + Excited State 3: Singlet-?Sym 13.0158 eV 95.26 nm f=0.0099 =0.000 + 1 -> 4 0.70048 + + Excited state symmetry could not be determined. + Excited State 4: Singlet-?Sym 15.6077 eV 79.44 nm f=0.8660 =0.000 + 1 -> 5 -0.26075 + 1 -> 6 0.65723 + + Excited state symmetry could not be determined. + Excited State 5: Singlet-?Sym 15.6077 eV 79.44 nm f=0.8660 =0.000 + 1 -> 5 0.65723 + 1 -> 6 0.26075 + + Excited state symmetry could not be determined. + Excited State 6: Singlet-?Sym 16.0113 eV 77.44 nm f=0.0000 =0.000 + 1 -> 7 0.70620 + + Excited state symmetry could not be determined. + Excited State 7: Singlet-?Sym 18.4631 eV 67.15 nm f=0.0000 =0.000 + 1 -> 8 0.51189 + 1 -> 9 0.48765 + + Excited state symmetry could not be determined. + Excited State 8: Singlet-?Sym 18.4631 eV 67.15 nm f=0.0000 =0.000 + 1 -> 8 0.48765 + 1 -> 9 -0.51189 + + Excited state symmetry could not be determined. + Excited State 9: Singlet-?Sym 24.3896 eV 50.83 nm f=0.1083 =0.000 + 1 -> 10 0.70560 + + Excited state symmetry could not be determined. + Excited State 10: Singlet-?Sym 33.2989 eV 37.23 nm f=0.0000 =0.000 + 1 -> 11 0.70644 + This state for optimization and/or second-order correction. + Total Energy, E(CIS) = 0.322251434605 + Copying the excited state density for this state as the 1-particle RhoCI density. + SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 10 LETran= 190. + Leave Link 914 at Fri Dec 4 12:50:35 2020, MaxMem= 33554432 cpu: 0.6 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) + Windowed orbitals will be sorted by symmetry type. + Range of M.O.s used for correlation: 1 70 + NBasis= 70 NAE= 1 NBE= 1 NFC= 0 NFV= 0 + NROrb= 70 NOA= 1 NOB= 1 NVA= 69 NVB= 69 + + **** Warning!!: The largest alpha MO coefficient is 0.12431657D+02 + + Leave Link 801 at Fri Dec 4 12:50:35 2020, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe) + Closed-shell transformation, MDV= 33554432 ITran=4 ISComp=1. + Semi-Direct transformation. + ModeAB= 2 MOrb= 1 LenV= 33275949 + LASXX= 166635 LTotXX= 166635 LenRXX= 166635 + LTotAB= 173881 MaxLAS= 173950 LenRXY= 173950 + NonZer= 333270 LenScr= 917504 LnRSAI= 0 + LnScr1= 0 LExtra= 0 Total= 1258089 + MaxDsk= -1 SrtSym= F ITran= 4 + DoSDTr: NPSUse= 1 + JobTyp=0 Pass 1: I= 1 to 1. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Complete sort for second half transformation. + Second half transformation complete. + Spin components of T(2) and E(2): + alpha-alpha T2 = 0.0000000000D+00 E2= 0.0000000000D+00 + alpha-beta T2 = 0.7205462729D-01 E2= -0.5975205138D-01 + beta-beta T2 = 0.0000000000D+00 E2= 0.0000000000D+00 + ANorm= 0.1035400709D+01 + E2 = -0.5975205138D-01 EUMP2 = -0.96121134884815D+00 + Leave Link 804 at Fri Dec 4 12:50:35 2020, MaxMem= 33554432 cpu: 0.3 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe) + CIDS: MDV= 33554432. + IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0 + Using DD3R+UMP44R for 1st iteration, S=T. + Using DD4RQ for 2nd and later iterations. + Keep R2 and R3 ints in memory in canonical form, NReq=8119048. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 2485 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Coupled Cluster theory with single and double substitutions + =========================================================== + Iterations= 50 Convergence= 0.100D-07 + Iteration Nr. 1 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + MP4(R+Q)= 0.43054118D-02 + Maximum subspace dimension= 5 + Norm of the A-vectors is 1.4401260D-01 conv= 1.00D-06. + RLE energy= -0.0872824093 + E3= -0.23257026D-01 EUMP3= -0.98446837512D+00 + E4(DQ)= -0.13135755D-01 UMP4(DQ)= -0.99760413024D+00 + E4(SDQ)= -0.16139699D-01 UMP4(SDQ)= -0.10006080746D+01 + VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: + DE(Corr)= -0.78599134E-01 E(Corr)= -0.98005843165 + NORM(A)= 0.11018951D+01 + Iteration Nr. 2 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Norm of the A-vectors is 7.4728879D-02 conv= 1.00D-06. + RLE energy= -0.1157228645 + DE(Corr)= -0.99079206E-01 E(CORR)= -1.0005385031 Delta=-2.05D-02 + NORM(A)= 0.11920855D+01 + Iteration Nr. 3 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Norm of the A-vectors is 1.7973717D-02 conv= 1.00D-06. + RLE energy= -0.1088596743 + DE(Corr)= -0.11220474 E(CORR)= -1.0136640412 Delta=-1.31D-02 + NORM(A)= 0.11710324D+01 + Iteration Nr. 4 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Norm of the A-vectors is 7.4718075D-03 conv= 1.00D-06. + RLE energy= -0.1116689204 + DE(Corr)= -0.11005918 E(CORR)= -1.0115184725 Delta= 2.15D-03 + NORM(A)= 0.11810619D+01 + Iteration Nr. 5 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Norm of the A-vectors is 2.0078213D-03 conv= 1.00D-06. + RLE energy= -0.1110323173 + DE(Corr)= -0.11137059 E(CORR)= -1.0128298877 Delta=-1.31D-03 + NORM(A)= 0.11787133D+01 + Iteration Nr. 6 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Norm of the A-vectors is 2.1487155D-04 conv= 1.00D-06. + RLE energy= -0.1110888293 + DE(Corr)= -0.11106281 E(CORR)= -1.0125221072 Delta= 3.08D-04 + NORM(A)= 0.11789259D+01 + Iteration Nr. 7 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Norm of the A-vectors is 2.8166198D-05 conv= 1.00D-06. + RLE energy= -0.1110971577 + DE(Corr)= -0.11109371 E(CORR)= -1.0125530084 Delta=-3.09D-05 + NORM(A)= 0.11789521D+01 + Iteration Nr. 8 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Norm of the A-vectors is 4.0775810D-06 conv= 1.00D-06. + RLE energy= -0.1110968877 + DE(Corr)= -0.11109705 E(CORR)= -1.0125563471 Delta=-3.34D-06 + NORM(A)= 0.11789507D+01 + Iteration Nr. 9 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Norm of the A-vectors is 9.4261016D-07 conv= 1.00D-06. + RLE energy= -0.1110970641 + DE(Corr)= -0.11109699 E(CORR)= -1.0125562828 Delta= 6.42D-08 + NORM(A)= 0.11789512D+01 + Iteration Nr. 10 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Norm of the A-vectors is 1.5106993D-07 conv= 1.00D-06. + RLE energy= -0.1110970867 + DE(Corr)= -0.11109707 E(CORR)= -1.0125563669 Delta=-8.41D-08 + NORM(A)= 0.11789513D+01 + Iteration Nr. 11 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Norm of the A-vectors is 2.8704412D-08 conv= 1.00D-06. + RLE energy= -0.1110970812 + DE(Corr)= -0.11109708 E(CORR)= -1.0125563815 Delta=-1.46D-08 + NORM(A)= 0.11789513D+01 + Iteration Nr. 12 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Norm of the A-vectors is 8.8988750D-09 conv= 1.00D-06. + RLE energy= -0.1110970846 + DE(Corr)= -0.11109708 E(CORR)= -1.0125563801 Delta= 1.39D-09 + NORM(A)= 0.11789513D+01 + CI/CC converged in 12 iterations to DelEn= 1.39D-09 Conv= 1.00D-08 ErrA1= 8.90D-09 Conv= 1.00D-06 + Dominant configurations: + *********************** + Spin Case I J A B Value + ABAB 1 1 2 2 -0.566500D+00 + ABAB 1 1 2 4 -0.141889D+00 + ABAB 1 1 4 2 -0.141889D+00 + Largest amplitude= 5.67D-01 + + Z-AMPLITUDE ITERATIONS + + + ====================================== + + EOM-CCSD + + ====================================== + + Processing Closed Shell Singlets + + ***************************************************** + Starting Irrep 1 + Dimension of the space: + Singles AA= 69, Singles BB= 69, Doubles AA= 0, + Doubles AB= 4761, Doubles BB= 0, Total= 4830 + EnOnly = T DoTwo = F, DoSame = F, DoRgt = T, DoLft = F, DoTrip = F, + MSek = 10, InMSek = 10, MConv = 10, MaxMI = 200, Conv = 1.00D-05 + + Right Eigenvector. + + Vector Nr. 1 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 2 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 3 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 4 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 5 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 6 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 7 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 8 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 9 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 10 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 10, NOld= 0, NNew= 10 + Right eigenvalues (eV) at iteration 1 + Root 1 = 9.349000451856 + Root 2 = 14.944130568086 + Root 3 = 16.144827748508 + Root 4 = 18.468695722767 + Root 5 = 18.468695722767 + Root 6 = 18.936134136686 + Root 7 = 21.398420533985 + Root 8 = 21.398420533985 + Root 9 = 27.368112502288 + Root 10 = 36.368219783819 + Right complex eigenvalues found among the MSek states: 4 + Norms of the Right Residuals + Root I= 1 Norm= 4.49D-01 Max= 1.19D-01 + Root I= 2 Norm= 3.66D-01 Max= 1.16D-01 + Root I= 3 Norm= 4.62D-01 Max= 1.20D-01 + Root I= 4 Norm= 3.34D-01 Max= 1.33D-01 + Root I= 5 Norm= 3.34D-01 Max= 1.41D-01 + Root I= 6 Norm= 3.88D-01 Max= 1.48D-01 + Root I= 7 Norm= 3.87D-01 Max= 1.58D-01 + Root I= 8 Norm= 3.87D-01 Max= 1.24D-01 + Root I= 9 Norm= 3.79D-01 Max= 1.37D-01 + Root I= 10 Norm= 5.49D-01 Max= 1.55D-01 + Root I= 11 Norm= 7.80D-01 Max= 5.45D-01 + Root I= 12 Norm= 7.80D-01 Max= 6.73D-01 + Root I= 13 Norm= 9.34D-01 Max= 8.30D-01 + Root I= 14 Norm= 9.34D-01 Max= 8.05D-01 + New vectors created: 14 + + Right Eigenvector. + + Vector Nr. 11 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 12 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 13 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 14 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 15 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 16 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 17 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 18 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 19 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 20 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 21 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 22 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 23 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 24 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 24, NOld= 10, NNew= 14 + Renormalizing I= 5 Err= 1.51D-06 + Renormalizing I= 6 Err= 1.51D-06 + Right eigenvalues (eV) at iteration 2 + Root 1 = 7.947736996264 + Root 2 = 9.258265294226 + Root 3 = 13.616388442959 + Root 4 = 14.162133926305 + Root 5 = 16.556137877037 + Root 6 = 16.556137877037 + Root 7 = 16.911010405882 + Root 8 = 16.911010405882 + Root 9 = 18.671969125663 + Root 10 = 20.904540380026 + Right complex eigenvalues found among the MSek states: 4 + Norms of the Right Residuals + Root I= 1 Norm= 1.63D-01 Max= 2.46D-02 + Root I= 2 Norm= 2.64D-01 Max= 4.03D-02 + Root I= 3 Norm= 2.35D-01 Max= 5.49D-02 + Root I= 4 Norm= 2.83D-01 Max= 7.12D-02 + Root I= 5 Norm= 1.09D-01 Max= 4.23D-02 + Root I= 6 Norm= 1.09D-01 Max= 5.20D-02 + Root I= 7 Norm= 1.29D-01 Max= 5.72D-02 + Root I= 8 Norm= 1.29D-01 Max= 5.85D-02 + Root I= 9 Norm= 2.70D-01 Max= 7.43D-02 + Root I= 10 Norm= 2.90D-01 Max= 7.55D-02 + Root I= 11 Norm= 6.67D-01 Max= 5.33D-01 + Root I= 12 Norm= 6.67D-01 Max= 5.38D-01 + Root I= 13 Norm= 6.79D-01 Max= 3.89D-01 + Root I= 14 Norm= 6.79D-01 Max= 3.40D-01 + New vectors created: 14 + + Right Eigenvector. + + Vector Nr. 25 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 26 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 27 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 28 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 29 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 30 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 31 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 32 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 33 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 34 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 35 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 36 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 37 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 38 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 38, NOld= 24, NNew= 14 + Right eigenvalues (eV) at iteration 3 + Root 1 = 7.858386239618 + Root 2 = 8.500106008649 + Root 3 = 13.086831889679 + Root 4 = 13.313225037343 + Root 5 = 16.375081946111 + Root 6 = 16.375081946111 + Root 7 = 16.581519201359 + Root 8 = 16.581519201359 + Root 9 = 18.150686566517 + Root 10 = 19.026538234395 + Right complex eigenvalues found among the MSek states: 4 + Norms of the Right Residuals + Root I= 1 Norm= 3.00D-02 Max= 4.24D-03 + Root I= 2 Norm= 5.28D-02 Max= 9.29D-03 + Root I= 3 Norm= 7.77D-02 Max= 1.48D-02 + Root I= 4 Norm= 1.05D-01 Max= 1.92D-02 + Root I= 5 Norm= 2.90D-02 Max= 7.98D-03 + Root I= 6 Norm= 2.90D-02 Max= 7.81D-03 + Root I= 7 Norm= 3.65D-02 Max= 1.08D-02 + Root I= 8 Norm= 3.65D-02 Max= 1.03D-02 + Root I= 9 Norm= 8.05D-02 Max= 1.95D-02 + Root I= 10 Norm= 2.08D-01 Max= 5.01D-02 + Root I= 11 Norm= 6.15D-01 Max= 4.98D-01 + Root I= 12 Norm= 6.15D-01 Max= 4.99D-01 + Root I= 13 Norm= 6.94D-01 Max= 3.99D-01 + Root I= 14 Norm= 6.94D-01 Max= 3.12D-01 + New vectors created: 14 + + Right Eigenvector. + + Vector Nr. 39 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 40 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 41 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 42 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 43 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 44 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 45 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 46 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 47 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 48 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 49 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 50 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 51 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 52 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 52, NOld= 38, NNew= 14 + Right eigenvalues (eV) at iteration 4 + Root 1 = 7.858086437626 + Root 2 = 8.468309641016 + Root 3 = 13.054117529623 + Root 4 = 13.220191997541 + Root 5 = 16.365309613881 + Root 6 = 16.365309613881 + Root 7 = 16.562508911251 + Root 8 = 16.562508911251 + Root 9 = 18.087573862915 + Root 10 = 18.492353223857 + Right complex eigenvalues found among the MSek states: 4 + Norms of the Right Residuals + Root I= 1 Norm= 3.78D-03 Max= 7.46D-04 + Root I= 2 Norm= 9.82D-03 Max= 2.64D-03 + Root I= 3 Norm= 1.73D-02 Max= 2.34D-03 + Root I= 4 Norm= 2.40D-02 Max= 4.19D-03 + Root I= 5 Norm= 5.89D-03 Max= 1.39D-03 + Root I= 6 Norm= 5.89D-03 Max= 1.39D-03 + Root I= 7 Norm= 6.80D-03 Max= 1.64D-03 + Root I= 8 Norm= 6.80D-03 Max= 1.68D-03 + Root I= 9 Norm= 2.72D-02 Max= 5.66D-03 + Root I= 10 Norm= 5.87D-02 Max= 1.03D-02 + Root I= 11 Norm= 6.13D-01 Max= 4.85D-01 + Root I= 12 Norm= 6.13D-01 Max= 4.84D-01 + Root I= 13 Norm= 6.27D-01 Max= 3.48D-01 + Root I= 14 Norm= 6.27D-01 Max= 3.51D-01 + New vectors created: 14 + + Right Eigenvector. + + Vector Nr. 53 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 54 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 55 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 56 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 57 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 58 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 59 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 60 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 61 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 62 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 63 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 64 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 65 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 66 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 66, NOld= 52, NNew= 14 + Right eigenvalues (eV) at iteration 5 + Root 1 = 7.858131180335 + Root 2 = 8.465900377468 + Root 3 = 13.047784587118 + Root 4 = 13.213630558211 + Root 5 = 16.361823611161 + Root 6 = 16.361823611161 + Root 7 = 16.558793458263 + Root 8 = 16.558793458263 + Root 9 = 18.077708686497 + Root 10 = 18.471280178057 + Right complex eigenvalues found among the MSek states: 4 + Norms of the Right Residuals + Root I= 1 Norm= 5.55D-04 Max= 7.65D-05 + Root I= 2 Norm= 1.51D-03 Max= 4.92D-04 + Root I= 3 Norm= 3.03D-03 Max= 5.87D-04 + Root I= 4 Norm= 3.84D-03 Max= 8.69D-04 + Root I= 5 Norm= 1.13D-03 Max= 2.58D-04 + Root I= 6 Norm= 1.13D-03 Max= 2.68D-04 + Root I= 7 Norm= 1.37D-03 Max= 2.68D-04 + Root I= 8 Norm= 1.37D-03 Max= 2.80D-04 + Root I= 9 Norm= 6.16D-03 Max= 1.52D-03 + Root I= 10 Norm= 1.42D-02 Max= 2.82D-03 + Root I= 11 Norm= 6.29D-01 Max= 5.03D-01 + Root I= 12 Norm= 6.29D-01 Max= 5.05D-01 + Root I= 13 Norm= 6.36D-01 Max= 3.70D-01 + Root I= 14 Norm= 6.36D-01 Max= 3.45D-01 + New vectors created: 14 + + Right Eigenvector. + + Vector Nr. 67 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 68 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 69 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 70 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 71 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 72 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 73 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 74 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 75 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 76 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 77 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 78 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 79 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 80 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 80, NOld= 66, NNew= 14 + Right eigenvalues (eV) at iteration 6 + Root 1 = 7.858130735520 + Root 2 = 8.465926890379 + Root 3 = 13.046657680109 + Root 4 = 13.212363381755 + Root 5 = 16.361454991594 + Root 6 = 16.361454991594 + Root 7 = 16.558418726102 + Root 8 = 16.558418726102 + Root 9 = 18.075754402270 + Root 10 = 18.472016470982 + Right complex eigenvalues found among the MSek states: 2 + Norms of the Right Residuals + Root I= 1 Norm= 6.63D-05 Max= 1.01D-05 + Root I= 2 Norm= 2.01D-04 Max= 5.03D-05 + Root I= 3 Norm= 4.84D-04 Max= 1.05D-04 + Root I= 4 Norm= 8.09D-04 Max= 2.02D-04 + Root I= 5 Norm= 1.56D-04 Max= 2.17D-05 + Root I= 6 Norm= 1.56D-04 Max= 2.27D-05 + Root I= 7 Norm= 2.12D-04 Max= 3.47D-05 + Root I= 8 Norm= 2.12D-04 Max= 3.73D-05 + Root I= 9 Norm= 1.36D-03 Max= 2.80D-04 + Root I= 10 Norm= 3.07D-03 Max= 6.71D-04 + Root I= 11 Norm= 6.59D-01 Max= 5.16D-01 + Root I= 12 Norm= 6.59D-01 Max= 5.18D-01 + New vectors created: 12 + + Right Eigenvector. + + Vector Nr. 81 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 82 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 83 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 84 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 85 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 86 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 87 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 88 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 89 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 90 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 91 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 92 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 92, NOld= 80, NNew= 12 + Right eigenvalues (eV) at iteration 7 + Root 1 = 7.858129813971 + Root 2 = 8.465941406245 + Root 3 = 13.046600681742 + Root 4 = 13.212235298691 + Root 5 = 16.361462820097 + Root 6 = 16.361462820097 + Root 7 = 16.558450340829 + Root 8 = 16.558450340829 + Root 9 = 18.075513148648 + Root 10 = 18.471638910894 + Right complex eigenvalues found among the MSek states: 2 + Norms of the Right Residuals + Root I= 1 Norm= 5.93D-06 Max= 7.54D-07 + Root I= 2 Norm= 3.03D-05 Max= 4.83D-06 + Root I= 3 Norm= 8.35D-05 Max= 1.30D-05 + Root I= 4 Norm= 1.36D-04 Max= 2.55D-05 + Root I= 5 Norm= 1.27D-05 Max= 1.98D-06 + Root I= 6 Norm= 1.27D-05 Max= 1.89D-06 + Root I= 7 Norm= 2.18D-05 Max= 4.00D-06 + Root I= 8 Norm= 2.18D-05 Max= 4.21D-06 + Root I= 9 Norm= 2.91D-04 Max= 5.16D-05 + Root I= 10 Norm= 6.93D-04 Max= 9.74D-05 + Root I= 11 Norm= 6.16D-01 Max= 3.95D-01 + Root I= 12 Norm= 6.16D-01 Max= 3.56D-01 + New vectors created: 11 + + Right Eigenvector. + + Vector Nr. 93 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 94 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 95 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 96 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 97 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 98 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 99 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 100 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 101 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 102 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 103 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 103, NOld= 92, NNew= 11 + Right eigenvalues (eV) at iteration 8 + Root 1 = 7.858129828178 + Root 2 = 8.465948167494 + Root 3 = 13.046605597873 + Root 4 = 13.212216296256 + Root 5 = 16.361463039206 + Root 6 = 16.361463039206 + Root 7 = 16.558451018155 + Root 8 = 16.558451018155 + Root 9 = 18.075494831297 + Root 10 = 18.471547712462 + Right complex eigenvalues found among the MSek states: 2 + Norms of the Right Residuals + Root I= 1 Norm= 5.94D-06 Max= 8.24D-07 + Root I= 2 Norm= 4.43D-06 Max= 8.28D-07 + Root I= 3 Norm= 9.30D-06 Max= 1.48D-06 + Root I= 4 Norm= 2.34D-05 Max= 4.64D-06 + Root I= 5 Norm= 1.52D-06 Max= 2.63D-07 + Root I= 6 Norm= 1.52D-06 Max= 2.61D-07 + Root I= 7 Norm= 3.13D-06 Max= 4.41D-07 + Root I= 8 Norm= 3.13D-06 Max= 4.13D-07 + Root I= 9 Norm= 6.39D-05 Max= 1.44D-05 + Root I= 10 Norm= 8.99D-05 Max= 1.49D-05 + Root I= 11 Norm= 6.14D-01 Max= 4.44D-01 + Root I= 12 Norm= 6.14D-01 Max= 4.29D-01 + New vectors created: 11 + + Right Eigenvector. + + Vector Nr. 104 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 105 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 106 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 107 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 108 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 109 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 110 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 111 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 112 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 113 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 114 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 114, NOld= 103, NNew= 11 + Right eigenvalues (eV) at iteration 9 + Root 1 = 7.858129813381 + Root 2 = 8.465948401415 + Root 3 = 13.046606060626 + Root 4 = 13.212216826299 + Root 5 = 16.361463040841 + Root 6 = 16.361463040841 + Root 7 = 16.558451448887 + Root 8 = 16.558451448887 + Root 9 = 18.075495427528 + Root 10 = 18.471544568411 + Norms of the Right Residuals + Root I= 1 Norm= 5.90D-06 Max= 7.51D-07 + Root I= 2 Norm= 6.28D-07 Max= 1.31D-07 + Root I= 3 Norm= 8.92D-07 Max= 1.45D-07 + Root I= 4 Norm= 2.73D-06 Max= 4.97D-07 + Root I= 5 Norm= 4.22D-07 Max= 6.65D-08 + Root I= 6 Norm= 4.01D-07 Max= 7.27D-08 + Root I= 7 Norm= 6.30D-07 Max= 1.35D-07 + Root I= 8 Norm= 7.39D-07 Max= 1.52D-07 + Root I= 9 Norm= 1.28D-05 Max= 2.89D-06 + Root I= 10 Norm= 9.21D-06 Max= 1.63D-06 + New vectors created: 6 + + Right Eigenvector. + + Vector Nr. 115 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 116 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 117 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 118 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 119 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 120 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 120, NOld= 114, NNew= 6 + Right eigenvalues (eV) at iteration 10 + Root 1 = 7.858129879325 + Root 2 = 8.465948323144 + Root 3 = 13.046606075151 + Root 4 = 13.212217164995 + Root 5 = 16.361463026309 + Root 6 = 16.361463026309 + Root 7 = 16.558451512245 + Root 8 = 16.558451512937 + Root 9 = 18.075495147190 + Root 10 = 18.471542737679 + Norms of the Right Residuals + Root I= 1 Norm= 5.84D-06 Max= 6.95D-07 + Root I= 2 Norm= 2.97D-07 Max= 4.77D-08 + Root I= 3 Norm= 3.38D-07 Max= 6.79D-08 + Root I= 4 Norm= 2.16D-06 Max= 3.62D-07 + Root I= 5 Norm= 1.83D-07 Max= 3.67D-08 + Root I= 6 Norm= 2.54D-07 Max= 4.58D-08 + Root I= 7 Norm= 2.37D-07 Max= 3.87D-08 + Root I= 8 Norm= 2.29D-07 Max= 3.16D-08 + Root I= 9 Norm= 2.32D-06 Max= 3.00D-07 + Root I= 10 Norm= 1.41D-06 Max= 2.12D-07 + New vectors created: 4 + + Right Eigenvector. + + Vector Nr. 121 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 122 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 123 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 124 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 124, NOld= 120, NNew= 4 + Right eigenvalues (eV) at iteration 11 + Root 1 = 7.858129879325 + Root 2 = 8.465948323144 + Root 3 = 13.046606075151 + Root 4 = 13.212217164995 + Root 5 = 16.361463023908 + Root 6 = 16.361463023908 + Root 7 = 16.558451512212 + Root 8 = 16.558451512629 + Root 9 = 18.075495147190 + Root 10 = 18.471542737679 + Norms of the Right Residuals + Root I= 1 Norm= 5.84D-06 Max= 6.95D-07 + Root I= 2 Norm= 2.97D-07 Max= 4.77D-08 + Root I= 3 Norm= 3.38D-07 Max= 6.79D-08 + Root I= 4 Norm= 2.16D-06 Max= 3.62D-07 + Root I= 5 Norm= 1.93D-07 Max= 3.09D-08 + Root I= 6 Norm= 2.04D-07 Max= 3.60D-08 + Root I= 7 Norm= 2.20D-07 Max= 3.69D-08 + Root I= 8 Norm= 2.41D-07 Max= 3.91D-08 + Root I= 9 Norm= 2.32D-06 Max= 3.00D-07 + Root I= 10 Norm= 1.41D-06 Max= 2.12D-07 + New vectors created: 4 + + Right Eigenvector. + + Vector Nr. 125 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 126 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 127 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 128 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 128, NOld= 124, NNew= 4 + Right eigenvalues (eV) at iteration 12 + Root 1 = 7.858129879325 + Root 2 = 8.465948323144 + Root 3 = 13.046606075151 + Root 4 = 13.212217164995 + Root 5 = 16.361463023156 + Root 6 = 16.361463023810 + Root 7 = 16.558451512706 + Root 8 = 16.558451512731 + Root 9 = 18.075495147190 + Root 10 = 18.471542737679 + Norms of the Right Residuals + Root I= 1 Norm= 5.84D-06 Max= 6.95D-07 + Root I= 2 Norm= 2.97D-07 Max= 4.77D-08 + Root I= 3 Norm= 3.38D-07 Max= 6.79D-08 + Root I= 4 Norm= 2.16D-06 Max= 3.62D-07 + Root I= 5 Norm= 1.41D-07 Max= 2.65D-08 + Root I= 6 Norm= 1.38D-07 Max= 2.32D-08 + Root I= 7 Norm= 6.79D-07 Max= 1.38D-07 + Root I= 8 Norm= 7.72D-07 Max= 1.57D-07 + Root I= 9 Norm= 2.32D-06 Max= 3.00D-07 + Root I= 10 Norm= 1.41D-06 Max= 2.12D-07 + New vectors created: 2 + + Right Eigenvector. + + Vector Nr. 129 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 130 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 130, NOld= 128, NNew= 2 + Right eigenvalues (eV) at iteration 13 + Root 1 = 7.858129879325 + Root 2 = 8.465948323144 + Root 3 = 13.046606075151 + Root 4 = 13.212217164995 + Root 5 = 16.361463023156 + Root 6 = 16.361463023810 + Root 7 = 16.558451512343 + Root 8 = 16.558451514052 + Root 9 = 18.075495147190 + Root 10 = 18.471542737679 + Norms of the Right Residuals + Root I= 1 Norm= 5.84D-06 Max= 6.95D-07 + Root I= 2 Norm= 2.97D-07 Max= 4.77D-08 + Root I= 3 Norm= 3.38D-07 Max= 6.79D-08 + Root I= 4 Norm= 2.16D-06 Max= 3.62D-07 + Root I= 5 Norm= 1.41D-07 Max= 2.65D-08 + Root I= 6 Norm= 1.38D-07 Max= 2.32D-08 + Root I= 7 Norm= 1.10D-07 Max= 2.16D-08 + Root I= 8 Norm= 1.91D-08 Max= 3.18D-09 + Root I= 9 Norm= 2.32D-06 Max= 3.00D-07 + Root I= 10 Norm= 1.41D-06 Max= 2.12D-07 + New vectors created: 0 + Final Eigenvalues for Irrep 1: + Root Hartree eV nm + 1 0.288780971950 7.858129879325 157.778236610987 + 2 0.311117889724 8.465948323144 146.450442182655 + 3 0.479453971986 13.046606075151 95.031755253303 + 4 0.485540067816 13.212217164995 93.840561348392 + 5 0.601272728614 16.361463023156 75.778179106922 + 6 0.601272728638 16.361463023810 75.778179103895 + 7 0.608511922703 16.558451512343 74.876680014176 + 8 0.608511922765 16.558451514052 74.876680006448 + 9 0.664262252882 18.075495147190 68.592415605984 + 10 0.678816734657 18.471542737679 67.121728435327 + + ============================================== + + EOM-CCSD transition properties + + ============================================== + + Excitation energies and oscillator strengths: + + ---------------------------------------------- + Excited State 1: Singlet-A 7.8581 eV 157.78 nm f=? + Right Eigenvector + Alpha Singles Amplitudes + I SymI A SymA Value + 1 1 2 1 -0.672115 + Beta Singles Amplitudes + I SymI A SymA Value + 1 1 2 1 -0.672115 + Alpha-Beta Doubles Amplitudes + I SymI J SymJ A SymA B SymB Value + 1 1 1 1 2 1 7 1 0.165856 + 1 1 1 1 7 1 2 1 0.165856 + + ---------------------------------------------- + Excited State 2: Singlet-A 8.4659 eV 146.45 nm f=? + Right Eigenvector + Alpha Singles Amplitudes + I SymI A SymA Value + 1 1 3 1 0.171188 + 1 1 7 1 0.146734 + Beta Singles Amplitudes + I SymI A SymA Value + 1 1 3 1 0.171188 + 1 1 7 1 0.146734 + Alpha-Beta Doubles Amplitudes + I SymI J SymJ A SymA B SymB Value + 1 1 1 1 2 1 2 1 -0.922248 + 1 1 1 1 2 1 4 1 -0.125898 + 1 1 1 1 4 1 2 1 -0.125898 + + ---------------------------------------------- + Excited State 3: Singlet-A 13.0466 eV 95.03 nm f=? + Right Eigenvector + Alpha Singles Amplitudes + I SymI A SymA Value + 1 1 4 1 -0.543466 + Beta Singles Amplitudes + I SymI A SymA Value + 1 1 4 1 -0.543466 + Alpha-Beta Doubles Amplitudes + I SymI J SymJ A SymA B SymB Value + 1 1 1 1 2 1 3 1 0.432478 + 1 1 1 1 3 1 2 1 0.432478 + + ---------------------------------------------- + Excited State 4: Singlet-A 13.2122 eV 93.84 nm f=? + Right Eigenvector + Alpha Singles Amplitudes + I SymI A SymA Value + 1 1 3 1 0.574879 + Beta Singles Amplitudes + I SymI A SymA Value + 1 1 3 1 0.574879 + Alpha-Beta Doubles Amplitudes + I SymI J SymJ A SymA B SymB Value + 1 1 1 1 2 1 2 1 0.281934 + 1 1 1 1 2 1 4 1 -0.319640 + 1 1 1 1 4 1 2 1 -0.319640 + 1 1 1 1 4 1 4 1 -0.181658 + + ---------------------------------------------- + Excited State 5: Singlet-A 16.3615 eV 75.78 nm f=? + Right Eigenvector + Alpha Singles Amplitudes + I SymI A SymA Value + 1 1 5 1 0.177578 + 1 1 6 1 -0.604538 + Beta Singles Amplitudes + I SymI A SymA Value + 1 1 5 1 0.177578 + 1 1 6 1 -0.604538 + Alpha-Beta Doubles Amplitudes + I SymI J SymJ A SymA B SymB Value + 1 1 1 1 2 1 8 1 0.306365 + 1 1 1 1 8 1 2 1 0.306365 + + ---------------------------------------------- + Excited State 6: Singlet-A 16.3615 eV 75.78 nm f=? + Right Eigenvector + Alpha Singles Amplitudes + I SymI A SymA Value + 1 1 5 1 -0.507676 + 1 1 6 1 0.373183 + Beta Singles Amplitudes + I SymI A SymA Value + 1 1 5 1 -0.507676 + 1 1 6 1 0.373183 + Alpha-Beta Doubles Amplitudes + I SymI J SymJ A SymA B SymB Value + 1 1 1 1 2 1 8 1 -0.255648 + 1 1 1 1 2 1 9 1 0.169983 + 1 1 1 1 8 1 2 1 -0.255648 + 1 1 1 1 9 1 2 1 0.169983 + + ---------------------------------------------- + Excited State 7: Singlet-A 16.5585 eV 74.88 nm f=? + Right Eigenvector + Alpha Singles Amplitudes + I SymI A SymA Value + 1 1 9 1 0.456024 + Beta Singles Amplitudes + I SymI A SymA Value + 1 1 9 1 0.456024 + Alpha-Beta Doubles Amplitudes + I SymI J SymJ A SymA B SymB Value + 1 1 1 1 2 1 5 1 -0.505528 + 1 1 1 1 2 1 6 1 -0.142307 + 1 1 1 1 4 1 5 1 -0.105234 + 1 1 1 1 5 1 2 1 -0.505528 + 1 1 1 1 5 1 4 1 -0.105234 + 1 1 1 1 6 1 2 1 -0.142307 + + ---------------------------------------------- + Excited State 8: Singlet-A 16.5585 eV 74.88 nm f=? + Right Eigenvector + Alpha Singles Amplitudes + I SymI A SymA Value + 1 1 8 1 0.427704 + 1 1 9 1 -0.161938 + Beta Singles Amplitudes + I SymI A SymA Value + 1 1 8 1 0.427704 + 1 1 9 1 -0.161938 + Alpha-Beta Doubles Amplitudes + I SymI J SymJ A SymA B SymB Value + 1 1 1 1 2 1 5 1 0.343150 + 1 1 1 1 2 1 6 1 -0.397565 + 1 1 1 1 5 1 2 1 0.343150 + 1 1 1 1 6 1 2 1 -0.397565 + + ---------------------------------------------- + Excited State 9: Singlet-A 18.0755 eV 68.59 nm f=? + Right Eigenvector + Alpha Singles Amplitudes + I SymI A SymA Value + 1 1 7 1 0.633107 + Beta Singles Amplitudes + I SymI A SymA Value + 1 1 7 1 0.633107 + Alpha-Beta Doubles Amplitudes + I SymI J SymJ A SymA B SymB Value + 1 1 1 1 2 1 2 1 0.216964 + 1 1 1 1 2 1 4 1 -0.155344 + 1 1 1 1 2 1 10 1 -0.174402 + 1 1 1 1 4 1 2 1 -0.155344 + 1 1 1 1 4 1 4 1 -0.103753 + 1 1 1 1 10 1 2 1 -0.174402 + + ---------------------------------------------- + Excited State 10: Singlet-A 18.4715 eV 67.12 nm f=? + Right Eigenvector + Alpha Singles Amplitudes + I SymI A SymA Value + 1 1 4 1 -0.376489 + 1 1 10 1 -0.160598 + Beta Singles Amplitudes + I SymI A SymA Value + 1 1 4 1 -0.376489 + 1 1 10 1 -0.160598 + Alpha-Beta Doubles Amplitudes + I SymI J SymJ A SymA B SymB Value + 1 1 1 1 2 1 3 1 -0.415024 + 1 1 1 1 2 1 7 1 0.351467 + 1 1 1 1 3 1 2 1 -0.415024 + 1 1 1 1 4 1 7 1 0.144452 + 1 1 1 1 7 1 2 1 0.351467 + 1 1 1 1 7 1 4 1 0.144452 + Total Energy, E(EOM-CCSD) = -0.333739645436 + SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=2 NState= 10 LETran= 350. + Discarding MO integrals. + Leave Link 913 at Fri Dec 4 12:51:25 2020, MaxMem= 33554432 cpu: 8.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l108.exe) + Variable Step Value + -------- ---- ----------- + 1 35 4.251884 + Leave Link 108 at Fri Dec 4 12:51:25 2020, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe) + --------------------------------------------------------------------------------------------------- + Z-MATRIX (ANGSTROMS AND DEGREES) + CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J + --------------------------------------------------------------------------------------------------- + 1 1 H + 2 2 H 1 2.250000( 1) + --------------------------------------------------------------------------------------------------- + Z-Matrix orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 0.000000 0.000000 2.250000 + --------------------------------------------------------------------- + Symmetry turned off by external request. + Stoichiometry H2 + Framework group D*H[C*(H.H)] + Deg. of freedom 1 + Full point group D*H NOp 8 + Rotational constants (GHZ): 0.0000000 198.1057186 198.1057186 + Leave Link 202 at Fri Dec 4 12:51:26 2020, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) + Standard basis: CC-pVQZ (6D, 10F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + 70 basis functions, 74 primitive gaussians, 70 cartesian basis functions + 1 alpha electrons 1 beta electrons + nuclear repulsion energy 0.2351898705 Hartrees. + IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 + IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 + NAtoms= 2 NActive= 2 NUniq= 2 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 1 integral format. + Two-electron integral symmetry is turned off. + Leave Link 301 at Fri Dec 4 12:51:26 2020, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + NBasis= 70 RedAO= T EigKep= 1.69D-03 NBF= 70 + NBsUse= 70 1.00D-06 EigRej= -1.00D+00 NBFU= 70 + Leave Link 302 at Fri Dec 4 12:51:26 2020, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l308.exe) + Leave Link 308 at Fri Dec 4 12:51:26 2020, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Fri Dec 4 12:51:26 2020, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) + Initial guess from the checkpoint file: "./Gau-33080.chk" + B after Tr= 0.000000 0.000000 0.047243 + Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. + Guess basis will be translated and rotated to current coordinates. + JPrj=2 DoOrth=T DoCkMO=T. + Generating alternative initial guess. + ExpMin= 8.99D-02 ExpMax= 8.26D+01 ExpMxC= 8.26D+01 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 + Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Harris En=-0.990292616663562 + Leave Link 401 at Fri Dec 4 12:51:27 2020, MaxMem= 33554432 cpu: 0.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe) + Closed shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + Two-electron integral symmetry not used. + Keep R1 ints in memory in canonical form, NReq=5071793. + IVT= 34094 IEndB= 34094 NGot= 33554432 MDV= 30431484 + LenX= 30431484 LenY= 30426143 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 2485 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + + Cycle 1 Pass 1 IDiag 1: + E=-0.895864970683158 + DIIS: error= 1.09D-03 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin=-0.895864970683158 IErMin= 1 ErrMin= 1.09D-03 + ErrMax= 1.09D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.95D-06 BMatP= 6.95D-06 + IDIUse=3 WtCom= 9.89D-01 WtEn= 1.09D-02 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 1.638 Goal= None Shift= 0.000 + GapD= 1.638 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. + RMSDP=6.13D-05 MaxDP=1.44D-03 OVMax= 2.70D-03 + + Cycle 2 Pass 1 IDiag 1: + E=-0.895879057618337 Delta-E= -0.000014086935 Rises=F Damp=F + DIIS: error= 1.67D-04 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin=-0.895879057618337 IErMin= 2 ErrMin= 1.67D-04 + ErrMax= 1.67D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.01D-07 BMatP= 6.95D-06 + IDIUse=3 WtCom= 9.98D-01 WtEn= 1.67D-03 + Coeff-Com: -0.159D+00 0.116D+01 + Coeff-En: 0.000D+00 0.100D+01 + Coeff: -0.159D+00 0.116D+01 + Gap= 0.300 Goal= None Shift= 0.000 + RMSDP=2.04D-05 MaxDP=4.58D-04 DE=-1.41D-05 OVMax= 7.19D-04 + + Cycle 3 Pass 1 IDiag 1: + E=-0.895879743141982 Delta-E= -0.000000685524 Rises=F Damp=F + DIIS: error= 1.93D-05 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin=-0.895879743141982 IErMin= 3 ErrMin= 1.93D-05 + ErrMax= 1.93D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.23D-09 BMatP= 2.01D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.263D-01-0.247D+00 0.122D+01 + Coeff: 0.263D-01-0.247D+00 0.122D+01 + Gap= 0.300 Goal= None Shift= 0.000 + RMSDP=4.03D-06 MaxDP=9.41D-05 DE=-6.86D-07 OVMax= 1.04D-04 + + Cycle 4 Pass 1 IDiag 1: + E=-0.895879755025387 Delta-E= -0.000000011883 Rises=F Damp=F + DIIS: error= 9.60D-07 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin=-0.895879755025387 IErMin= 4 ErrMin= 9.60D-07 + ErrMax= 9.60D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.74D-11 BMatP= 3.23D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.274D-02 0.292D-01-0.190D+00 0.116D+01 + Coeff: -0.274D-02 0.292D-01-0.190D+00 0.116D+01 + Gap= 0.300 Goal= None Shift= 0.000 + RMSDP=3.35D-07 MaxDP=8.09D-06 DE=-1.19D-08 OVMax= 6.10D-06 + + Cycle 5 Pass 1 IDiag 1: + E=-0.895879755072091 Delta-E= -0.000000000047 Rises=F Damp=F + DIIS: error= 4.71D-08 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin=-0.895879755072091 IErMin= 5 ErrMin= 4.71D-08 + ErrMax= 4.71D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.69D-14 BMatP= 1.74D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.229D-03-0.259D-02 0.177D-01-0.131D+00 0.112D+01 + Coeff: 0.229D-03-0.259D-02 0.177D-01-0.131D+00 0.112D+01 + Gap= 0.300 Goal= None Shift= 0.000 + RMSDP=1.20D-08 MaxDP=2.47D-07 DE=-4.67D-11 OVMax= 2.03D-07 + + Cycle 6 Pass 1 IDiag 1: + E=-0.895879755072158 Delta-E= 0.000000000000 Rises=F Damp=F + DIIS: error= 4.82D-09 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin=-0.895879755072158 IErMin= 6 ErrMin= 4.82D-09 + ErrMax= 4.82D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.06D-16 BMatP= 2.69D-14 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.298D-04 0.343D-03-0.239D-02 0.190D-01-0.199D+00 0.118D+01 + Coeff: -0.298D-04 0.343D-03-0.239D-02 0.190D-01-0.199D+00 0.118D+01 + Gap= 0.300 Goal= None Shift= 0.000 + RMSDP=8.16D-10 MaxDP=1.07D-08 DE=-6.71D-14 OVMax= 2.01D-08 + + SCF Done: E(RHF) = -0.895879755072 A.U. after 6 cycles + NFock= 6 Conv=0.82D-09 -V/T= 2.3673 + KE= 6.552249237969D-01 PE=-2.177575065131D+00 EE= 3.912805157776D-01 + Leave Link 502 at Fri Dec 4 12:51:29 2020, MaxMem= 33554432 cpu: 0.3 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) + Range of M.O.s used for correlation: 1 70 + NBasis= 70 NAE= 1 NBE= 1 NFC= 0 NFV= 0 + NROrb= 70 NOA= 1 NOB= 1 NVA= 69 NVB= 69 + + **** Warning!!: The largest alpha MO coefficient is 0.12410107D+02 + + Leave Link 801 at Fri Dec 4 12:51:30 2020, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l914.exe) + RHF ground state + Change in basis so generating new CIS guesses. + MDV= 33554432 DFT=F DoStab=F Mixed=F DoRPA=F DoScal=F NonHer=F + Keep R1, R2, and R3 ints in memory in canonical form, NReq=11207707. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 2485 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Making orbital integer symmetry assigments: + 40 initial guesses have been made. + Convergence on wavefunction: 0.001000000000000 + Davidson Disk Diagonalization: ConvIn= 1.00D-03 SkipCon=T Conv= 1.00D-03. + Max sub-space: 200 roots to seek: 40 dimension of matrix: 138 + Iteration 1 Dimension 40 NMult 0 NNew 40 + CISAX will form 40 AO SS matrices at one time. + NMat= 40 NSing= 40 JSym2X= 0. + New state 4 was old state 5 + New state 5 was old state 6 + New state 6 was old state 4 + Excitation Energies [eV] at current iteration: + Root 1 : 6.079015683896206 + Root 2 : 12.095869971954980 + Root 3 : 12.926098263513500 + Root 4 : 15.603852187454110 + Root 5 : 15.603852187454150 + Root 6 : 15.800422802143900 + Root 7 : 18.304269296583230 + Root 8 : 18.304269296583270 + Root 9 : 24.063370291804960 + Root 10 : 33.112080258993050 + Root 11 : 35.138225073306630 + Root 12 : 50.444843710591960 + Root 13 : 50.444843710592440 + Root 14 : 51.552689318345070 + Root 15 : 51.949551334011640 + Root 16 : 51.949551334012380 + Root 17 : 53.347410032924500 + Root 18 : 55.336216303034820 + Root 19 : 55.336216303034990 + Root 20 : 55.722843865549930 + Root 21 : 56.792258234464620 + Root 22 : 56.792258234464920 + Root 23 : 57.350211701002470 + Root 24 : 57.350211701002530 + Root 25 : 60.651286139788090 + Root 26 : 60.651286139788200 + Root 27 : 72.814272267189180 + Root 28 : 84.524790891749900 + Root 29 : 84.620756869379660 + Root 30 : 118.449435908188400 + Root 31 : 119.977420763863100 + Root 32 : 119.977420763865500 + Root 33 : 121.407419251645300 + Root 34 : 121.407419251646500 + Root 35 : 127.523976565607300 + Root 36 : 162.705928515730600 + Root 37 : 162.982791431926300 + Root 38 : 162.982791431927100 + Root 39 : 163.156944940995500 + Root 40 : 163.156944940995700 + Iteration 2 Dimension 63 NMult 40 NNew 23 + CISAX will form 23 AO SS matrices at one time. + NMat= 23 NSing= 23 JSym2X= 0. + Root 1 has converged. + Root 2 has converged. + Root 3 has converged. + Root 4 not converged, maximum delta is 0.442023536774749 + Root 5 not converged, maximum delta is 0.442023536774749 + Root 6 has converged. + New state 7 was old state 8 + Root 7 not converged, maximum delta is 0.054124290416571 + New state 8 was old state 7 + Root 8 not converged, maximum delta is 0.054124290416572 + Root 9 has converged. + Root 10 has converged. + Excitation Energies [eV] at current iteration: + Root 1 : 6.078975460703825 Change is -0.000040223192381 + Root 2 : 12.095827598027760 Change is -0.000042373927222 + Root 3 : 12.926041085870500 Change is -0.000057177642999 + Root 4 : 15.603840306395770 Change is -0.000011881058346 + Root 5 : 15.603840306395830 Change is -0.000011881058319 + Root 6 : 15.800403456321530 Change is -0.000019345822361 + Root 7 : 18.304259499141250 Change is -0.000009797442026 + Root 8 : 18.304259499141560 Change is -0.000009797441673 + Root 9 : 24.063355281624680 Change is -0.000015010180274 + Root 10 : 33.111964897823550 Change is -0.000115361169490 + Root 11 : 35.138105057465450 Change is -0.000120015841183 + Root 12 : 50.444785252415690 Change is -0.000058458176266 + Root 13 : 50.444785252416000 Change is -0.000058458176441 + Root 14 : 51.552585314389190 Change is -0.000104003955873 + Root 15 : 51.949456884917730 Change is -0.000094449093907 + Root 16 : 51.949456884918050 Change is -0.000094449094324 + Root 17 : 53.347312696895480 Change is -0.000097336029018 + Root 18 : 55.336104633157180 Change is -0.000111669877631 + Root 19 : 55.336104633157400 Change is -0.000111669877582 + Root 20 : 55.722758949673530 Change is -0.000084915876407 + Root 21 : 56.792133220618920 Change is -0.000125013845695 + Root 22 : 56.792133220619040 Change is -0.000125013845876 + Root 23 : 57.350053599858480 Change is -0.000158101144049 + Root 24 : 57.350053599858540 Change is -0.000158101143929 + Root 25 : 60.651129892823910 Change is -0.000156246964176 + Root 26 : 60.651129892824010 Change is -0.000156246964188 + Root 27 : 72.814085707517780 Change is -0.000186559671406 + Root 28 : 84.524146912977810 Change is -0.000643978772095 + Root 29 : 84.620127760587690 Change is -0.000629108791974 + Root 30 : 118.449004900710600 Change is -0.000431007477758 + Root 31 : 119.976976219739400 Change is -0.000444544123619 + Root 32 : 119.976976219741800 Change is -0.000444544123668 + Root 33 : 121.406967016240900 Change is -0.000452235404333 + Root 34 : 121.406967016242100 Change is -0.000452235404478 + Root 35 : 127.523529447696400 Change is -0.000447117910847 + Root 36 : 162.705921732695600 Change is -0.000006783035000 + Root 37 : 162.982790232674500 Change is -0.000001199251803 + Root 38 : 162.982790232674800 Change is -0.000001199252310 + Root 39 : 163.156943038945400 Change is -0.000001902050053 + Root 40 : 163.156943038945700 Change is -0.000001902050005 + Convergence achieved on expansion vectors. + *********************************************************************** + Excited states from singles matrix: + *********************************************************************** + + 1PDM for each excited state written to RWF 633 + Ground to excited state transition densities written to RWF 633 + Ground to excited state transition electric dipole moments (Au): + state X Y Z Dip. S. Osc. + 1 0.0000 0.0000 3.0709 9.4305 1.4045 + 2 0.0000 0.0000 0.0000 0.0000 0.0000 + 3 0.0000 0.0000 0.1683 0.0283 0.0090 + 4 0.4770 1.4295 0.0000 2.2711 0.8682 + 5 1.4295 -0.4770 0.0000 2.2711 0.8682 + 6 0.0000 0.0000 0.0000 0.0000 0.0000 + 7 0.0000 0.0000 0.0000 0.0000 0.0000 + 8 0.0000 0.0000 0.0000 0.0000 0.0000 + 9 0.0000 0.0000 0.4472 0.2000 0.1179 + 10 0.0000 0.0000 0.0000 0.0000 0.0000 + Ground to excited state transition velocity dipole moments (Au): + state X Y Z Dip. S. Osc. + 1 0.0000 0.0000 -0.2630 0.0692 0.2064 + 2 0.0000 0.0000 0.0000 0.0000 0.0000 + 3 0.0000 0.0000 0.1122 0.0126 0.0177 + 4 -0.1883 -0.5645 0.0000 0.3541 0.4117 + 5 -0.5645 0.1883 0.0000 0.3541 0.4117 + 6 0.0000 0.0000 0.0000 0.0000 0.0000 + 7 0.0000 0.0000 0.0000 0.0000 0.0000 + 8 0.0000 0.0000 0.0000 0.0000 0.0000 + 9 0.0000 0.0000 -0.3664 0.1343 0.1012 + 10 0.0000 0.0000 0.0000 0.0000 0.0000 + Ground to excited state transition magnetic dipole moments (Au): + state X Y Z + 1 0.0000 0.0000 0.0000 + 2 0.0000 0.0000 0.0000 + 3 0.0000 0.0000 0.0000 + 4 1.2000 -0.4004 0.0000 + 5 -0.4004 -1.2000 0.0000 + 6 0.0000 0.0000 0.0000 + 7 -0.9756 0.3161 0.0000 + 8 -0.3161 -0.9756 0.0000 + 9 0.0000 0.0000 0.0000 + 10 0.0000 0.0000 0.0000 + Ground to excited state transition velocity quadrupole moments (Au): + state XX YY ZZ XY XZ YZ + 1 0.0000 0.0000 -1.1182 0.0000 0.0000 0.0000 + 2 -0.9046 -0.9046 -0.6778 0.0000 0.0000 0.0000 + 3 0.0000 0.0000 0.4770 0.0000 0.0000 0.0000 + 4 0.0000 0.0000 0.0000 0.0000 -0.4004 -1.2000 + 5 0.0000 0.0000 0.0000 0.0000 -1.2000 0.4004 + 6 -0.0966 -0.0966 2.3588 0.0000 0.0000 0.0000 + 7 0.0000 0.0000 0.0000 0.0000 0.4634 1.4300 + 8 0.0000 0.0000 0.0000 0.0000 -1.4300 0.4634 + 9 0.0000 0.0000 -1.5580 0.0000 0.0000 0.0000 + 10 0.0279 0.0279 0.5263 0.0000 0.0000 0.0000 + <0|del|b> * + <0|del|b> * + Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss) + state XX YY ZZ R(velocity) E-M Angle + 1 0.0000 0.0000 0.0000 0.0000 90.00 + 2 0.0000 0.0000 0.0000 0.0000 90.00 + 3 0.0000 0.0000 0.0000 0.0000 90.00 + 4 0.0000 0.0000 0.0000 0.0000 90.00 + 5 0.0000 0.0000 0.0000 0.0000 90.00 + 6 0.0000 0.0000 0.0000 0.0000 90.00 + 7 0.0000 0.0000 0.0000 0.0000 90.00 + 8 0.0000 0.0000 0.0000 0.0000 90.00 + 9 0.0000 0.0000 0.0000 0.0000 90.00 + 10 0.0000 0.0000 0.0000 0.0000 90.00 + 1/2[<0|r|b>* + (<0|rxdel|b>*)*] + Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss) + state XX YY ZZ R(length) + 1 0.0000 0.0000 0.0000 0.0000 + 2 0.0000 0.0000 0.0000 0.0000 + 3 0.0000 0.0000 0.0000 0.0000 + 4 -404.7838 404.7836 0.0000 -0.0001 + 5 404.7836 -404.7838 0.0000 -0.0001 + 6 0.0000 0.0000 0.0000 0.0000 + 7 0.0000 0.0000 0.0000 0.0000 + 8 0.0000 0.0000 0.0000 0.0000 + 9 0.0000 0.0000 0.0000 0.0000 + 10 0.0000 0.0000 0.0000 0.0000 + 1/2[<0|del|b>* + (<0|r|b>*)*] (Au) + state X Y Z Dip. S. Osc.(frdel) + 1 0.0000 0.0000 -0.8076 0.8076 0.5384 + 2 0.0000 0.0000 0.0000 0.0000 0.0000 + 3 0.0000 0.0000 0.0189 -0.0189 -0.0126 + 4 -0.0898 -0.8069 0.0000 0.8967 0.5978 + 5 -0.8069 -0.0898 0.0000 0.8967 0.5978 + 6 0.0000 0.0000 0.0000 0.0000 0.0000 + 7 0.0000 0.0000 0.0000 0.0000 0.0000 + 8 0.0000 0.0000 0.0000 0.0000 0.0000 + 9 0.0000 0.0000 -0.1639 0.1639 0.1093 + 10 0.0000 0.0000 0.0000 0.0000 0.0000 + + Excitation energies and oscillator strengths: + + Excited state symmetry could not be determined. + Excited State 1: Singlet-?Sym 6.0790 eV 203.96 nm f=1.4045 =0.000 + 1 -> 2 0.70030 + + Excited state symmetry could not be determined. + Excited State 2: Singlet-?Sym 12.0958 eV 102.50 nm f=0.0000 =0.000 + 1 -> 3 0.70648 + + Excited state symmetry could not be determined. + Excited State 3: Singlet-?Sym 12.9260 eV 95.92 nm f=0.0090 =0.000 + 1 -> 4 0.70023 + + Excited state symmetry could not be determined. + Excited State 4: Singlet-?Sym 15.6038 eV 79.46 nm f=0.8682 =0.000 + 1 -> 5 0.66448 + 1 -> 6 0.24169 + + Excited state symmetry could not be determined. + Excited State 5: Singlet-?Sym 15.6038 eV 79.46 nm f=0.8682 =0.000 + 1 -> 5 -0.24169 + 1 -> 6 0.66448 + + Excited state symmetry could not be determined. + Excited State 6: Singlet-?Sym 15.8004 eV 78.47 nm f=0.0000 =0.000 + 1 -> 7 0.70616 + + Excited state symmetry could not be determined. + Excited State 7: Singlet-?Sym 18.3043 eV 67.74 nm f=0.0000 =0.000 + 1 -> 8 0.52926 + 1 -> 9 0.46876 + + Excited state symmetry could not be determined. + Excited State 8: Singlet-?Sym 18.3043 eV 67.74 nm f=0.0000 =0.000 + 1 -> 8 -0.46876 + 1 -> 9 0.52926 + + Excited state symmetry could not be determined. + Excited State 9: Singlet-?Sym 24.0634 eV 51.52 nm f=0.1179 =0.000 + 1 -> 10 0.70564 + + Excited state symmetry could not be determined. + Excited State 10: Singlet-?Sym 33.1120 eV 37.44 nm f=0.0000 =0.000 + 1 -> 11 0.70647 + This state for optimization and/or second-order correction. + Total Energy, E(CIS) = 0.320962617502 + Copying the excited state density for this state as the 1-particle RhoCI density. + SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 10 LETran= 190. + Leave Link 914 at Fri Dec 4 12:51:33 2020, MaxMem= 33554432 cpu: 0.7 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) + Windowed orbitals will be sorted by symmetry type. + Range of M.O.s used for correlation: 1 70 + NBasis= 70 NAE= 1 NBE= 1 NFC= 0 NFV= 0 + NROrb= 70 NOA= 1 NOB= 1 NVA= 69 NVB= 69 + + **** Warning!!: The largest alpha MO coefficient is 0.12410107D+02 + + Leave Link 801 at Fri Dec 4 12:51:34 2020, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe) + Closed-shell transformation, MDV= 33554432 ITran=4 ISComp=1. + Semi-Direct transformation. + ModeAB= 2 MOrb= 1 LenV= 33275949 + LASXX= 166635 LTotXX= 166635 LenRXX= 166635 + LTotAB= 173881 MaxLAS= 173950 LenRXY= 173950 + NonZer= 333270 LenScr= 917504 LnRSAI= 0 + LnScr1= 0 LExtra= 0 Total= 1258089 + MaxDsk= -1 SrtSym= F ITran= 4 + DoSDTr: NPSUse= 1 + JobTyp=0 Pass 1: I= 1 to 1. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Complete sort for second half transformation. + Second half transformation complete. + Spin components of T(2) and E(2): + alpha-alpha T2 = 0.0000000000D+00 E2= 0.0000000000D+00 + alpha-beta T2 = 0.7692213835D-01 E2= -0.6154630454D-01 + beta-beta T2 = 0.0000000000D+00 E2= 0.0000000000D+00 + ANorm= 0.1037748591D+01 + E2 = -0.6154630454D-01 EUMP2 = -0.95742605961711D+00 + Leave Link 804 at Fri Dec 4 12:51:35 2020, MaxMem= 33554432 cpu: 0.3 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe) + CIDS: MDV= 33554432. + IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0 + Using DD3R+UMP44R for 1st iteration, S=T. + Using DD4RQ for 2nd and later iterations. + Keep R2 and R3 ints in memory in canonical form, NReq=8119048. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 2485 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Coupled Cluster theory with single and double substitutions + =========================================================== + Iterations= 50 Convergence= 0.100D-07 + Iteration Nr. 1 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + MP4(R+Q)= 0.47342734D-02 + Maximum subspace dimension= 5 + Norm of the A-vectors is 1.5017543D-01 conv= 1.00D-06. + RLE energy= -0.0904620153 + E3= -0.24522844D-01 EUMP3= -0.98194890407D+00 + E4(DQ)= -0.13931115D-01 UMP4(DQ)= -0.99588001934D+00 + E4(SDQ)= -0.17191986D-01 UMP4(SDQ)= -0.99914089056D+00 + VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: + DE(Corr)= -0.81219579E-01 E(Corr)= -0.97709933369 + NORM(A)= 0.11099749D+01 + Iteration Nr. 2 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Norm of the A-vectors is 7.7739789D-02 conv= 1.00D-06. + RLE energy= -0.1204627518 + DE(Corr)= -0.10288937 E(CORR)= -0.99876912787 Delta=-2.17D-02 + NORM(A)= 0.12075753D+01 + Iteration Nr. 3 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Norm of the A-vectors is 2.1053852D-02 conv= 1.00D-06. + RLE energy= -0.1124688585 + DE(Corr)= -0.11641159 E(CORR)= -1.0122913401 Delta=-1.35D-02 + NORM(A)= 0.11818629D+01 + Iteration Nr. 4 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Norm of the A-vectors is 8.6537592D-03 conv= 1.00D-06. + RLE energy= -0.1157250007 + DE(Corr)= -0.11386956 E(CORR)= -1.0097493177 Delta= 2.54D-03 + NORM(A)= 0.11937034D+01 + Iteration Nr. 5 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Norm of the A-vectors is 2.4434272D-03 conv= 1.00D-06. + RLE energy= -0.1149730068 + DE(Corr)= -0.11536135 E(CORR)= -1.0112411022 Delta=-1.49D-03 + NORM(A)= 0.11908646D+01 + Iteration Nr. 6 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Norm of the A-vectors is 2.2168047D-04 conv= 1.00D-06. + RLE energy= -0.1150305043 + DE(Corr)= -0.11500415 E(CORR)= -1.0108839030 Delta= 3.57D-04 + NORM(A)= 0.11910853D+01 + Iteration Nr. 7 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Norm of the A-vectors is 3.0912247D-05 conv= 1.00D-06. + RLE energy= -0.1150392819 + DE(Corr)= -0.11503580 E(CORR)= -1.0109155537 Delta=-3.17D-05 + NORM(A)= 0.11911132D+01 + Iteration Nr. 8 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Norm of the A-vectors is 4.4032635D-06 conv= 1.00D-06. + RLE energy= -0.1150392019 + DE(Corr)= -0.11503926 E(CORR)= -1.0109190194 Delta=-3.47D-06 + NORM(A)= 0.11911124D+01 + Iteration Nr. 9 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Norm of the A-vectors is 9.6560163D-07 conv= 1.00D-06. + RLE energy= -0.1150393515 + DE(Corr)= -0.11503929 E(CORR)= -1.0109190447 Delta=-2.53D-08 + NORM(A)= 0.11911129D+01 + Iteration Nr. 10 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Norm of the A-vectors is 1.7361660D-07 conv= 1.00D-06. + RLE energy= -0.1150393902 + DE(Corr)= -0.11503936 E(CORR)= -1.0109191187 Delta=-7.40D-08 + NORM(A)= 0.11911130D+01 + Iteration Nr. 11 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Norm of the A-vectors is 3.8718013D-08 conv= 1.00D-06. + RLE energy= -0.1150393792 + DE(Corr)= -0.11503938 E(CORR)= -1.0109191400 Delta=-2.14D-08 + NORM(A)= 0.11911130D+01 + Iteration Nr. 12 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Norm of the A-vectors is 1.2880205D-08 conv= 1.00D-06. + RLE energy= -0.1150393838 + DE(Corr)= -0.11503938 E(CORR)= -1.0109191363 Delta= 3.72D-09 + NORM(A)= 0.11911130D+01 + CI/CC converged in 12 iterations to DelEn= 3.72D-09 Conv= 1.00D-08 ErrA1= 1.29D-08 Conv= 1.00D-06 + Dominant configurations: + *********************** + Spin Case I J A B Value + ABAB 1 1 2 2 -0.589576D+00 + ABAB 1 1 2 4 -0.142845D+00 + ABAB 1 1 4 2 -0.142845D+00 + Largest amplitude= 5.90D-01 + + Z-AMPLITUDE ITERATIONS + + + ====================================== + + EOM-CCSD + + ====================================== + + Processing Closed Shell Singlets + + ***************************************************** + Starting Irrep 1 + Dimension of the space: + Singles AA= 69, Singles BB= 69, Doubles AA= 0, + Doubles AB= 4761, Doubles BB= 0, Total= 4830 + EnOnly = T DoTwo = F, DoSame = F, DoRgt = T, DoLft = F, DoTrip = F, + MSek = 10, InMSek = 10, MConv = 10, MaxMI = 200, Conv = 1.00D-05 + + Right Eigenvector. + + Vector Nr. 1 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 2 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 3 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 4 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 5 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 6 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 7 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 8 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 9 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 10 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 10, NOld= 0, NNew= 10 + Right eigenvalues (eV) at iteration 1 + Root 1 = 9.378894881588 + Root 2 = 15.004300317770 + Root 3 = 16.165703557552 + Root 4 = 18.568498926969 + Root 5 = 18.568498926969 + Root 6 = 18.821086241797 + Root 7 = 21.343292768014 + Root 8 = 21.343292768014 + Root 9 = 27.146642917672 + Root 10 = 36.289380563249 + Right complex eigenvalues found among the MSek states: 4 + Norms of the Right Residuals + Root I= 1 Norm= 4.49D-01 Max= 1.17D-01 + Root I= 2 Norm= 3.72D-01 Max= 1.18D-01 + Root I= 3 Norm= 4.63D-01 Max= 1.22D-01 + Root I= 4 Norm= 3.23D-01 Max= 1.34D-01 + Root I= 5 Norm= 3.23D-01 Max= 1.33D-01 + Root I= 6 Norm= 3.86D-01 Max= 1.47D-01 + Root I= 7 Norm= 3.62D-01 Max= 1.30D-01 + Root I= 8 Norm= 3.62D-01 Max= 1.42D-01 + Root I= 9 Norm= 3.80D-01 Max= 1.39D-01 + Root I= 10 Norm= 5.50D-01 Max= 1.57D-01 + Root I= 11 Norm= 7.55D-01 Max= 6.60D-01 + Root I= 12 Norm= 7.55D-01 Max= 6.62D-01 + Root I= 13 Norm= 8.71D-01 Max= 7.92D-01 + Root I= 14 Norm= 8.71D-01 Max= 7.80D-01 + New vectors created: 14 + + Right Eigenvector. + + Vector Nr. 11 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 12 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 13 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 14 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 15 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 16 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 17 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 18 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 19 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 20 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 21 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 22 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 23 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 24 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 24, NOld= 10, NNew= 14 + Right eigenvalues (eV) at iteration 2 + Root 1 = 7.962552581353 + Root 2 = 9.153072747313 + Root 3 = 13.576615489686 + Root 4 = 14.587543372156 + Root 5 = 16.566624030147 + Root 6 = 16.566624030147 + Root 7 = 16.834448209494 + Root 8 = 16.834448209494 + Root 9 = 18.351031607011 + Root 10 = 20.421465196683 + Right complex eigenvalues found among the MSek states: 4 + Norms of the Right Residuals + Root I= 1 Norm= 1.63D-01 Max= 2.60D-02 + Root I= 2 Norm= 2.54D-01 Max= 3.95D-02 + Root I= 3 Norm= 2.38D-01 Max= 5.64D-02 + Root I= 4 Norm= 3.16D-01 Max= 8.21D-02 + Root I= 5 Norm= 1.05D-01 Max= 5.19D-02 + Root I= 6 Norm= 1.05D-01 Max= 4.93D-02 + Root I= 7 Norm= 1.27D-01 Max= 5.90D-02 + Root I= 8 Norm= 1.27D-01 Max= 6.85D-02 + Root I= 9 Norm= 2.30D-01 Max= 5.62D-02 + Root I= 10 Norm= 2.85D-01 Max= 7.21D-02 + Root I= 11 Norm= 6.43D-01 Max= 4.57D-01 + Root I= 12 Norm= 6.43D-01 Max= 5.11D-01 + Root I= 13 Norm= 6.87D-01 Max= 3.57D-01 + Root I= 14 Norm= 6.87D-01 Max= 3.66D-01 + New vectors created: 14 + + Right Eigenvector. + + Vector Nr. 25 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 26 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 27 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 28 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 29 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 30 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 31 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 32 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 33 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 34 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 35 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 36 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 37 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 38 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 38, NOld= 24, NNew= 14 + Right eigenvalues (eV) at iteration 3 + Root 1 = 7.871424489527 + Root 2 = 8.436894568237 + Root 3 = 13.046194306804 + Root 4 = 13.352196359674 + Root 5 = 16.378716414159 + Root 6 = 16.378716414159 + Root 7 = 16.517533795739 + Root 8 = 16.517533795739 + Root 9 = 17.998359630487 + Root 10 = 18.845864336189 + Right complex eigenvalues found among the MSek states: 4 + Norms of the Right Residuals + Root I= 1 Norm= 2.96D-02 Max= 4.51D-03 + Root I= 2 Norm= 4.94D-02 Max= 8.79D-03 + Root I= 3 Norm= 7.65D-02 Max= 1.48D-02 + Root I= 4 Norm= 1.22D-01 Max= 2.04D-02 + Root I= 5 Norm= 2.90D-02 Max= 6.98D-03 + Root I= 6 Norm= 2.90D-02 Max= 6.83D-03 + Root I= 7 Norm= 3.23D-02 Max= 9.75D-03 + Root I= 8 Norm= 3.23D-02 Max= 9.76D-03 + Root I= 9 Norm= 6.58D-02 Max= 1.47D-02 + Root I= 10 Norm= 1.80D-01 Max= 4.27D-02 + Root I= 11 Norm= 6.16D-01 Max= 4.92D-01 + Root I= 12 Norm= 6.16D-01 Max= 4.92D-01 + Root I= 13 Norm= 6.27D-01 Max= 3.45D-01 + Root I= 14 Norm= 6.27D-01 Max= 3.44D-01 + New vectors created: 14 + + Right Eigenvector. + + Vector Nr. 39 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 40 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 41 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 42 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 43 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 44 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 45 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 46 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 47 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 48 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 49 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 50 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 51 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 52 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 52, NOld= 38, NNew= 14 + Right eigenvalues (eV) at iteration 4 + Root 1 = 7.871973640723 + Root 2 = 8.406673870023 + Root 3 = 13.014649654722 + Root 4 = 13.212887931622 + Root 5 = 16.367887430555 + Root 6 = 16.367887430555 + Root 7 = 16.498259683803 + Root 8 = 16.498259683803 + Root 9 = 17.953440040727 + Root 10 = 18.433880617606 + Right complex eigenvalues found among the MSek states: 4 + Norms of the Right Residuals + Root I= 1 Norm= 3.77D-03 Max= 6.97D-04 + Root I= 2 Norm= 8.88D-03 Max= 2.33D-03 + Root I= 3 Norm= 1.72D-02 Max= 2.48D-03 + Root I= 4 Norm= 2.94D-02 Max= 4.96D-03 + Root I= 5 Norm= 6.82D-03 Max= 1.64D-03 + Root I= 6 Norm= 6.82D-03 Max= 1.53D-03 + Root I= 7 Norm= 6.69D-03 Max= 1.96D-03 + Root I= 8 Norm= 6.69D-03 Max= 1.96D-03 + Root I= 9 Norm= 2.22D-02 Max= 4.99D-03 + Root I= 10 Norm= 5.73D-02 Max= 1.02D-02 + Root I= 11 Norm= 6.96D-01 Max= 5.44D-01 + Root I= 12 Norm= 6.96D-01 Max= 4.32D-01 + Root I= 13 Norm= 6.25D-01 Max= 3.33D-01 + Root I= 14 Norm= 6.25D-01 Max= 3.34D-01 + New vectors created: 14 + + Right Eigenvector. + + Vector Nr. 53 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 54 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 55 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 56 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 57 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 58 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 59 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 60 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 61 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 62 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 63 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 64 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 65 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 66 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 66, NOld= 52, NNew= 14 + Right eigenvalues (eV) at iteration 5 + Root 1 = 7.872043710179 + Root 2 = 8.404365854458 + Root 3 = 13.008218558352 + Root 4 = 13.201822169048 + Root 5 = 16.364182509359 + Root 6 = 16.364182509359 + Root 7 = 16.494529870747 + Root 8 = 16.494529870747 + Root 9 = 17.945383819107 + Root 10 = 18.412822100010 + Right complex eigenvalues found among the MSek states: 4 + Norms of the Right Residuals + Root I= 1 Norm= 5.46D-04 Max= 7.39D-05 + Root I= 2 Norm= 1.33D-03 Max= 4.33D-04 + Root I= 3 Norm= 2.90D-03 Max= 5.89D-04 + Root I= 4 Norm= 5.09D-03 Max= 1.02D-03 + Root I= 5 Norm= 1.11D-03 Max= 2.79D-04 + Root I= 6 Norm= 1.11D-03 Max= 2.78D-04 + Root I= 7 Norm= 1.44D-03 Max= 3.01D-04 + Root I= 8 Norm= 1.44D-03 Max= 2.37D-04 + Root I= 9 Norm= 4.87D-03 Max= 1.16D-03 + Root I= 10 Norm= 1.30D-02 Max= 2.63D-03 + Root I= 11 Norm= 6.15D-01 Max= 3.59D-01 + Root I= 12 Norm= 6.15D-01 Max= 3.49D-01 + Root I= 13 Norm= 6.88D-01 Max= 3.57D-01 + Root I= 14 Norm= 6.88D-01 Max= 4.04D-01 + New vectors created: 14 + + Right Eigenvector. + + Vector Nr. 67 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 68 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 69 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 70 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 71 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 72 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 73 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 74 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 75 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 76 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 77 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 78 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 79 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 80 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 80, NOld= 66, NNew= 14 + Right eigenvalues (eV) at iteration 6 + Root 1 = 7.872046004964 + Root 2 = 8.404443272898 + Root 3 = 13.007346349227 + Root 4 = 13.199604218481 + Root 5 = 16.363827467502 + Root 6 = 16.363827467502 + Root 7 = 16.494194541353 + Root 8 = 16.494194541353 + Root 9 = 17.944143144222 + Root 10 = 18.413923756683 + Right complex eigenvalues found among the MSek states: 4 + Norms of the Right Residuals + Root I= 1 Norm= 6.89D-05 Max= 1.02D-05 + Root I= 2 Norm= 1.52D-04 Max= 5.07D-05 + Root I= 3 Norm= 4.95D-04 Max= 9.04D-05 + Root I= 4 Norm= 1.05D-03 Max= 2.39D-04 + Root I= 5 Norm= 1.44D-04 Max= 2.24D-05 + Root I= 6 Norm= 1.44D-04 Max= 2.21D-05 + Root I= 7 Norm= 2.03D-04 Max= 4.11D-05 + Root I= 8 Norm= 2.03D-04 Max= 3.22D-05 + Root I= 9 Norm= 9.90D-04 Max= 2.19D-04 + Root I= 10 Norm= 3.19D-03 Max= 5.25D-04 + Root I= 11 Norm= 6.16D-01 Max= 4.16D-01 + Root I= 12 Norm= 6.16D-01 Max= 4.40D-01 + Root I= 13 Norm= 6.80D-01 Max= 3.58D-01 + Root I= 14 Norm= 6.80D-01 Max= 4.00D-01 + New vectors created: 14 + + Right Eigenvector. + + Vector Nr. 81 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 82 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 83 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 84 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 85 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 86 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 87 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 88 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 89 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 90 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 91 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 92 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 93 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 94 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 94, NOld= 80, NNew= 14 + Right eigenvalues (eV) at iteration 7 + Root 1 = 7.872046826494 + Root 2 = 8.404470969902 + Root 3 = 13.007244357263 + Root 4 = 13.199407303830 + Root 5 = 16.363837421588 + Root 6 = 16.363837421588 + Root 7 = 16.494229337985 + Root 8 = 16.494229337985 + Root 9 = 17.943972754990 + Root 10 = 18.413751468283 + Norms of the Right Residuals + Root I= 1 Norm= 6.04D-06 Max= 8.59D-07 + Root I= 2 Norm= 2.65D-05 Max= 6.39D-06 + Root I= 3 Norm= 9.15D-05 Max= 1.58D-05 + Root I= 4 Norm= 1.68D-04 Max= 2.84D-05 + Root I= 5 Norm= 1.20D-05 Max= 2.15D-06 + Root I= 6 Norm= 1.20D-05 Max= 2.16D-06 + Root I= 7 Norm= 1.69D-05 Max= 3.41D-06 + Root I= 8 Norm= 1.67D-05 Max= 3.18D-06 + Root I= 9 Norm= 2.28D-04 Max= 3.36D-05 + Root I= 10 Norm= 7.80D-04 Max= 1.32D-04 + New vectors created: 9 + + Right Eigenvector. + + Vector Nr. 95 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 96 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 97 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 98 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 99 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 100 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 101 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 102 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 103 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 103, NOld= 94, NNew= 9 + Right eigenvalues (eV) at iteration 8 + Root 1 = 7.872046834761 + Root 2 = 8.404476000481 + Root 3 = 13.007239627457 + Root 4 = 13.199385241698 + Root 5 = 16.363837832936 + Root 6 = 16.363837833073 + Root 7 = 16.494229377846 + Root 8 = 16.494229378685 + Root 9 = 17.943951293307 + Root 10 = 18.413669216693 + Norms of the Right Residuals + Root I= 1 Norm= 5.80D-06 Max= 7.83D-07 + Root I= 2 Norm= 3.42D-06 Max= 5.81D-07 + Root I= 3 Norm= 1.08D-05 Max= 1.68D-06 + Root I= 4 Norm= 2.74D-05 Max= 5.77D-06 + Root I= 5 Norm= 1.42D-06 Max= 2.69D-07 + Root I= 6 Norm= 1.42D-06 Max= 2.44D-07 + Root I= 7 Norm= 2.30D-06 Max= 2.91D-07 + Root I= 8 Norm= 2.32D-06 Max= 3.26D-07 + Root I= 9 Norm= 4.92D-05 Max= 1.11D-05 + Root I= 10 Norm= 1.07D-04 Max= 1.54D-05 + New vectors created: 9 + + Right Eigenvector. + + Vector Nr. 104 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 105 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 106 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 107 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 108 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 109 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 110 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 111 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 112 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 112, NOld= 103, NNew= 9 + Right eigenvalues (eV) at iteration 9 + Root 1 = 7.872046833689 + Root 2 = 8.404476057610 + Root 3 = 13.007239432657 + Root 4 = 13.199386387098 + Root 5 = 16.363837951282 + Root 6 = 16.363837951282 + Root 7 = 16.494229416117 + Root 8 = 16.494229416117 + Root 9 = 17.943951347862 + Root 10 = 18.413671135796 + Norms of the Right Residuals + Root I= 1 Norm= 5.78D-06 Max= 7.54D-07 + Root I= 2 Norm= 4.79D-07 Max= 1.08D-07 + Root I= 3 Norm= 9.12D-07 Max= 1.64D-07 + Root I= 4 Norm= 2.96D-06 Max= 5.52D-07 + Root I= 5 Norm= 2.88D-07 Max= 3.58D-08 + Root I= 6 Norm= 2.64D-07 Max= 3.78D-08 + Root I= 7 Norm= 3.79D-07 Max= 5.20D-08 + Root I= 8 Norm= 3.71D-07 Max= 4.53D-08 + Root I= 9 Norm= 8.97D-06 Max= 2.07D-06 + Root I= 10 Norm= 9.92D-06 Max= 1.74D-06 + New vectors created: 4 + + Right Eigenvector. + + Vector Nr. 113 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 114 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 115 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 116 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 116, NOld= 112, NNew= 4 + Right eigenvalues (eV) at iteration 10 + Root 1 = 7.872046833689 + Root 2 = 8.404476057610 + Root 3 = 13.007239432657 + Root 4 = 13.199386387098 + Root 5 = 16.363837947810 + Root 6 = 16.363837947810 + Root 7 = 16.494229461075 + Root 8 = 16.494229463031 + Root 9 = 17.943951347862 + Root 10 = 18.413671135796 + Norms of the Right Residuals + Root I= 1 Norm= 5.78D-06 Max= 7.54D-07 + Root I= 2 Norm= 4.79D-07 Max= 1.08D-07 + Root I= 3 Norm= 9.12D-07 Max= 1.64D-07 + Root I= 4 Norm= 2.96D-06 Max= 5.52D-07 + Root I= 5 Norm= 3.21D-07 Max= 4.37D-08 + Root I= 6 Norm= 3.47D-07 Max= 4.85D-08 + Root I= 7 Norm= 1.95D-07 Max= 2.29D-08 + Root I= 8 Norm= 1.88D-07 Max= 3.20D-08 + Root I= 9 Norm= 8.97D-06 Max= 2.07D-06 + Root I= 10 Norm= 9.92D-06 Max= 1.74D-06 + New vectors created: 4 + + Right Eigenvector. + + Vector Nr. 117 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 118 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 119 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 120 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 120, NOld= 116, NNew= 4 + Right eigenvalues (eV) at iteration 11 + Root 1 = 7.872046833689 + Root 2 = 8.404476057610 + Root 3 = 13.007239432657 + Root 4 = 13.199386387097 + Root 5 = 16.363837946189 + Root 6 = 16.363837947355 + Root 7 = 16.494229463024 + Root 8 = 16.494229463024 + Root 9 = 17.943951347862 + Root 10 = 18.413671135796 + Norms of the Right Residuals + Root I= 1 Norm= 5.78D-06 Max= 7.54D-07 + Root I= 2 Norm= 4.79D-07 Max= 1.08D-07 + Root I= 3 Norm= 9.12D-07 Max= 1.64D-07 + Root I= 4 Norm= 2.96D-06 Max= 5.52D-07 + Root I= 5 Norm= 7.59D-08 Max= 1.26D-08 + Root I= 6 Norm= 1.44D-07 Max= 2.00D-08 + Root I= 7 Norm= 1.61D-07 Max= 3.18D-08 + Root I= 8 Norm= 1.59D-07 Max= 1.94D-08 + Root I= 9 Norm= 8.97D-06 Max= 2.07D-06 + Root I= 10 Norm= 9.92D-06 Max= 1.74D-06 + New vectors created: 2 + + Right Eigenvector. + + Vector Nr. 121 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 122 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 122, NOld= 120, NNew= 2 + Right eigenvalues (eV) at iteration 12 + Root 1 = 7.872046833689 + Root 2 = 8.404476057610 + Root 3 = 13.007239432657 + Root 4 = 13.199386387098 + Root 5 = 16.363837944639 + Root 6 = 16.363837946237 + Root 7 = 16.494229462966 + Root 8 = 16.494229463549 + Root 9 = 17.943951347862 + Root 10 = 18.413671135796 + Norms of the Right Residuals + Root I= 1 Norm= 5.78D-06 Max= 7.54D-07 + Root I= 2 Norm= 4.79D-07 Max= 1.08D-07 + Root I= 3 Norm= 9.12D-07 Max= 1.64D-07 + Root I= 4 Norm= 2.96D-06 Max= 5.52D-07 + Root I= 5 Norm= 1.33D-07 Max= 1.94D-08 + Root I= 6 Norm= 7.45D-08 Max= 1.12D-08 + Root I= 7 Norm= 2.11D-07 Max= 3.36D-08 + Root I= 8 Norm= 2.23D-07 Max= 4.46D-08 + Root I= 9 Norm= 8.97D-06 Max= 2.07D-06 + Root I= 10 Norm= 9.92D-06 Max= 1.74D-06 + New vectors created: 2 + + Right Eigenvector. + + Vector Nr. 123 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 124 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 124, NOld= 122, NNew= 2 + Right eigenvalues (eV) at iteration 13 + Root 1 = 7.872046833689 + Root 2 = 8.404476057610 + Root 3 = 13.007239432657 + Root 4 = 13.199386387098 + Root 5 = 16.363837944639 + Root 6 = 16.363837946237 + Root 7 = 16.494229463107 + Root 8 = 16.494229464893 + Root 9 = 17.943951347862 + Root 10 = 18.413671135796 + Norms of the Right Residuals + Root I= 1 Norm= 5.78D-06 Max= 7.54D-07 + Root I= 2 Norm= 4.79D-07 Max= 1.08D-07 + Root I= 3 Norm= 9.12D-07 Max= 1.64D-07 + Root I= 4 Norm= 2.96D-06 Max= 5.52D-07 + Root I= 5 Norm= 1.33D-07 Max= 1.94D-08 + Root I= 6 Norm= 7.45D-08 Max= 1.12D-08 + Root I= 7 Norm= 1.36D-07 Max= 1.78D-08 + Root I= 8 Norm= 1.17D-07 Max= 2.11D-08 + Root I= 9 Norm= 8.97D-06 Max= 2.07D-06 + Root I= 10 Norm= 9.92D-06 Max= 1.74D-06 + New vectors created: 0 + Final Eigenvalues for Irrep 1: + Root Hartree eV nm + 1 0.289292410634 7.872046833689 157.499301212746 + 2 0.308858825435 8.404476057610 147.521614306616 + 3 0.478007274431 13.007239432657 95.319370558148 + 4 0.485068545384 13.199386387098 93.931781300981 + 5 0.601360005376 16.363837944639 75.767181245290 + 6 0.601360005435 16.363837946237 75.767181237891 + 7 0.606151805718 16.494229463107 75.168220388422 + 8 0.606151805783 16.494229464893 75.168220380281 + 9 0.659428106996 17.943951347862 69.095253959642 + 10 0.676689992328 18.413671135796 67.332682672373 + + ============================================== + + EOM-CCSD transition properties + + ============================================== + + Excitation energies and oscillator strengths: + + ---------------------------------------------- + Excited State 1: Singlet-A 7.8720 eV 157.50 nm f=? + Right Eigenvector + Alpha Singles Amplitudes + I SymI A SymA Value + 1 1 2 1 -0.670282 + Beta Singles Amplitudes + I SymI A SymA Value + 1 1 2 1 -0.670282 + Alpha-Beta Doubles Amplitudes + I SymI J SymJ A SymA B SymB Value + 1 1 1 1 2 1 7 1 0.167611 + 1 1 1 1 7 1 2 1 0.167611 + + ---------------------------------------------- + Excited State 2: Singlet-A 8.4045 eV 147.52 nm f=? + Right Eigenvector + Alpha Singles Amplitudes + I SymI A SymA Value + 1 1 3 1 0.172186 + 1 1 7 1 0.144537 + Beta Singles Amplitudes + I SymI A SymA Value + 1 1 3 1 0.172186 + 1 1 7 1 0.144537 + Alpha-Beta Doubles Amplitudes + I SymI J SymJ A SymA B SymB Value + 1 1 1 1 2 1 2 1 -0.924111 + 1 1 1 1 2 1 4 1 -0.121134 + 1 1 1 1 4 1 2 1 -0.121134 + + ---------------------------------------------- + Excited State 3: Singlet-A 13.0072 eV 95.32 nm f=? + Right Eigenvector + Alpha Singles Amplitudes + I SymI A SymA Value + 1 1 4 1 0.540952 + Beta Singles Amplitudes + I SymI A SymA Value + 1 1 4 1 0.540952 + Alpha-Beta Doubles Amplitudes + I SymI J SymJ A SymA B SymB Value + 1 1 1 1 2 1 3 1 -0.435469 + 1 1 1 1 3 1 2 1 -0.435469 + + ---------------------------------------------- + Excited State 4: Singlet-A 13.1994 eV 93.93 nm f=? + Right Eigenvector + Alpha Singles Amplitudes + I SymI A SymA Value + 1 1 3 1 -0.567619 + Beta Singles Amplitudes + I SymI A SymA Value + 1 1 3 1 -0.567619 + Alpha-Beta Doubles Amplitudes + I SymI J SymJ A SymA B SymB Value + 1 1 1 1 2 1 2 1 -0.277613 + 1 1 1 1 2 1 4 1 0.333838 + 1 1 1 1 4 1 2 1 0.333838 + 1 1 1 1 4 1 4 1 0.182859 + + ---------------------------------------------- + Excited State 5: Singlet-A 16.3638 eV 75.77 nm f=? + Right Eigenvector + Alpha Singles Amplitudes + I SymI A SymA Value + 1 1 5 1 0.591932 + 1 1 6 1 0.198160 + Beta Singles Amplitudes + I SymI A SymA Value + 1 1 5 1 0.591932 + 1 1 6 1 0.198160 + Alpha-Beta Doubles Amplitudes + I SymI J SymJ A SymA B SymB Value + 1 1 1 1 2 1 8 1 -0.235023 + 1 1 1 1 2 1 9 1 -0.215449 + 1 1 1 1 8 1 2 1 -0.235023 + 1 1 1 1 9 1 2 1 -0.215449 + + ---------------------------------------------- + Excited State 6: Singlet-A 16.3638 eV 75.77 nm f=? + Right Eigenvector + Alpha Singles Amplitudes + I SymI A SymA Value + 1 1 5 1 0.393212 + 1 1 6 1 -0.484805 + Beta Singles Amplitudes + I SymI A SymA Value + 1 1 5 1 0.393212 + 1 1 6 1 -0.484805 + Alpha-Beta Doubles Amplitudes + I SymI J SymJ A SymA B SymB Value + 1 1 1 1 2 1 8 1 0.119314 + 1 1 1 1 2 1 9 1 -0.295666 + 1 1 1 1 8 1 2 1 0.119314 + 1 1 1 1 9 1 2 1 -0.295666 + + ---------------------------------------------- + Excited State 7: Singlet-A 16.4942 eV 75.17 nm f=? + Right Eigenvector + Alpha Singles Amplitudes + I SymI A SymA Value + 1 1 8 1 -0.298279 + 1 1 9 1 0.349015 + Beta Singles Amplitudes + I SymI A SymA Value + 1 1 8 1 -0.298279 + 1 1 9 1 0.349015 + Alpha-Beta Doubles Amplitudes + I SymI J SymJ A SymA B SymB Value + 1 1 1 1 2 1 5 1 -0.183626 + 1 1 1 1 2 1 6 1 0.491062 + 1 1 1 1 5 1 2 1 -0.183626 + 1 1 1 1 6 1 2 1 0.491062 + + ---------------------------------------------- + Excited State 8: Singlet-A 16.4942 eV 75.17 nm f=? + Right Eigenvector + Alpha Singles Amplitudes + I SymI A SymA Value + 1 1 8 1 -0.218905 + 1 1 9 1 -0.403562 + Beta Singles Amplitudes + I SymI A SymA Value + 1 1 8 1 -0.218905 + 1 1 9 1 -0.403562 + Alpha-Beta Doubles Amplitudes + I SymI J SymJ A SymA B SymB Value + 1 1 1 1 2 1 5 1 0.524251 + 1 1 1 1 4 1 5 1 0.106684 + 1 1 1 1 5 1 2 1 0.524251 + 1 1 1 1 5 1 4 1 0.106684 + + ---------------------------------------------- + Excited State 9: Singlet-A 17.9440 eV 69.10 nm f=? + Right Eigenvector + Alpha Singles Amplitudes + I SymI A SymA Value + 1 1 7 1 0.638849 + Beta Singles Amplitudes + I SymI A SymA Value + 1 1 7 1 0.638849 + Alpha-Beta Doubles Amplitudes + I SymI J SymJ A SymA B SymB Value + 1 1 1 1 2 1 2 1 0.216212 + 1 1 1 1 2 1 4 1 -0.132366 + 1 1 1 1 2 1 10 1 -0.183666 + 1 1 1 1 4 1 2 1 -0.132366 + 1 1 1 1 10 1 2 1 -0.183666 + + ---------------------------------------------- + Excited State 10: Singlet-A 18.4137 eV 67.33 nm f=? + Right Eigenvector + Alpha Singles Amplitudes + I SymI A SymA Value + 1 1 4 1 0.354868 + 1 1 10 1 0.183745 + Beta Singles Amplitudes + I SymI A SymA Value + 1 1 4 1 0.354868 + 1 1 10 1 0.183745 + Alpha-Beta Doubles Amplitudes + I SymI J SymJ A SymA B SymB Value + 1 1 1 1 2 1 3 1 0.373535 + 1 1 1 1 2 1 7 1 -0.405831 + 1 1 1 1 3 1 2 1 0.373535 + 1 1 1 1 4 1 7 1 -0.147916 + 1 1 1 1 7 1 2 1 -0.405831 + 1 1 1 1 7 1 4 1 -0.147916 + Total Energy, E(EOM-CCSD) = -0.334229143970 + SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=2 NState= 10 LETran= 350. + Discarding MO integrals. + Leave Link 913 at Fri Dec 4 12:52:38 2020, MaxMem= 33554432 cpu: 8.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l108.exe) + Variable Step Value + -------- ---- ----------- + 1 36 4.346370 + Leave Link 108 at Fri Dec 4 12:52:38 2020, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe) + --------------------------------------------------------------------------------------------------- + Z-MATRIX (ANGSTROMS AND DEGREES) + CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J + --------------------------------------------------------------------------------------------------- + 1 1 H + 2 2 H 1 2.300000( 1) + --------------------------------------------------------------------------------------------------- + Z-Matrix orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 0.000000 0.000000 2.300000 + --------------------------------------------------------------------- + Symmetry turned off by external request. + Stoichiometry H2 + Framework group D*H[C*(H.H)] + Deg. of freedom 1 + Full point group D*H NOp 8 + Rotational constants (GHZ): 0.0000000 189.5860493 189.5860493 + Leave Link 202 at Fri Dec 4 12:52:38 2020, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) + Standard basis: CC-pVQZ (6D, 10F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + 70 basis functions, 74 primitive gaussians, 70 cartesian basis functions + 1 alpha electrons 1 beta electrons + nuclear repulsion energy 0.2300770472 Hartrees. + IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 + IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 + NAtoms= 2 NActive= 2 NUniq= 2 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 1 integral format. + Two-electron integral symmetry is turned off. + Leave Link 301 at Fri Dec 4 12:52:38 2020, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + NBasis= 70 RedAO= T EigKep= 1.71D-03 NBF= 70 + NBsUse= 70 1.00D-06 EigRej= -1.00D+00 NBFU= 70 + Leave Link 302 at Fri Dec 4 12:52:38 2020, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l308.exe) + Leave Link 308 at Fri Dec 4 12:52:38 2020, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Fri Dec 4 12:52:39 2020, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) + Initial guess from the checkpoint file: "./Gau-33080.chk" + B after Tr= 0.000000 0.000000 0.047243 + Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. + Guess basis will be translated and rotated to current coordinates. + JPrj=2 DoOrth=T DoCkMO=T. + Generating alternative initial guess. + ExpMin= 8.99D-02 ExpMax= 8.26D+01 ExpMxC= 8.26D+01 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 + Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Harris En=-0.986601369887722 + Leave Link 401 at Fri Dec 4 12:52:39 2020, MaxMem= 33554432 cpu: 0.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe) + Closed shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + Two-electron integral symmetry not used. + Keep R1 ints in memory in canonical form, NReq=5071765. + IVT= 34094 IEndB= 34094 NGot= 33554432 MDV= 30431484 + LenX= 30431484 LenY= 30426143 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 2485 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + + Cycle 1 Pass 1 IDiag 1: + E=-0.890495414617382 + DIIS: error= 1.03D-03 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin=-0.890495414617382 IErMin= 1 ErrMin= 1.03D-03 + ErrMax= 1.03D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.16D-06 BMatP= 6.16D-06 + IDIUse=3 WtCom= 9.90D-01 WtEn= 1.03D-02 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 1.600 Goal= None Shift= 0.000 + GapD= 1.600 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. + RMSDP=5.96D-05 MaxDP=1.42D-03 OVMax= 2.58D-03 + + Cycle 2 Pass 1 IDiag 1: + E=-0.890508178487856 Delta-E= -0.000012763870 Rises=F Damp=F + DIIS: error= 1.56D-04 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin=-0.890508178487856 IErMin= 2 ErrMin= 1.56D-04 + ErrMax= 1.56D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.81D-07 BMatP= 6.16D-06 + IDIUse=3 WtCom= 9.98D-01 WtEn= 1.56D-03 + Coeff-Com: -0.161D+00 0.116D+01 + Coeff-En: 0.000D+00 0.100D+01 + Coeff: -0.160D+00 0.116D+01 + Gap= 0.292 Goal= None Shift= 0.000 + RMSDP=1.99D-05 MaxDP=4.49D-04 DE=-1.28D-05 OVMax= 6.88D-04 + + Cycle 3 Pass 1 IDiag 1: + E=-0.890508800680718 Delta-E= -0.000000622193 Rises=F Damp=F + DIIS: error= 1.74D-05 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin=-0.890508800680718 IErMin= 3 ErrMin= 1.74D-05 + ErrMax= 1.74D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.86D-09 BMatP= 1.81D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.267D-01-0.248D+00 0.122D+01 + Coeff: 0.267D-01-0.248D+00 0.122D+01 + Gap= 0.292 Goal= None Shift= 0.000 + RMSDP=3.88D-06 MaxDP=8.93D-05 DE=-6.22D-07 OVMax= 9.86D-05 + + Cycle 4 Pass 1 IDiag 1: + E=-0.890508811221968 Delta-E= -0.000000010541 Rises=F Damp=F + DIIS: error= 9.57D-07 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin=-0.890508811221968 IErMin= 4 ErrMin= 9.57D-07 + ErrMax= 9.57D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.48D-11 BMatP= 2.86D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.275D-02 0.289D-01-0.187D+00 0.116D+01 + Coeff: -0.275D-02 0.289D-01-0.187D+00 0.116D+01 + Gap= 0.292 Goal= None Shift= 0.000 + RMSDP=3.13D-07 MaxDP=7.47D-06 DE=-1.05D-08 OVMax= 5.62D-06 + + Cycle 5 Pass 1 IDiag 1: + E=-0.890508811261686 Delta-E= -0.000000000040 Rises=F Damp=F + DIIS: error= 4.38D-08 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin=-0.890508811261686 IErMin= 5 ErrMin= 4.38D-08 + ErrMax= 4.38D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.32D-14 BMatP= 1.48D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.228D-03-0.253D-02 0.173D-01-0.130D+00 0.112D+01 + Coeff: 0.228D-03-0.253D-02 0.173D-01-0.130D+00 0.112D+01 + Gap= 0.292 Goal= None Shift= 0.000 + RMSDP=1.11D-08 MaxDP=2.28D-07 DE=-3.97D-11 OVMax= 1.90D-07 + + Cycle 6 Pass 1 IDiag 1: + E=-0.890508811261739 Delta-E= 0.000000000000 Rises=F Damp=F + DIIS: error= 4.52D-09 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin=-0.890508811261739 IErMin= 6 ErrMin= 4.52D-09 + ErrMax= 4.52D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.82D-16 BMatP= 2.32D-14 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.305D-04 0.345D-03-0.239D-02 0.194D-01-0.203D+00 0.119D+01 + Coeff: -0.305D-04 0.345D-03-0.239D-02 0.194D-01-0.203D+00 0.119D+01 + Gap= 0.292 Goal= None Shift= 0.000 + RMSDP=7.65D-10 MaxDP=1.01D-08 DE=-5.35D-14 OVMax= 1.91D-08 + + SCF Done: E(RHF) = -0.890508811262 A.U. after 6 cycles + NFock= 6 Conv=0.77D-09 -V/T= 2.3612 + KE= 6.541875755825D-01 PE=-2.162193538432D+00 EE= 3.874201043749D-01 + Leave Link 502 at Fri Dec 4 12:52:40 2020, MaxMem= 33554432 cpu: 0.3 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) + Range of M.O.s used for correlation: 1 70 + NBasis= 70 NAE= 1 NBE= 1 NFC= 0 NFV= 0 + NROrb= 70 NOA= 1 NOB= 1 NVA= 69 NVB= 69 + + **** Warning!!: The largest alpha MO coefficient is 0.12387831D+02 + + Leave Link 801 at Fri Dec 4 12:52:40 2020, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l914.exe) + RHF ground state + Change in basis so generating new CIS guesses. + MDV= 33554432 DFT=F DoStab=F Mixed=F DoRPA=F DoScal=F NonHer=F + Keep R1, R2, and R3 ints in memory in canonical form, NReq=11207707. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 2485 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Making orbital integer symmetry assigments: + 40 initial guesses have been made. + Convergence on wavefunction: 0.001000000000000 + Davidson Disk Diagonalization: ConvIn= 1.00D-03 SkipCon=T Conv= 1.00D-03. + Max sub-space: 200 roots to seek: 40 dimension of matrix: 138 + Iteration 1 Dimension 40 NMult 0 NNew 40 + CISAX will form 40 AO SS matrices at one time. + NMat= 40 NSing= 40 JSym2X= 0. + New state 5 was old state 6 + New state 6 was old state 5 + Excitation Energies [eV] at current iteration: + Root 1 : 5.999902593434597 + Root 2 : 12.055102730799380 + Root 3 : 12.842651452947290 + Root 4 : 15.598550522274040 + Root 5 : 15.604667761641140 + Root 6 : 15.604667761641210 + Root 7 : 18.152634564238910 + Root 8 : 18.152634564238980 + Root 9 : 23.740642305435900 + Root 10 : 32.941135966698450 + Root 11 : 35.078848187710140 + Root 12 : 50.361137466474650 + Root 13 : 50.361137466474950 + Root 14 : 51.898614208651010 + Root 15 : 51.898614208651050 + Root 16 : 52.675181144272760 + Root 17 : 52.821204427572620 + Root 18 : 55.068656215642830 + Root 19 : 55.592494766527270 + Root 20 : 55.592494766527440 + Root 21 : 56.799375383677610 + Root 22 : 56.799375383677680 + Root 23 : 57.243567716251070 + Root 24 : 57.243567716251450 + Root 25 : 60.105978919767810 + Root 26 : 60.105978919767870 + Root 27 : 71.629149843627720 + Root 28 : 84.543902691738940 + Root 29 : 84.581282742658060 + Root 30 : 119.479551835728200 + Root 31 : 119.976609893028300 + Root 32 : 119.976609893029700 + Root 33 : 121.261283054864600 + Root 34 : 121.261283054866200 + Root 35 : 126.532489691573000 + Root 36 : 162.820866041775800 + Root 37 : 163.022145194550100 + Root 38 : 163.022145194550900 + Root 39 : 163.122839796807200 + Root 40 : 163.122839796808000 + Iteration 2 Dimension 63 NMult 40 NNew 23 + CISAX will form 23 AO SS matrices at one time. + NMat= 23 NSing= 23 JSym2X= 0. + Root 1 has converged. + Root 2 has converged. + Root 3 has converged. + Root 4 has converged. + New state 5 was old state 6 + Root 5 has converged. + New state 6 was old state 5 + Root 6 has converged. + Root 7 not converged, maximum delta is 0.503120880986888 + Root 8 not converged, maximum delta is 0.503120880986888 + Root 9 has converged. + Root 10 has converged. + Excitation Energies [eV] at current iteration: + Root 1 : 5.999862527875026 Change is -0.000040065559572 + Root 2 : 12.055060287009560 Change is -0.000042443789819 + Root 3 : 12.842594710336900 Change is -0.000056742610388 + Root 4 : 15.598530769085460 Change is -0.000019753188581 + Root 5 : 15.604656215813460 Change is -0.000011545827746 + Root 6 : 15.604656215813480 Change is -0.000011545827652 + Root 7 : 18.152624846788080 Change is -0.000009717450826 + Root 8 : 18.152624846788220 Change is -0.000009717450762 + Root 9 : 23.740628380895580 Change is -0.000013924540319 + Root 10 : 32.941023173992550 Change is -0.000112792705909 + Root 11 : 35.078726496409840 Change is -0.000121691300291 + Root 12 : 50.361078950076800 Change is -0.000058516397847 + Root 13 : 50.361078950077210 Change is -0.000058516397738 + Root 14 : 51.898521925041150 Change is -0.000092283609897 + Root 15 : 51.898521925041360 Change is -0.000092283609649 + Root 16 : 52.675070412139620 Change is -0.000110732133145 + Root 17 : 52.821102473031400 Change is -0.000101954541234 + Root 18 : 55.068577807322160 Change is -0.000078408320668 + Root 19 : 55.592383593219790 Change is -0.000111173307477 + Root 20 : 55.592383593219910 Change is -0.000111173307525 + Root 21 : 56.799250386343030 Change is -0.000124997334578 + Root 22 : 56.799250386343250 Change is -0.000124997334433 + Root 23 : 57.243412736764360 Change is -0.000154979486716 + Root 24 : 57.243412736764720 Change is -0.000154979486728 + Root 25 : 60.105826742120260 Change is -0.000152177647614 + Root 26 : 60.105826742120300 Change is -0.000152177647506 + Root 27 : 71.628972195992670 Change is -0.000177647635030 + Root 28 : 84.543276103943500 Change is -0.000626587795440 + Root 29 : 84.580642260098120 Change is -0.000640482559952 + Root 30 : 119.479124369431900 Change is -0.000427466296341 + Root 31 : 119.976169080733600 Change is -0.000440812294625 + Root 32 : 119.976169080735200 Change is -0.000440812294528 + Root 33 : 121.260834843573800 Change is -0.000448211290781 + Root 34 : 121.260834843575400 Change is -0.000448211290805 + Root 35 : 126.532046839572400 Change is -0.000442852000601 + Root 36 : 162.820862261195200 Change is -0.000003780580637 + Root 37 : 163.022143907834200 Change is -0.000001286716676 + Root 38 : 163.022143907834300 Change is -0.000001286715878 + Root 39 : 163.122838026646700 Change is -0.000001770160556 + Root 40 : 163.122838026646700 Change is -0.000001770161209 + Convergence achieved on expansion vectors. + *********************************************************************** + Excited states from singles matrix: + *********************************************************************** + + 1PDM for each excited state written to RWF 633 + Ground to excited state transition densities written to RWF 633 + Ground to excited state transition electric dipole moments (Au): + state X Y Z Dip. S. Osc. + 1 0.0000 0.0000 3.1320 9.8092 1.4419 + 2 0.0000 0.0000 0.0000 0.0000 0.0000 + 3 0.0000 0.0000 0.1616 0.0261 0.0082 + 4 0.0000 0.0000 0.0000 0.0000 0.0000 + 5 1.2710 -0.8130 0.0000 2.2764 0.8703 + 6 0.8130 1.2710 0.0000 2.2764 0.8703 + 7 0.0000 0.0000 0.0000 0.0000 0.0000 + 8 0.0000 0.0000 0.0000 0.0000 0.0000 + 9 0.0000 0.0000 0.4691 0.2201 0.1280 + 10 0.0000 0.0000 0.0000 0.0000 0.0000 + Ground to excited state transition velocity dipole moments (Au): + state X Y Z Dip. S. Osc. + 1 0.0000 0.0000 -0.2542 0.0646 0.1953 + 2 0.0000 0.0000 0.0000 0.0000 0.0000 + 3 0.0000 0.0000 0.1187 0.0141 0.0199 + 4 0.0000 0.0000 0.0000 0.0000 0.0000 + 5 -0.4997 0.3196 0.0000 0.3519 0.4090 + 6 -0.3196 -0.4997 0.0000 0.3519 0.4090 + 7 0.0000 0.0000 0.0000 0.0000 0.0000 + 8 0.0000 0.0000 0.0000 0.0000 0.0000 + 9 0.0000 0.0000 -0.3742 0.1400 0.1070 + 10 0.0000 0.0000 0.0000 0.0000 0.0000 + Ground to excited state transition magnetic dipole moments (Au): + state X Y Z + 1 0.0000 0.0000 0.0000 + 2 0.0000 0.0000 0.0000 + 3 0.0000 0.0000 0.0000 + 4 0.0000 0.0000 0.0000 + 5 -0.6946 -1.0859 0.0000 + 6 1.0859 -0.6946 0.0000 + 7 -0.5258 0.9179 0.0000 + 8 -0.9179 -0.5258 0.0000 + 9 0.0000 0.0000 0.0000 + 10 0.0000 0.0000 0.0000 + Ground to excited state transition velocity quadrupole moments (Au): + state XX YY ZZ XY XZ YZ + 1 0.0000 0.0000 -1.1048 0.0000 0.0000 0.0000 + 2 -0.9024 -0.9024 -0.6597 0.0000 0.0000 0.0000 + 3 0.0000 0.0000 0.5160 0.0000 0.0000 0.0000 + 4 -0.0753 -0.0753 2.3893 0.0000 0.0000 0.0000 + 5 0.0000 0.0000 0.0000 0.0000 -1.0859 0.6946 + 6 0.0000 0.0000 0.0000 0.0000 -0.6946 -1.0859 + 7 0.0000 0.0000 0.0000 0.0000 1.3154 0.7535 + 8 0.0000 0.0000 0.0000 0.0000 -0.7535 1.3154 + 9 0.0000 0.0000 -1.6266 0.0000 0.0000 0.0000 + 10 0.0205 0.0205 0.5605 0.0000 0.0000 0.0000 + <0|del|b> * + <0|del|b> * + Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss) + state XX YY ZZ R(velocity) E-M Angle + 1 0.0000 0.0000 0.0000 0.0000 90.00 + 2 0.0000 0.0000 0.0000 0.0000 90.00 + 3 0.0000 0.0000 0.0000 0.0000 90.00 + 4 0.0000 0.0000 0.0000 0.0000 90.00 + 5 0.0000 0.0000 0.0000 0.0000 90.00 + 6 0.0000 0.0000 0.0000 0.0000 90.00 + 7 0.0000 0.0000 0.0000 0.0000 90.00 + 8 0.0000 0.0000 0.0000 0.0000 90.00 + 9 0.0000 0.0000 0.0000 0.0000 90.00 + 10 0.0000 0.0000 0.0000 0.0000 90.00 + 1/2[<0|r|b>* + (<0|rxdel|b>*)*] + Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss) + state XX YY ZZ R(length) + 1 0.0000 0.0000 0.0000 0.0000 + 2 0.0000 0.0000 0.0000 0.0000 + 3 0.0000 0.0000 0.0000 0.0000 + 4 0.0000 0.0000 0.0000 0.0000 + 5 624.3178 -624.3167 0.0000 0.0004 + 6 -624.3167 624.3178 0.0000 0.0004 + 7 0.0000 0.0000 0.0000 0.0000 + 8 0.0000 0.0000 0.0000 0.0000 + 9 0.0000 0.0000 0.0000 0.0000 + 10 0.0000 0.0000 0.0000 0.0000 + 1/2[<0|del|b>* + (<0|r|b>*)*] (Au) + state X Y Z Dip. S. Osc.(frdel) + 1 0.0000 0.0000 -0.7961 0.7961 0.5307 + 2 0.0000 0.0000 0.0000 0.0000 0.0000 + 3 0.0000 0.0000 0.0192 -0.0192 -0.0128 + 4 0.0000 0.0000 0.0000 0.0000 0.0000 + 5 -0.6351 -0.2599 0.0000 0.8950 0.5966 + 6 -0.2599 -0.6351 0.0000 0.8950 0.5966 + 7 0.0000 0.0000 0.0000 0.0000 0.0000 + 8 0.0000 0.0000 0.0000 0.0000 0.0000 + 9 0.0000 0.0000 -0.1756 0.1756 0.1170 + 10 0.0000 0.0000 0.0000 0.0000 0.0000 + + Excitation energies and oscillator strengths: + + Excited state symmetry could not be determined. + Excited State 1: Singlet-?Sym 5.9999 eV 206.65 nm f=1.4419 =0.000 + 1 -> 2 0.70004 + + Excited state symmetry could not be determined. + Excited State 2: Singlet-?Sym 12.0551 eV 102.85 nm f=0.0000 =0.000 + 1 -> 3 0.70640 + + Excited state symmetry could not be determined. + Excited State 3: Singlet-?Sym 12.8426 eV 96.54 nm f=0.0082 =0.000 + 1 -> 4 0.69998 + + Excited state symmetry could not be determined. + Excited State 4: Singlet-?Sym 15.5985 eV 79.48 nm f=0.0000 =0.000 + 1 -> 7 0.70609 + + Excited state symmetry could not be determined. + Excited State 5: Singlet-?Sym 15.6047 eV 79.45 nm f=0.8703 =0.000 + 1 -> 6 0.70633 + + Excited state symmetry could not be determined. + Excited State 6: Singlet-?Sym 15.6047 eV 79.45 nm f=0.8703 =0.000 + 1 -> 5 0.70633 + + Excited state symmetry could not be determined. + Excited State 7: Singlet-?Sym 18.1526 eV 68.30 nm f=0.0000 =0.000 + 1 -> 8 0.67079 + 1 -> 9 0.22338 + + Excited state symmetry could not be determined. + Excited State 8: Singlet-?Sym 18.1526 eV 68.30 nm f=0.0000 =0.000 + 1 -> 8 -0.22338 + 1 -> 9 0.67079 + + Excited state symmetry could not be determined. + Excited State 9: Singlet-?Sym 23.7406 eV 52.22 nm f=0.1280 =0.000 + 1 -> 10 0.70567 + + Excited state symmetry could not be determined. + Excited State 10: Singlet-?Sym 32.9410 eV 37.64 nm f=0.0000 =0.000 + 1 -> 11 0.70650 + This state for optimization and/or second-order correction. + Total Energy, E(CIS) = 0.320051568280 + Copying the excited state density for this state as the 1-particle RhoCI density. + SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 10 LETran= 190. + Leave Link 914 at Fri Dec 4 12:52:42 2020, MaxMem= 33554432 cpu: 0.6 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) + Windowed orbitals will be sorted by symmetry type. + Range of M.O.s used for correlation: 1 70 + NBasis= 70 NAE= 1 NBE= 1 NFC= 0 NFV= 0 + NROrb= 70 NOA= 1 NOB= 1 NVA= 69 NVB= 69 + + **** Warning!!: The largest alpha MO coefficient is 0.12387831D+02 + + Leave Link 801 at Fri Dec 4 12:52:43 2020, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe) + Closed-shell transformation, MDV= 33554432 ITran=4 ISComp=1. + Semi-Direct transformation. + ModeAB= 2 MOrb= 1 LenV= 33275949 + LASXX= 166635 LTotXX= 166635 LenRXX= 166635 + LTotAB= 173881 MaxLAS= 173950 LenRXY= 173950 + NonZer= 333270 LenScr= 917504 LnRSAI= 0 + LnScr1= 0 LExtra= 0 Total= 1258089 + MaxDsk= -1 SrtSym= F ITran= 4 + DoSDTr: NPSUse= 1 + JobTyp=0 Pass 1: I= 1 to 1. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Complete sort for second half transformation. + Second half transformation complete. + Spin components of T(2) and E(2): + alpha-alpha T2 = 0.0000000000D+00 E2= 0.0000000000D+00 + alpha-beta T2 = 0.8206857654D-01 E2= -0.6340444385D-01 + beta-beta T2 = 0.0000000000D+00 E2= 0.0000000000D+00 + ANorm= 0.1040225253D+01 + E2 = -0.6340444385D-01 EUMP2 = -0.95391325511012D+00 + Leave Link 804 at Fri Dec 4 12:52:43 2020, MaxMem= 33554432 cpu: 0.3 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe) + CIDS: MDV= 33554432. + IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0 + Using DD3R+UMP44R for 1st iteration, S=T. + Using DD4RQ for 2nd and later iterations. + Keep R2 and R3 ints in memory in canonical form, NReq=8119048. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 2485 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Coupled Cluster theory with single and double substitutions + =========================================================== + Iterations= 50 Convergence= 0.100D-07 + Iteration Nr. 1 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + MP4(R+Q)= 0.52035125D-02 + Maximum subspace dimension= 5 + Norm of the A-vectors is 1.5639255D-01 conv= 1.00D-06. + RLE energy= -0.0937263865 + E3= -0.25843060D-01 EUMP3= -0.97975631486D+00 + E4(DQ)= -0.14749749D-01 UMP4(DQ)= -0.99450606430D+00 + E4(SDQ)= -0.18282142D-01 UMP4(SDQ)= -0.99803845710D+00 + VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: + DE(Corr)= -0.83917144E-01 E(Corr)= -0.97442595545 + NORM(A)= 0.11184529D+01 + Iteration Nr. 2 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Norm of the A-vectors is 8.0634084D-02 conv= 1.00D-06. + RLE energy= -0.1252291103 + DE(Corr)= -0.10678256 E(CORR)= -0.99729137123 Delta=-2.29D-02 + NORM(A)= 0.12233585D+01 + Iteration Nr. 3 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Norm of the A-vectors is 2.4452550D-02 conv= 1.00D-06. + RLE energy= -0.1160350344 + DE(Corr)= -0.12059858 E(CORR)= -1.0111073962 Delta=-1.38D-02 + NORM(A)= 0.11925830D+01 + Iteration Nr. 4 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Norm of the A-vectors is 9.9812614D-03 conv= 1.00D-06. + RLE energy= -0.1197816988 + DE(Corr)= -0.11766270 E(CORR)= -1.0081715100 Delta= 2.94D-03 + NORM(A)= 0.12064346D+01 + Iteration Nr. 5 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Norm of the A-vectors is 2.9413567D-03 conv= 1.00D-06. + RLE energy= -0.1189047871 + DE(Corr)= -0.11934260 E(CORR)= -1.0098514069 Delta=-1.68D-03 + NORM(A)= 0.12030563D+01 + Iteration Nr. 6 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Norm of the A-vectors is 2.1768821D-04 conv= 1.00D-06. + RLE energy= -0.1189599777 + DE(Corr)= -0.11893464 E(CORR)= -1.0094434511 Delta= 4.08D-04 + NORM(A)= 0.12032723D+01 + Iteration Nr. 7 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Norm of the A-vectors is 3.2966795D-05 conv= 1.00D-06. + RLE energy= -0.1189688370 + DE(Corr)= -0.11896556 E(CORR)= -1.0094743663 Delta=-3.09D-05 + NORM(A)= 0.12033008D+01 + Iteration Nr. 8 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Norm of the A-vectors is 4.6644098D-06 conv= 1.00D-06. + RLE energy= -0.1189690985 + DE(Corr)= -0.11896898 E(CORR)= -1.0094777960 Delta=-3.43D-06 + NORM(A)= 0.12033012D+01 + Iteration Nr. 9 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Norm of the A-vectors is 9.4426457D-07 conv= 1.00D-06. + RLE energy= -0.1189691853 + DE(Corr)= -0.11896916 E(CORR)= -1.0094779690 Delta=-1.73D-07 + NORM(A)= 0.12033014D+01 + Iteration Nr. 10 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Norm of the A-vectors is 2.1063825D-07 conv= 1.00D-06. + RLE energy= -0.1189692491 + DE(Corr)= -0.11896921 E(CORR)= -1.0094780181 Delta=-4.91D-08 + NORM(A)= 0.12033017D+01 + Iteration Nr. 11 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Norm of the A-vectors is 6.7594091D-08 conv= 1.00D-06. + RLE energy= -0.1189692270 + DE(Corr)= -0.11896924 E(CORR)= -1.0094780495 Delta=-3.13D-08 + NORM(A)= 0.12033016D+01 + Iteration Nr. 12 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Norm of the A-vectors is 1.7342407D-08 conv= 1.00D-06. + RLE energy= -0.1189692335 + DE(Corr)= -0.11896923 E(CORR)= -1.0094780410 Delta= 8.49D-09 + NORM(A)= 0.12033016D+01 + CI/CC converged in 12 iterations to DelEn= 8.49D-09 Conv= 1.00D-08 ErrA1= 1.73D-08 Conv= 1.00D-06 + Dominant configurations: + *********************** + Spin Case I J A B Value + ABAB 1 1 2 2 -0.612082D+00 + ABAB 1 1 2 4 -0.143682D+00 + ABAB 1 1 4 2 -0.143682D+00 + Largest amplitude= 6.12D-01 + + Z-AMPLITUDE ITERATIONS + + + ====================================== + + EOM-CCSD + + ====================================== + + Processing Closed Shell Singlets + + ***************************************************** + Starting Irrep 1 + Dimension of the space: + Singles AA= 69, Singles BB= 69, Doubles AA= 0, + Doubles AB= 4761, Doubles BB= 0, Total= 4830 + EnOnly = T DoTwo = F, DoSame = F, DoRgt = T, DoLft = F, DoTrip = F, + MSek = 10, InMSek = 10, MConv = 10, MaxMI = 200, Conv = 1.00D-05 + + Right Eigenvector. + + Vector Nr. 1 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 2 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 3 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 4 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 5 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 6 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 7 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 8 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 9 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 10 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 10, NOld= 0, NNew= 10 + Right eigenvalues (eV) at iteration 1 + Root 1 = 9.413875222368 + Root 2 = 15.064372716937 + Root 3 = 16.192411045948 + Root 4 = 18.673001097122 + Root 5 = 18.673001097122 + Root 6 = 18.714100155872 + Root 7 = 21.294933068171 + Root 8 = 21.294933068172 + Root 9 = 26.928185363968 + Root 10 = 36.225767750023 + Right complex eigenvalues found among the MSek states: 2 + Norms of the Right Residuals + Root I= 1 Norm= 4.49D-01 Max= 1.15D-01 + Root I= 2 Norm= 3.77D-01 Max= 1.20D-01 + Root I= 3 Norm= 4.64D-01 Max= 1.24D-01 + Root I= 4 Norm= 3.45D-01 Max= 1.48D-01 + Root I= 5 Norm= 3.45D-01 Max= 1.38D-01 + Root I= 6 Norm= 3.83D-01 Max= 1.45D-01 + Root I= 7 Norm= 3.59D-01 Max= 1.11D-01 + Root I= 8 Norm= 3.59D-01 Max= 1.12D-01 + Root I= 9 Norm= 3.82D-01 Max= 1.41D-01 + Root I= 10 Norm= 5.51D-01 Max= 1.60D-01 + Root I= 11 Norm= 8.09D-01 Max= 5.99D-01 + Root I= 12 Norm= 8.09D-01 Max= 6.54D-01 + New vectors created: 12 + + Right Eigenvector. + + Vector Nr. 11 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 12 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 13 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 14 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 15 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 16 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 17 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 18 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 19 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 20 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 21 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 22 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 22, NOld= 10, NNew= 12 + Right eigenvalues (eV) at iteration 2 + Root 1 = 7.983626462791 + Root 2 = 9.043887349820 + Root 3 = 13.540431330669 + Root 4 = 15.039638851465 + Root 5 = 16.577853861841 + Root 6 = 16.577853861841 + Root 7 = 17.320495911572 + Root 8 = 17.320495911572 + Root 9 = 18.069539641437 + Root 10 = 19.958927128774 + Right complex eigenvalues found among the MSek states: 2 + Norms of the Right Residuals + Root I= 1 Norm= 1.63D-01 Max= 2.74D-02 + Root I= 2 Norm= 2.33D-01 Max= 3.71D-02 + Root I= 3 Norm= 2.40D-01 Max= 5.78D-02 + Root I= 4 Norm= 3.49D-01 Max= 8.03D-02 + Root I= 5 Norm= 1.09D-01 Max= 5.32D-02 + Root I= 6 Norm= 1.09D-01 Max= 5.36D-02 + Root I= 7 Norm= 3.09D-01 Max= 4.99D-02 + Root I= 8 Norm= 3.10D-01 Max= 4.97D-02 + Root I= 9 Norm= 1.82D-01 Max= 3.77D-02 + Root I= 10 Norm= 2.75D-01 Max= 6.68D-02 + Root I= 11 Norm= 6.70D-01 Max= 5.37D-01 + Root I= 12 Norm= 6.70D-01 Max= 4.67D-01 + New vectors created: 12 + + Right Eigenvector. + + Vector Nr. 23 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 24 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 25 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 26 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 27 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 28 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 29 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 30 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 31 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 32 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 33 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 34 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 34, NOld= 22, NNew= 12 + Right eigenvalues (eV) at iteration 3 + Root 1 = 7.903485850616 + Root 2 = 8.388786873349 + Root 3 = 13.014131661481 + Root 4 = 13.396910598745 + Root 5 = 16.383581462686 + Root 6 = 16.383581462686 + Root 7 = 16.495808442567 + Root 8 = 16.495808442567 + Root 9 = 17.848697628492 + Root 10 = 18.680543211203 + Right complex eigenvalues found among the MSek states: 2 + Norms of the Right Residuals + Root I= 1 Norm= 4.36D-02 Max= 1.55D-02 + Root I= 2 Norm= 4.41D-02 Max= 7.31D-03 + Root I= 3 Norm= 8.20D-02 Max= 1.66D-02 + Root I= 4 Norm= 1.40D-01 Max= 2.48D-02 + Root I= 5 Norm= 2.91D-02 Max= 8.19D-03 + Root I= 6 Norm= 2.91D-02 Max= 8.28D-03 + Root I= 7 Norm= 7.45D-02 Max= 1.36D-02 + Root I= 8 Norm= 7.10D-02 Max= 1.27D-02 + Root I= 9 Norm= 5.22D-02 Max= 9.95D-03 + Root I= 10 Norm= 1.65D-01 Max= 3.36D-02 + Root I= 11 Norm= 6.18D-01 Max= 4.39D-01 + Root I= 12 Norm= 6.18D-01 Max= 4.59D-01 + New vectors created: 12 + + Right Eigenvector. + + Vector Nr. 35 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 36 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 37 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 38 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 39 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 40 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 41 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 42 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 43 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 44 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 45 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 46 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 46, NOld= 34, NNew= 12 + Right eigenvalues (eV) at iteration 4 + Root 1 = 7.891212156760 + Root 2 = 8.360784969754 + Root 3 = 12.980920274598 + Root 4 = 13.207598105502 + Root 5 = 16.371689206343 + Root 6 = 16.371689206343 + Root 7 = 16.454561790234 + Root 8 = 16.454561790234 + Root 9 = 17.820932782555 + Root 10 = 18.356106115148 + Right complex eigenvalues found among the MSek states: 2 + Norms of the Right Residuals + Root I= 1 Norm= 6.61D-03 Max= 1.14D-03 + Root I= 2 Norm= 7.81D-03 Max= 1.68D-03 + Root I= 3 Norm= 1.84D-02 Max= 3.97D-03 + Root I= 4 Norm= 3.43D-02 Max= 5.20D-03 + Root I= 5 Norm= 7.28D-03 Max= 1.74D-03 + Root I= 6 Norm= 7.28D-03 Max= 1.55D-03 + Root I= 7 Norm= 5.12D-02 Max= 1.11D-02 + Root I= 8 Norm= 5.34D-02 Max= 1.17D-02 + Root I= 9 Norm= 1.62D-02 Max= 3.71D-03 + Root I= 10 Norm= 6.92D-02 Max= 1.06D-02 + Root I= 11 Norm= 7.30D-01 Max= 5.55D-01 + Root I= 12 Norm= 7.30D-01 Max= 4.96D-01 + New vectors created: 12 + + Right Eigenvector. + + Vector Nr. 47 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 48 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 49 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 50 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 51 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 52 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 53 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 54 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 55 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 56 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 57 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 58 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 58, NOld= 46, NNew= 12 + Right eigenvalues (eV) at iteration 5 + Root 1 = 7.892200820588 + Root 2 = 8.358282111153 + Root 3 = 12.976014315598 + Root 4 = 13.190431950424 + Root 5 = 16.367803743651 + Root 6 = 16.367803743651 + Root 7 = 16.441348317423 + Root 8 = 16.441348317444 + Root 9 = 17.814561171341 + Root 10 = 18.332552390061 + Right complex eigenvalues found among the MSek states: 2 + Norms of the Right Residuals + Root I= 1 Norm= 1.07D-03 Max= 1.55D-04 + Root I= 2 Norm= 1.20D-03 Max= 3.18D-04 + Root I= 3 Norm= 2.89D-03 Max= 5.09D-04 + Root I= 4 Norm= 6.73D-03 Max= 1.15D-03 + Root I= 5 Norm= 1.11D-03 Max= 2.78D-04 + Root I= 6 Norm= 1.11D-03 Max= 2.79D-04 + Root I= 7 Norm= 4.31D-03 Max= 5.77D-04 + Root I= 8 Norm= 4.31D-03 Max= 5.70D-04 + Root I= 9 Norm= 3.45D-03 Max= 7.92D-04 + Root I= 10 Norm= 1.27D-02 Max= 2.29D-03 + Root I= 11 Norm= 6.15D-01 Max= 4.52D-01 + Root I= 12 Norm= 6.15D-01 Max= 4.48D-01 + New vectors created: 12 + + Right Eigenvector. + + Vector Nr. 59 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 60 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 61 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 62 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 63 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 64 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 65 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 66 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 67 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 68 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 69 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 70 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 70, NOld= 58, NNew= 12 + Right eigenvalues (eV) at iteration 6 + Root 1 = 7.892310849420 + Root 2 = 8.358278874999 + Root 3 = 12.975468254061 + Root 4 = 13.187152925020 + Root 5 = 16.367463563711 + Root 6 = 16.367463563711 + Root 7 = 16.440143036968 + Root 8 = 16.440143036968 + Root 9 = 17.813788925992 + Root 10 = 18.334588748275 + Right complex eigenvalues found among the MSek states: 2 + Norms of the Right Residuals + Root I= 1 Norm= 1.26D-04 Max= 1.73D-05 + Root I= 2 Norm= 1.06D-04 Max= 3.82D-05 + Root I= 3 Norm= 4.12D-04 Max= 5.16D-05 + Root I= 4 Norm= 1.29D-03 Max= 2.54D-04 + Root I= 5 Norm= 1.43D-04 Max= 2.28D-05 + Root I= 6 Norm= 1.43D-04 Max= 2.13D-05 + Root I= 7 Norm= 9.73D-04 Max= 1.76D-04 + Root I= 8 Norm= 1.11D-03 Max= 1.79D-04 + Root I= 9 Norm= 6.62D-04 Max= 1.53D-04 + Root I= 10 Norm= 2.38D-03 Max= 3.31D-04 + Root I= 11 Norm= 6.25D-01 Max= 4.77D-01 + Root I= 12 Norm= 6.25D-01 Max= 4.34D-01 + New vectors created: 12 + + Right Eigenvector. + + Vector Nr. 71 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 72 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 73 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 74 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 75 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 76 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 77 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 78 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 79 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 80 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 81 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 82 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 82, NOld= 70, NNew= 12 + Right eigenvalues (eV) at iteration 7 + Root 1 = 7.892321121844 + Root 2 = 8.358311634554 + Root 3 = 12.975415172215 + Root 4 = 13.186929954094 + Root 5 = 16.367475855196 + Root 6 = 16.367475855196 + Root 7 = 16.439969464354 + Root 8 = 16.439969464354 + Root 9 = 17.813701040741 + Root 10 = 18.334586864159 + Right complex eigenvalues found among the MSek states: 2 + Norms of the Right Residuals + Root I= 1 Norm= 1.64D-05 Max= 2.44D-06 + Root I= 2 Norm= 2.08D-05 Max= 7.25D-06 + Root I= 3 Norm= 5.38D-05 Max= 7.43D-06 + Root I= 4 Norm= 2.00D-04 Max= 3.27D-05 + Root I= 5 Norm= 1.33D-05 Max= 2.33D-06 + Root I= 6 Norm= 1.33D-05 Max= 2.54D-06 + Root I= 7 Norm= 1.29D-04 Max= 1.83D-05 + Root I= 8 Norm= 1.29D-04 Max= 1.83D-05 + Root I= 9 Norm= 1.65D-04 Max= 2.34D-05 + Root I= 10 Norm= 3.41D-04 Max= 5.55D-05 + Root I= 11 Norm= 7.11D-01 Max= 5.54D-01 + Root I= 12 Norm= 7.11D-01 Max= 4.25D-01 + New vectors created: 12 + + Right Eigenvector. + + Vector Nr. 83 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 84 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 85 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 86 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 87 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 88 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 89 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 90 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 91 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 92 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 93 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 94 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 94, NOld= 82, NNew= 12 + Right eigenvalues (eV) at iteration 8 + Root 1 = 7.892321749192 + Root 2 = 8.358315023614 + Root 3 = 12.975414664315 + Root 4 = 13.186909176003 + Root 5 = 16.367476618965 + Root 6 = 16.367476618965 + Root 7 = 16.439957445771 + Root 8 = 16.439957445771 + Root 9 = 17.813684695703 + Root 10 = 18.334589436549 + Norms of the Right Residuals + Root I= 1 Norm= 1.70D-06 Max= 3.21D-07 + Root I= 2 Norm= 2.51D-06 Max= 3.60D-07 + Root I= 3 Norm= 7.65D-06 Max= 1.59D-06 + Root I= 4 Norm= 3.05D-05 Max= 7.03D-06 + Root I= 5 Norm= 1.30D-06 Max= 2.15D-07 + Root I= 6 Norm= 1.29D-06 Max= 2.27D-07 + Root I= 7 Norm= 2.70D-05 Max= 3.60D-06 + Root I= 8 Norm= 2.73D-05 Max= 3.69D-06 + Root I= 9 Norm= 3.28D-05 Max= 6.69D-06 + Root I= 10 Norm= 5.27D-05 Max= 9.28D-06 + New vectors created: 8 + + Right Eigenvector. + + Vector Nr. 95 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 96 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 97 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 98 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 99 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 100 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 101 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 102 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 102, NOld= 94, NNew= 8 + Right eigenvalues (eV) at iteration 9 + Root 1 = 7.892321762682 + Root 2 = 8.358315009050 + Root 3 = 12.975414851889 + Root 4 = 13.186910333079 + Root 5 = 16.367476700973 + Root 6 = 16.367476700973 + Root 7 = 16.439957373099 + Root 8 = 16.439957373099 + Root 9 = 17.813684395947 + Root 10 = 18.334580256027 + Norms of the Right Residuals + Root I= 1 Norm= 1.47D-06 Max= 2.20D-07 + Root I= 2 Norm= 3.95D-07 Max= 7.31D-08 + Root I= 3 Norm= 3.55D-06 Max= 5.21D-07 + Root I= 4 Norm= 3.15D-06 Max= 5.25D-07 + Root I= 5 Norm= 2.66D-07 Max= 4.80D-08 + Root I= 6 Norm= 2.08D-07 Max= 2.59D-08 + Root I= 7 Norm= 6.84D-06 Max= 8.90D-07 + Root I= 8 Norm= 7.04D-06 Max= 9.11D-07 + Root I= 9 Norm= 5.89D-06 Max= 1.25D-06 + Root I= 10 Norm= 7.54D-06 Max= 1.17D-06 + New vectors created: 5 + + Right Eigenvector. + + Vector Nr. 103 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 104 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 105 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 106 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 107 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 107, NOld= 102, NNew= 5 + Right eigenvalues (eV) at iteration 10 + Root 1 = 7.892321760648 + Root 2 = 8.358315009050 + Root 3 = 12.975414931003 + Root 4 = 13.186910333079 + Root 5 = 16.367476705211 + Root 6 = 16.367476705908 + Root 7 = 16.439958071732 + Root 8 = 16.439958071796 + Root 9 = 17.813684395947 + Root 10 = 18.334578803182 + Norms of the Right Residuals + Root I= 1 Norm= 1.42D-06 Max= 2.06D-07 + Root I= 2 Norm= 3.95D-07 Max= 7.31D-08 + Root I= 3 Norm= 3.43D-06 Max= 4.70D-07 + Root I= 4 Norm= 3.15D-06 Max= 5.25D-07 + Root I= 5 Norm= 1.75D-07 Max= 2.92D-08 + Root I= 6 Norm= 1.54D-07 Max= 2.14D-08 + Root I= 7 Norm= 2.66D-06 Max= 5.46D-07 + Root I= 8 Norm= 2.68D-06 Max= 5.25D-07 + Root I= 9 Norm= 5.89D-06 Max= 1.25D-06 + Root I= 10 Norm= 1.10D-06 Max= 1.99D-07 + New vectors created: 4 + + Right Eigenvector. + + Vector Nr. 108 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 109 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 110 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 111 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 111, NOld= 107, NNew= 4 + Right eigenvalues (eV) at iteration 11 + Root 1 = 7.892321760649 + Root 2 = 8.358315009050 + Root 3 = 12.975414931003 + Root 4 = 13.186910333079 + Root 5 = 16.367476704123 + Root 6 = 16.367476705809 + Root 7 = 16.439958267085 + Root 8 = 16.439958275924 + Root 9 = 17.813684395947 + Root 10 = 18.334578803182 + Norms of the Right Residuals + Root I= 1 Norm= 1.42D-06 Max= 2.06D-07 + Root I= 2 Norm= 3.95D-07 Max= 7.31D-08 + Root I= 3 Norm= 3.43D-06 Max= 4.70D-07 + Root I= 4 Norm= 3.15D-06 Max= 5.25D-07 + Root I= 5 Norm= 1.80D-07 Max= 3.39D-08 + Root I= 6 Norm= 1.47D-07 Max= 2.42D-08 + Root I= 7 Norm= 3.67D-07 Max= 8.31D-08 + Root I= 8 Norm= 1.69D-07 Max= 3.00D-08 + Root I= 9 Norm= 5.89D-06 Max= 1.25D-06 + Root I= 10 Norm= 1.10D-06 Max= 1.99D-07 + New vectors created: 3 + + Right Eigenvector. + + Vector Nr. 112 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 113 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 114 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 114, NOld= 111, NNew= 3 + Right eigenvalues (eV) at iteration 12 + Root 1 = 7.892321760649 + Root 2 = 8.358315009050 + Root 3 = 12.975414931003 + Root 4 = 13.186910333079 + Root 5 = 16.367476705023 + Root 6 = 16.367476705780 + Root 7 = 16.439958304008 + Root 8 = 16.439958305411 + Root 9 = 17.813684395947 + Root 10 = 18.334578803182 + Norms of the Right Residuals + Root I= 1 Norm= 1.42D-06 Max= 2.06D-07 + Root I= 2 Norm= 3.95D-07 Max= 7.31D-08 + Root I= 3 Norm= 3.43D-06 Max= 4.70D-07 + Root I= 4 Norm= 3.15D-06 Max= 5.25D-07 + Root I= 5 Norm= 1.63D-07 Max= 2.21D-08 + Root I= 6 Norm= 1.47D-07 Max= 2.37D-08 + Root I= 7 Norm= 1.09D-07 Max= 1.10D-08 + Root I= 8 Norm= 1.20D-07 Max= 2.34D-08 + Root I= 9 Norm= 5.89D-06 Max= 1.25D-06 + Root I= 10 Norm= 1.10D-06 Max= 1.99D-07 + New vectors created: 3 + + Right Eigenvector. + + Vector Nr. 115 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 116 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 117 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 117, NOld= 114, NNew= 3 + Right eigenvalues (eV) at iteration 13 + Root 1 = 7.892321760649 + Root 2 = 8.358315009050 + Root 3 = 12.975414931003 + Root 4 = 13.186910333080 + Root 5 = 16.367476705256 + Root 6 = 16.367476705820 + Root 7 = 16.439958304482 + Root 8 = 16.439958305627 + Root 9 = 17.813684395947 + Root 10 = 18.334578803182 + Norms of the Right Residuals + Root I= 1 Norm= 1.42D-06 Max= 2.06D-07 + Root I= 2 Norm= 3.95D-07 Max= 7.31D-08 + Root I= 3 Norm= 3.43D-06 Max= 4.70D-07 + Root I= 4 Norm= 3.15D-06 Max= 5.25D-07 + Root I= 5 Norm= 1.61D-07 Max= 2.20D-08 + Root I= 6 Norm= 1.45D-07 Max= 2.24D-08 + Root I= 7 Norm= 1.20D-07 Max= 2.50D-08 + Root I= 8 Norm= 1.04D-07 Max= 1.10D-08 + Root I= 9 Norm= 5.89D-06 Max= 1.25D-06 + Root I= 10 Norm= 1.10D-06 Max= 1.99D-07 + New vectors created: 3 + + Right Eigenvector. + + Vector Nr. 118 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 119 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 120 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 120, NOld= 117, NNew= 3 + Right eigenvalues (eV) at iteration 14 + Root 1 = 7.892321760649 + Root 2 = 8.358315009050 + Root 3 = 12.975414931003 + Root 4 = 13.186910333080 + Root 5 = 16.367476705352 + Root 6 = 16.367476705737 + Root 7 = 16.439958305705 + Root 8 = 16.439958305705 + Root 9 = 17.813684395947 + Root 10 = 18.334578803182 + Norms of the Right Residuals + Root I= 1 Norm= 1.42D-06 Max= 2.06D-07 + Root I= 2 Norm= 3.95D-07 Max= 7.31D-08 + Root I= 3 Norm= 3.43D-06 Max= 4.70D-07 + Root I= 4 Norm= 3.15D-06 Max= 5.25D-07 + Root I= 5 Norm= 1.70D-07 Max= 2.90D-08 + Root I= 6 Norm= 1.53D-07 Max= 2.50D-08 + Root I= 7 Norm= 1.05D-07 Max= 1.08D-08 + Root I= 8 Norm= 1.15D-07 Max= 2.37D-08 + Root I= 9 Norm= 5.89D-06 Max= 1.25D-06 + Root I= 10 Norm= 1.10D-06 Max= 1.99D-07 + New vectors created: 1 + + Right Eigenvector. + + Vector Nr. 121 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 121, NOld= 120, NNew= 1 + Right eigenvalues (eV) at iteration 15 + Root 1 = 7.892321760649 + Root 2 = 8.358315009050 + Root 3 = 12.975414931003 + Root 4 = 13.186910333079 + Root 5 = 16.367476705258 + Root 6 = 16.367476705700 + Root 7 = 16.439958305705 + Root 8 = 16.439958305705 + Root 9 = 17.813684395947 + Root 10 = 18.334578803182 + Norms of the Right Residuals + Root I= 1 Norm= 1.42D-06 Max= 2.06D-07 + Root I= 2 Norm= 3.95D-07 Max= 7.31D-08 + Root I= 3 Norm= 3.43D-06 Max= 4.70D-07 + Root I= 4 Norm= 3.15D-06 Max= 5.25D-07 + Root I= 5 Norm= 1.74D-07 Max= 3.15D-08 + Root I= 6 Norm= 1.58D-07 Max= 2.52D-08 + Root I= 7 Norm= 1.06D-07 Max= 1.74D-08 + Root I= 8 Norm= 1.10D-07 Max= 1.89D-08 + Root I= 9 Norm= 5.89D-06 Max= 1.25D-06 + Root I= 10 Norm= 1.10D-06 Max= 1.99D-07 + New vectors created: 1 + + Right Eigenvector. + + Vector Nr. 122 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 122, NOld= 121, NNew= 1 + Right eigenvalues (eV) at iteration 16 + Root 1 = 7.892321760649 + Root 2 = 8.358315009050 + Root 3 = 12.975414931003 + Root 4 = 13.186910333080 + Root 5 = 16.367476705473 + Root 6 = 16.367476705473 + Root 7 = 16.439958305705 + Root 8 = 16.439958305705 + Root 9 = 17.813684395947 + Root 10 = 18.334578803182 + Norms of the Right Residuals + Root I= 1 Norm= 1.42D-06 Max= 2.06D-07 + Root I= 2 Norm= 3.95D-07 Max= 7.31D-08 + Root I= 3 Norm= 3.43D-06 Max= 4.70D-07 + Root I= 4 Norm= 3.15D-06 Max= 5.25D-07 + Root I= 5 Norm= 1.78D-07 Max= 3.08D-08 + Root I= 6 Norm= 3.13D-07 Max= 5.44D-08 + Root I= 7 Norm= 1.16D-07 Max= 2.33D-08 + Root I= 8 Norm= 1.10D-07 Max= 1.17D-08 + Root I= 9 Norm= 5.89D-06 Max= 1.25D-06 + Root I= 10 Norm= 1.10D-06 Max= 1.99D-07 + New vectors created: 2 + + Right Eigenvector. + + Vector Nr. 123 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 124 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 124, NOld= 122, NNew= 2 + Right eigenvalues (eV) at iteration 17 + Root 1 = 7.892321760648 + Root 2 = 8.358315009050 + Root 3 = 12.975414931003 + Root 4 = 13.186910333079 + Root 5 = 16.367476705535 + Root 6 = 16.367476705535 + Root 7 = 16.439958305705 + Root 8 = 16.439958305705 + Root 9 = 17.813684395947 + Root 10 = 18.334578803182 + Norms of the Right Residuals + Root I= 1 Norm= 1.42D-06 Max= 2.06D-07 + Root I= 2 Norm= 3.95D-07 Max= 7.31D-08 + Root I= 3 Norm= 3.43D-06 Max= 4.70D-07 + Root I= 4 Norm= 3.15D-06 Max= 5.25D-07 + Root I= 5 Norm= 1.14D-07 Max= 2.19D-08 + Root I= 6 Norm= 1.27D-07 Max= 2.74D-08 + Root I= 7 Norm= 1.41D-07 Max= 2.62D-08 + Root I= 8 Norm= 1.40D-07 Max= 1.65D-08 + Root I= 9 Norm= 5.89D-06 Max= 1.25D-06 + Root I= 10 Norm= 1.10D-06 Max= 1.99D-07 + New vectors created: 2 + + Right Eigenvector. + + Vector Nr. 125 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 126 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 126, NOld= 124, NNew= 2 + Right eigenvalues (eV) at iteration 18 + Root 1 = 7.892321760649 + Root 2 = 8.358315009050 + Root 3 = 12.975414931003 + Root 4 = 13.186910333079 + Root 5 = 16.367476705535 + Root 6 = 16.367476705535 + Root 7 = 16.439958305578 + Root 8 = 16.439958306269 + Root 9 = 17.813684395947 + Root 10 = 18.334578803182 + Norms of the Right Residuals + Root I= 1 Norm= 1.42D-06 Max= 2.06D-07 + Root I= 2 Norm= 3.95D-07 Max= 7.31D-08 + Root I= 3 Norm= 3.43D-06 Max= 4.70D-07 + Root I= 4 Norm= 3.15D-06 Max= 5.25D-07 + Root I= 5 Norm= 9.12D-08 Max= 1.74D-08 + Root I= 6 Norm= 1.56D-07 Max= 2.86D-08 + Root I= 7 Norm= 9.44D-08 Max= 1.02D-08 + Root I= 8 Norm= 1.10D-07 Max= 2.44D-08 + Root I= 9 Norm= 5.89D-06 Max= 1.25D-06 + Root I= 10 Norm= 1.10D-06 Max= 1.99D-07 + New vectors created: 1 + + Right Eigenvector. + + Vector Nr. 127 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 127, NOld= 126, NNew= 1 + Right eigenvalues (eV) at iteration 19 + Root 1 = 7.892321760649 + Root 2 = 8.358315009050 + Root 3 = 12.975414931003 + Root 4 = 13.186910333079 + Root 5 = 16.367476705529 + Root 6 = 16.367476705529 + Root 7 = 16.439958305578 + Root 8 = 16.439958306269 + Root 9 = 17.813684395947 + Root 10 = 18.334578803182 + Norms of the Right Residuals + Root I= 1 Norm= 1.42D-06 Max= 2.06D-07 + Root I= 2 Norm= 3.95D-07 Max= 7.31D-08 + Root I= 3 Norm= 3.43D-06 Max= 4.70D-07 + Root I= 4 Norm= 3.15D-06 Max= 5.25D-07 + Root I= 5 Norm= 1.02D-07 Max= 1.98D-08 + Root I= 6 Norm= 1.54D-07 Max= 2.83D-08 + Root I= 7 Norm= 9.44D-08 Max= 1.02D-08 + Root I= 8 Norm= 1.10D-07 Max= 2.44D-08 + Root I= 9 Norm= 5.89D-06 Max= 1.25D-06 + Root I= 10 Norm= 1.10D-06 Max= 1.99D-07 + New vectors created: 1 + + Right Eigenvector. + + Vector Nr. 128 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 128, NOld= 127, NNew= 1 + Right eigenvalues (eV) at iteration 20 + Root 1 = 7.892321760649 + Root 2 = 8.358315009050 + Root 3 = 12.975414931003 + Root 4 = 13.186910333079 + Root 5 = 16.367476705469 + Root 6 = 16.367476705469 + Root 7 = 16.439958305578 + Root 8 = 16.439958306269 + Root 9 = 17.813684395947 + Root 10 = 18.334578803182 + Norms of the Right Residuals + Root I= 1 Norm= 1.42D-06 Max= 2.06D-07 + Root I= 2 Norm= 3.95D-07 Max= 7.31D-08 + Root I= 3 Norm= 3.43D-06 Max= 4.70D-07 + Root I= 4 Norm= 3.15D-06 Max= 5.25D-07 + Root I= 5 Norm= 1.04D-07 Max= 1.49D-08 + Root I= 6 Norm= 1.49D-07 Max= 2.53D-08 + Root I= 7 Norm= 9.44D-08 Max= 1.02D-08 + Root I= 8 Norm= 1.10D-07 Max= 2.44D-08 + Root I= 9 Norm= 5.89D-06 Max= 1.25D-06 + Root I= 10 Norm= 1.10D-06 Max= 1.99D-07 + New vectors created: 1 + + Right Eigenvector. + + Vector Nr. 129 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 129, NOld= 128, NNew= 1 + Right eigenvalues (eV) at iteration 21 + Root 1 = 7.892321760649 + Root 2 = 8.358315009050 + Root 3 = 12.975414931003 + Root 4 = 13.186910333079 + Root 5 = 16.367476705476 + Root 6 = 16.367476705476 + Root 7 = 16.439958305578 + Root 8 = 16.439958306269 + Root 9 = 17.813684395947 + Root 10 = 18.334578803182 + Norms of the Right Residuals + Root I= 1 Norm= 1.42D-06 Max= 2.06D-07 + Root I= 2 Norm= 3.95D-07 Max= 7.31D-08 + Root I= 3 Norm= 3.43D-06 Max= 4.70D-07 + Root I= 4 Norm= 3.15D-06 Max= 5.25D-07 + Root I= 5 Norm= 1.42D-07 Max= 2.16D-08 + Root I= 6 Norm= 1.09D-07 Max= 1.89D-08 + Root I= 7 Norm= 9.44D-08 Max= 1.02D-08 + Root I= 8 Norm= 1.10D-07 Max= 2.44D-08 + Root I= 9 Norm= 5.89D-06 Max= 1.25D-06 + Root I= 10 Norm= 1.10D-06 Max= 1.99D-07 + New vectors created: 0 + Final Eigenvalues for Irrep 1: + Root Hartree eV nm + 1 0.290037500522 7.892321760649 157.094694441109 + 2 0.307162438041 8.358315009050 148.336342202651 + 3 0.476837745465 12.975414931003 95.553158185144 + 4 0.484610058815 13.186910333079 94.020649576258 + 5 0.601493727382 16.367476705476 75.750336947491 + 6 0.601493727382 16.367476705476 75.750336947491 + 7 0.604157377290 16.439958305578 75.416363738547 + 8 0.604157377315 16.439958306269 75.416363735377 + 9 0.654640884392 17.813684395947 69.600530011752 + 10 0.673783402461 18.334578803182 67.623144699940 + + ============================================== + + EOM-CCSD transition properties + + ============================================== + + Excitation energies and oscillator strengths: + + ---------------------------------------------- + Excited State 1: Singlet-A 7.8923 eV 157.09 nm f=? + Right Eigenvector + Alpha Singles Amplitudes + I SymI A SymA Value + 1 1 2 1 -0.668432 + Beta Singles Amplitudes + I SymI A SymA Value + 1 1 2 1 -0.668432 + Alpha-Beta Doubles Amplitudes + I SymI J SymJ A SymA B SymB Value + 1 1 1 1 2 1 3 1 0.109642 + 1 1 1 1 2 1 7 1 0.168907 + 1 1 1 1 3 1 2 1 0.109642 + 1 1 1 1 7 1 2 1 0.168907 + + ---------------------------------------------- + Excited State 2: Singlet-A 8.3583 eV 148.34 nm f=? + Right Eigenvector + Alpha Singles Amplitudes + I SymI A SymA Value + 1 1 3 1 0.173513 + 1 1 7 1 0.142214 + Beta Singles Amplitudes + I SymI A SymA Value + 1 1 3 1 0.173513 + 1 1 7 1 0.142214 + Alpha-Beta Doubles Amplitudes + I SymI J SymJ A SymA B SymB Value + 1 1 1 1 2 1 2 1 -0.925727 + 1 1 1 1 2 1 4 1 -0.116711 + 1 1 1 1 4 1 2 1 -0.116711 + + ---------------------------------------------- + Excited State 3: Singlet-A 12.9754 eV 95.55 nm f=? + Right Eigenvector + Alpha Singles Amplitudes + I SymI A SymA Value + 1 1 4 1 0.538721 + Beta Singles Amplitudes + I SymI A SymA Value + 1 1 4 1 0.538721 + Alpha-Beta Doubles Amplitudes + I SymI J SymJ A SymA B SymB Value + 1 1 1 1 2 1 3 1 -0.437958 + 1 1 1 1 3 1 2 1 -0.437958 + + ---------------------------------------------- + Excited State 4: Singlet-A 13.1869 eV 94.02 nm f=? + Right Eigenvector + Alpha Singles Amplitudes + I SymI A SymA Value + 1 1 3 1 0.560425 + Beta Singles Amplitudes + I SymI A SymA Value + 1 1 3 1 0.560425 + Alpha-Beta Doubles Amplitudes + I SymI J SymJ A SymA B SymB Value + 1 1 1 1 2 1 2 1 0.273540 + 1 1 1 1 2 1 4 1 -0.347098 + 1 1 1 1 4 1 2 1 -0.347098 + 1 1 1 1 4 1 4 1 -0.183709 + + ---------------------------------------------- + Excited State 5: Singlet-A 16.3675 eV 75.75 nm f=? + Right Eigenvector + Alpha Singles Amplitudes + I SymI A SymA Value + 1 1 5 1 0.550494 + 1 1 6 1 -0.281363 + Beta Singles Amplitudes + I SymI A SymA Value + 1 1 5 1 0.550494 + 1 1 6 1 -0.281363 + Alpha-Beta Doubles Amplitudes + I SymI J SymJ A SymA B SymB Value + 1 1 1 1 2 1 9 1 -0.320138 + 1 1 1 1 9 1 2 1 -0.320138 + + ---------------------------------------------- + Excited State 6: Singlet-A 16.3675 eV 75.75 nm f=? + Right Eigenvector + Alpha Singles Amplitudes + I SymI A SymA Value + 1 1 5 1 0.127414 + 1 1 6 1 0.604958 + Beta Singles Amplitudes + I SymI A SymA Value + 1 1 5 1 0.127414 + 1 1 6 1 0.604958 + Alpha-Beta Doubles Amplitudes + I SymI J SymJ A SymA B SymB Value + 1 1 1 1 2 1 8 1 -0.287611 + 1 1 1 1 2 1 9 1 0.162550 + 1 1 1 1 8 1 2 1 -0.287611 + 1 1 1 1 9 1 2 1 0.162550 + + ---------------------------------------------- + Excited State 7: Singlet-A 16.4400 eV 75.42 nm f=? + Right Eigenvector + Alpha Singles Amplitudes + I SymI A SymA Value + 1 1 8 1 -0.240721 + 1 1 9 1 -0.393209 + Beta Singles Amplitudes + I SymI A SymA Value + 1 1 8 1 -0.240721 + 1 1 9 1 -0.393209 + Alpha-Beta Doubles Amplitudes + I SymI J SymJ A SymA B SymB Value + 1 1 1 1 2 1 5 1 0.515386 + 1 1 1 1 4 1 5 1 0.102667 + 1 1 1 1 5 1 2 1 0.515386 + 1 1 1 1 5 1 4 1 0.102667 + + ---------------------------------------------- + Excited State 8: Singlet-A 16.4400 eV 75.42 nm f=? + Right Eigenvector + Alpha Singles Amplitudes + I SymI A SymA Value + 1 1 8 1 0.362654 + 1 1 9 1 -0.284680 + Beta Singles Amplitudes + I SymI A SymA Value + 1 1 8 1 0.362654 + 1 1 9 1 -0.284680 + Alpha-Beta Doubles Amplitudes + I SymI J SymJ A SymA B SymB Value + 1 1 1 1 2 1 6 1 -0.522330 + 1 1 1 1 4 1 6 1 -0.104051 + 1 1 1 1 6 1 2 1 -0.522330 + 1 1 1 1 6 1 4 1 -0.104051 + + ---------------------------------------------- + Excited State 9: Singlet-A 17.8137 eV 69.60 nm f=? + Right Eigenvector + Alpha Singles Amplitudes + I SymI A SymA Value + 1 1 7 1 -0.642920 + Beta Singles Amplitudes + I SymI A SymA Value + 1 1 7 1 -0.642920 + Alpha-Beta Doubles Amplitudes + I SymI J SymJ A SymA B SymB Value + 1 1 1 1 2 1 2 1 -0.216145 + 1 1 1 1 2 1 4 1 0.110315 + 1 1 1 1 2 1 10 1 0.192663 + 1 1 1 1 4 1 2 1 0.110315 + 1 1 1 1 10 1 2 1 0.192663 + + ---------------------------------------------- + Excited State 10: Singlet-A 18.3346 eV 67.62 nm f=? + Right Eigenvector + Alpha Singles Amplitudes + I SymI A SymA Value + 1 1 4 1 -0.322343 + 1 1 10 1 -0.209686 + Beta Singles Amplitudes + I SymI A SymA Value + 1 1 4 1 -0.322343 + 1 1 10 1 -0.209686 + Alpha-Beta Doubles Amplitudes + I SymI J SymJ A SymA B SymB Value + 1 1 1 1 2 1 3 1 -0.318720 + 1 1 1 1 2 1 7 1 0.463642 + 1 1 1 1 3 1 2 1 -0.318720 + 1 1 1 1 4 1 7 1 0.149129 + 1 1 1 1 7 1 2 1 0.463642 + 1 1 1 1 7 1 4 1 0.149129 + Total Energy, E(EOM-CCSD) = -0.335694638499 + SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=2 NState= 10 LETran= 350. + Discarding MO integrals. + Leave Link 913 at Fri Dec 4 12:53:35 2020, MaxMem= 33554432 cpu: 8.6 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l108.exe) + Variable Step Value + -------- ---- ----------- + 1 37 4.440856 + Leave Link 108 at Fri Dec 4 12:53:35 2020, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe) + --------------------------------------------------------------------------------------------------- + Z-MATRIX (ANGSTROMS AND DEGREES) + CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J + --------------------------------------------------------------------------------------------------- + 1 1 H + 2 2 H 1 2.350000( 1) + --------------------------------------------------------------------------------------------------- + Z-Matrix orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 0.000000 0.000000 2.350000 + --------------------------------------------------------------------- + Symmetry turned off by external request. + Stoichiometry H2 + Framework group D*H[C*(H.H)] + Deg. of freedom 1 + Full point group D*H NOp 8 + Rotational constants (GHZ): 0.0000000 181.6043822 181.6043822 + Leave Link 202 at Fri Dec 4 12:53:35 2020, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) + Standard basis: CC-pVQZ (6D, 10F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + 70 basis functions, 74 primitive gaussians, 70 cartesian basis functions + 1 alpha electrons 1 beta electrons + nuclear repulsion energy 0.2251817909 Hartrees. + IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 + IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 + NAtoms= 2 NActive= 2 NUniq= 2 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 1 integral format. + Two-electron integral symmetry is turned off. + Leave Link 301 at Fri Dec 4 12:53:35 2020, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + NBasis= 70 RedAO= T EigKep= 1.72D-03 NBF= 70 + NBsUse= 70 1.00D-06 EigRej= -1.00D+00 NBFU= 70 + Leave Link 302 at Fri Dec 4 12:53:36 2020, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l308.exe) + Leave Link 308 at Fri Dec 4 12:53:36 2020, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Fri Dec 4 12:53:36 2020, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) + Initial guess from the checkpoint file: "./Gau-33080.chk" + B after Tr= 0.000000 0.000000 0.047243 + Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. + Guess basis will be translated and rotated to current coordinates. + JPrj=2 DoOrth=T DoCkMO=T. + Generating alternative initial guess. + ExpMin= 8.99D-02 ExpMax= 8.26D+01 ExpMxC= 8.26D+01 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 + Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Harris En=-0.983096263639111 + Leave Link 401 at Fri Dec 4 12:53:36 2020, MaxMem= 33554432 cpu: 0.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe) + Closed shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + Two-electron integral symmetry not used. + Keep R1 ints in memory in canonical form, NReq=5071765. + IVT= 34094 IEndB= 34094 NGot= 33554432 MDV= 30431484 + LenX= 30431484 LenY= 30426143 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 2485 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + + Cycle 1 Pass 1 IDiag 1: + E=-0.885327436622426 + DIIS: error= 9.61D-04 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin=-0.885327436622426 IErMin= 1 ErrMin= 9.61D-04 + ErrMax= 9.61D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.47D-06 BMatP= 5.47D-06 + IDIUse=3 WtCom= 9.90D-01 WtEn= 9.61D-03 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 1.563 Goal= None Shift= 0.000 + RMSDP=5.79D-05 MaxDP=1.39D-03 OVMax= 2.47D-03 + + Cycle 2 Pass 1 IDiag 1: + E=-0.885339003705931 Delta-E= -0.000011567084 Rises=F Damp=F + DIIS: error= 1.45D-04 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin=-0.885339003705931 IErMin= 2 ErrMin= 1.45D-04 + ErrMax= 1.45D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.62D-07 BMatP= 5.47D-06 + IDIUse=3 WtCom= 9.99D-01 WtEn= 1.45D-03 + Coeff-Com: -0.162D+00 0.116D+01 + Coeff-En: 0.000D+00 0.100D+01 + Coeff: -0.162D+00 0.116D+01 + Gap= 0.285 Goal= None Shift= 0.000 + RMSDP=1.94D-05 MaxDP=4.41D-04 DE=-1.16D-05 OVMax= 6.59D-04 + + Cycle 3 Pass 1 IDiag 1: + E=-0.885339568316950 Delta-E= -0.000000564611 Rises=F Damp=F + DIIS: error= 1.57D-05 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin=-0.885339568316950 IErMin= 3 ErrMin= 1.57D-05 + ErrMax= 1.57D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.54D-09 BMatP= 1.62D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.271D-01-0.248D+00 0.122D+01 + Coeff: 0.271D-01-0.248D+00 0.122D+01 + Gap= 0.285 Goal= None Shift= 0.000 + RMSDP=3.72D-06 MaxDP=8.47D-05 DE=-5.65D-07 OVMax= 9.30D-05 + + Cycle 4 Pass 1 IDiag 1: + E=-0.885339577647944 Delta-E= -0.000000009331 Rises=F Damp=F + DIIS: error= 9.24D-07 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin=-0.885339577647944 IErMin= 4 ErrMin= 9.24D-07 + ErrMax= 9.24D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.26D-11 BMatP= 2.54D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.277D-02 0.286D-01-0.184D+00 0.116D+01 + Coeff: -0.277D-02 0.286D-01-0.184D+00 0.116D+01 + Gap= 0.285 Goal= None Shift= 0.000 + RMSDP=2.92D-07 MaxDP=6.88D-06 DE=-9.33D-09 OVMax= 5.17D-06 + + Cycle 5 Pass 1 IDiag 1: + E=-0.885339577681554 Delta-E= -0.000000000034 Rises=F Damp=F + DIIS: error= 4.04D-08 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin=-0.885339577681554 IErMin= 5 ErrMin= 4.04D-08 + ErrMax= 4.04D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.98D-14 BMatP= 1.26D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.230D-03-0.250D-02 0.170D-01-0.130D+00 0.111D+01 + Coeff: 0.230D-03-0.250D-02 0.170D-01-0.130D+00 0.111D+01 + Gap= 0.285 Goal= None Shift= 0.000 + RMSDP=1.02D-08 MaxDP=2.08D-07 DE=-3.36D-11 OVMax= 1.77D-07 + + Cycle 6 Pass 1 IDiag 1: + E=-0.885339577681605 Delta-E= 0.000000000000 Rises=F Damp=F + DIIS: error= 4.25D-09 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin=-0.885339577681605 IErMin= 6 ErrMin= 4.25D-09 + ErrMax= 4.25D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.61D-16 BMatP= 1.98D-14 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.316D-04 0.350D-03-0.241D-02 0.198D-01-0.208D+00 0.119D+01 + Coeff: -0.316D-04 0.350D-03-0.241D-02 0.198D-01-0.208D+00 0.119D+01 + Gap= 0.285 Goal= None Shift= 0.000 + RMSDP=7.25D-10 MaxDP=9.55D-09 DE=-5.15D-14 OVMax= 1.82D-08 + + SCF Done: E(RHF) = -0.885339577682 A.U. after 6 cycles + NFock= 6 Conv=0.72D-09 -V/T= 2.3549 + KE= 6.534440111156D-01 PE=-2.147694849271D+00 EE= 3.837294695842D-01 + Leave Link 502 at Fri Dec 4 12:53:36 2020, MaxMem= 33554432 cpu: 0.3 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) + Range of M.O.s used for correlation: 1 70 + NBasis= 70 NAE= 1 NBE= 1 NFC= 0 NFV= 0 + NROrb= 70 NOA= 1 NOB= 1 NVA= 69 NVB= 69 + + **** Warning!!: The largest alpha MO coefficient is 0.12366265D+02 + + Leave Link 801 at Fri Dec 4 12:53:36 2020, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l914.exe) + RHF ground state + Change in basis so generating new CIS guesses. + MDV= 33554432 DFT=F DoStab=F Mixed=F DoRPA=F DoScal=F NonHer=F + Keep R1, R2, and R3 ints in memory in canonical form, NReq=11207707. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 2485 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Making orbital integer symmetry assigments: + 40 initial guesses have been made. + Convergence on wavefunction: 0.001000000000000 + Davidson Disk Diagonalization: ConvIn= 1.00D-03 SkipCon=T Conv= 1.00D-03. + Max sub-space: 200 roots to seek: 40 dimension of matrix: 138 + Iteration 1 Dimension 40 NMult 0 NNew 40 + CISAX will form 40 AO SS matrices at one time. + NMat= 40 NSing= 40 JSym2X= 0. + New state 5 was old state 6 + New state 6 was old state 5 + New state 7 was old state 8 + New state 8 was old state 7 + Excitation Energies [eV] at current iteration: + Root 1 : 5.926513171675788 + Root 2 : 12.014465904904850 + Root 3 : 12.765176914384670 + Root 4 : 15.405560104280430 + Root 5 : 15.609711082496430 + Root 6 : 15.609711082496500 + Root 7 : 18.007932498225490 + Root 8 : 18.007932498225570 + Root 9 : 23.423444969926120 + Root 10 : 32.788961187444590 + Root 11 : 35.025332355956950 + Root 12 : 50.292056298936410 + Root 13 : 50.292056298936550 + Root 14 : 51.865482032947110 + Root 15 : 51.865482032948060 + Root 16 : 52.340189422281000 + Root 17 : 53.645267723780750 + Root 18 : 54.467793506264460 + Root 19 : 55.805358791020290 + Root 20 : 55.805358791020470 + Root 21 : 56.798771815731810 + Root 22 : 56.798771815731860 + Root 23 : 57.149481764453090 + Root 24 : 57.149481764453200 + Root 25 : 59.608907069380140 + Root 26 : 59.608907069380270 + Root 27 : 70.502653232655380 + Root 28 : 84.480948085574310 + Root 29 : 84.557353813111390 + Root 30 : 119.953278187009900 + Root 31 : 119.953278187014200 + Root 32 : 120.537426231194700 + Root 33 : 121.141403278264700 + Root 34 : 121.141403278265600 + Root 35 : 125.534213566050500 + Root 36 : 162.936952653555300 + Root 37 : 163.032477454371200 + Root 38 : 163.032477454371800 + Root 39 : 163.086267668948000 + Root 40 : 163.086267668948100 + Iteration 2 Dimension 63 NMult 40 NNew 23 + CISAX will form 23 AO SS matrices at one time. + NMat= 23 NSing= 23 JSym2X= 0. + Root 1 has converged. + Root 2 has converged. + Root 3 has converged. + Root 4 has converged. + New state 5 was old state 6 + Root 5 not converged, maximum delta is 0.450982725605643 + New state 6 was old state 5 + Root 6 not converged, maximum delta is 0.450982725605643 + New state 7 was old state 8 + Root 7 not converged, maximum delta is 0.373781164788633 + New state 8 was old state 7 + Root 8 not converged, maximum delta is 0.373781164788632 + Root 9 has converged. + Root 10 has converged. + Excitation Energies [eV] at current iteration: + Root 1 : 5.926473293214154 Change is -0.000039878461634 + Root 2 : 12.014423650278860 Change is -0.000042254625992 + Root 3 : 12.765120516037940 Change is -0.000056398346728 + Root 4 : 15.405540134930810 Change is -0.000019969349625 + Root 5 : 15.609699937533840 Change is -0.000011144962661 + Root 6 : 15.609699937533870 Change is -0.000011144962564 + Root 7 : 18.007922857046760 Change is -0.000009641178811 + Root 8 : 18.007922857046810 Change is -0.000009641178684 + Root 9 : 23.423431708590470 Change is -0.000013261335653 + Root 10 : 32.788850308175850 Change is -0.000110879268746 + Root 11 : 35.025209476465730 Change is -0.000122879491212 + Root 12 : 50.291997584742480 Change is -0.000058714193930 + Root 13 : 50.291997584742540 Change is -0.000058714194008 + Root 14 : 51.865392152058530 Change is -0.000089880888575 + Root 15 : 51.865392152058990 Change is -0.000089880889070 + Root 16 : 52.340084457441510 Change is -0.000104964839486 + Root 17 : 53.645149662126060 Change is -0.000118061654698 + Root 18 : 54.467722374402620 Change is -0.000071131861837 + Root 19 : 55.805247879440120 Change is -0.000110911580165 + Root 20 : 55.805247879440150 Change is -0.000110911580322 + Root 21 : 56.798646750662910 Change is -0.000125065068948 + Root 22 : 56.798646750662910 Change is -0.000125065068900 + Root 23 : 57.149329540506070 Change is -0.000152223947127 + Root 24 : 57.149329540506120 Change is -0.000152223946970 + Root 25 : 59.608758208412450 Change is -0.000148860967819 + Root 26 : 59.608758208412530 Change is -0.000148860967601 + Root 27 : 70.502482563494270 Change is -0.000170669161095 + Root 28 : 84.480323087011510 Change is -0.000624998562808 + Root 29 : 84.556716287317020 Change is -0.000637525794374 + Root 30 : 119.952840508175100 Change is -0.000437678834731 + Root 31 : 119.952840508179500 Change is -0.000437678834731 + Root 32 : 120.537001369302500 Change is -0.000424861892184 + Root 33 : 121.140958477075000 Change is -0.000444801189746 + Root 34 : 121.140958477075900 Change is -0.000444801189673 + Root 35 : 125.533774645128800 Change is -0.000438920921639 + Root 36 : 162.936950502061700 Change is -0.000002151493608 + Root 37 : 163.032476104926800 Change is -0.000001349444443 + Root 38 : 163.032476104927000 Change is -0.000001349444781 + Root 39 : 163.086266028424600 Change is -0.000001640523401 + Root 40 : 163.086266028424800 Change is -0.000001640523256 + Convergence achieved on expansion vectors. + *********************************************************************** + Excited states from singles matrix: + *********************************************************************** + + 1PDM for each excited state written to RWF 633 + Ground to excited state transition densities written to RWF 633 + Ground to excited state transition electric dipole moments (Au): + state X Y Z Dip. S. Osc. + 1 0.0000 0.0000 3.1932 10.1966 1.4805 + 2 0.0000 0.0000 0.0000 0.0000 0.0000 + 3 0.0000 0.0000 0.1560 0.0243 0.0076 + 4 0.0000 0.0000 0.0000 0.0000 0.0000 + 5 1.4295 0.4871 0.0000 2.2807 0.8722 + 6 -0.4871 1.4295 0.0000 2.2807 0.8722 + 7 0.0000 0.0000 0.0000 0.0000 0.0000 + 8 0.0000 0.0000 0.0000 0.0000 0.0000 + 9 0.0000 0.0000 0.4914 0.2414 0.1386 + 10 0.0000 0.0000 0.0000 0.0000 0.0000 + Ground to excited state transition velocity dipole moments (Au): + state X Y Z Dip. S. Osc. + 1 0.0000 0.0000 -0.2456 0.0603 0.1846 + 2 0.0000 0.0000 0.0000 0.0000 0.0000 + 3 0.0000 0.0000 0.1248 0.0156 0.0221 + 4 0.0000 0.0000 0.0000 0.0000 0.0000 + 5 -0.5599 -0.1908 0.0000 0.3498 0.4066 + 6 0.1908 -0.5599 0.0000 0.3498 0.4066 + 7 0.0000 0.0000 0.0000 0.0000 0.0000 + 8 0.0000 0.0000 0.0000 0.0000 0.0000 + 9 0.0000 0.0000 -0.3818 0.1458 0.1129 + 10 0.0000 0.0000 0.0000 0.0000 0.0000 + Ground to excited state transition magnetic dipole moments (Au): + state X Y Z + 1 0.0000 0.0000 0.0000 + 2 0.0000 0.0000 0.0000 + 3 0.0000 0.0000 0.0000 + 4 0.0000 0.0000 0.0000 + 5 0.4236 -1.2431 0.0000 + 6 1.2431 0.4236 0.0000 + 7 -0.4652 0.9859 0.0000 + 8 -0.9859 -0.4652 0.0000 + 9 0.0000 0.0000 0.0000 + 10 0.0000 0.0000 0.0000 + Ground to excited state transition velocity quadrupole moments (Au): + state XX YY ZZ XY XZ YZ + 1 0.0000 0.0000 -1.0906 0.0000 0.0000 0.0000 + 2 -0.8993 -0.8993 -0.6394 0.0000 0.0000 0.0000 + 3 0.0000 0.0000 0.5543 0.0000 0.0000 0.0000 + 4 -0.0538 -0.0538 2.4218 0.0000 0.0000 0.0000 + 5 0.0000 0.0000 0.0000 0.0000 -1.2431 -0.4236 + 6 0.0000 0.0000 0.0000 0.0000 0.4236 -1.2431 + 7 0.0000 0.0000 0.0000 0.0000 1.3828 0.6525 + 8 0.0000 0.0000 0.0000 0.0000 -0.6525 1.3828 + 9 0.0000 0.0000 -1.6954 0.0000 0.0000 0.0000 + 10 0.0149 0.0149 0.5919 0.0000 0.0000 0.0000 + <0|del|b> * + <0|del|b> * + Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss) + state XX YY ZZ R(velocity) E-M Angle + 1 0.0000 0.0000 0.0000 0.0000 90.00 + 2 0.0000 0.0000 0.0000 0.0000 90.00 + 3 0.0000 0.0000 0.0000 0.0000 90.00 + 4 0.0000 0.0000 0.0000 0.0000 90.00 + 5 0.0000 0.0000 0.0000 0.0000 90.00 + 6 0.0000 0.0000 0.0000 0.0000 90.00 + 7 0.0000 0.0000 0.0000 0.0000 90.00 + 8 0.0000 0.0000 0.0000 0.0000 90.00 + 9 0.0000 0.0000 0.0000 0.0000 90.00 + 10 0.0000 0.0000 0.0000 0.0000 90.00 + 1/2[<0|r|b>* + (<0|rxdel|b>*)*] + Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss) + state XX YY ZZ R(length) + 1 0.0000 0.0000 0.0000 0.0000 + 2 0.0000 0.0000 0.0000 0.0000 + 3 0.0000 0.0000 0.0000 0.0000 + 4 0.0000 0.0000 0.0000 0.0000 + 5 -428.1700 428.1700 0.0000 0.0000 + 6 428.1700 -428.1700 0.0000 0.0000 + 7 0.0000 0.0000 0.0000 0.0000 + 8 0.0000 0.0000 0.0000 0.0000 + 9 0.0000 0.0000 0.0000 0.0000 + 10 0.0000 0.0000 0.0000 0.0000 + 1/2[<0|del|b>* + (<0|r|b>*)*] (Au) + state X Y Z Dip. S. Osc.(frdel) + 1 0.0000 0.0000 -0.7842 0.7842 0.5228 + 2 0.0000 0.0000 0.0000 0.0000 0.0000 + 3 0.0000 0.0000 0.0195 -0.0195 -0.0130 + 4 0.0000 0.0000 0.0000 0.0000 0.0000 + 5 -0.8003 -0.0929 0.0000 0.8932 0.5955 + 6 -0.0929 -0.8003 0.0000 0.8932 0.5955 + 7 0.0000 0.0000 0.0000 0.0000 0.0000 + 8 0.0000 0.0000 0.0000 0.0000 0.0000 + 9 0.0000 0.0000 -0.1876 0.1876 0.1251 + 10 0.0000 0.0000 0.0000 0.0000 0.0000 + + Excitation energies and oscillator strengths: + + Excited state symmetry could not be determined. + Excited State 1: Singlet-?Sym 5.9265 eV 209.20 nm f=1.4805 =0.000 + 1 -> 2 0.69978 + + Excited state symmetry could not be determined. + Excited State 2: Singlet-?Sym 12.0144 eV 103.20 nm f=0.0000 =0.000 + 1 -> 3 0.70629 + + Excited state symmetry could not be determined. + Excited State 3: Singlet-?Sym 12.7651 eV 97.13 nm f=0.0076 =0.000 + 1 -> 4 0.69974 + + Excited state symmetry could not be determined. + Excited State 4: Singlet-?Sym 15.4055 eV 80.48 nm f=0.0000 =0.000 + 1 -> 7 0.70601 + + Excited state symmetry could not be determined. + Excited State 5: Singlet-?Sym 15.6097 eV 79.43 nm f=0.8722 =0.000 + 1 -> 5 0.56656 + 1 -> 6 0.42303 + + Excited state symmetry could not be determined. + Excited State 6: Singlet-?Sym 15.6097 eV 79.43 nm f=0.8722 =0.000 + 1 -> 5 -0.42303 + 1 -> 6 0.56656 + + Excited state symmetry could not be determined. + Excited State 7: Singlet-?Sym 18.0079 eV 68.85 nm f=0.0000 =0.000 + 1 -> 8 0.68609 + 1 -> 9 -0.17073 + + Excited state symmetry could not be determined. + Excited State 8: Singlet-?Sym 18.0079 eV 68.85 nm f=0.0000 =0.000 + 1 -> 8 0.17073 + 1 -> 9 0.68609 + + Excited state symmetry could not be determined. + Excited State 9: Singlet-?Sym 23.4234 eV 52.93 nm f=0.1386 =0.000 + 1 -> 10 0.70570 + + Excited state symmetry could not be determined. + Excited State 10: Singlet-?Sym 32.7889 eV 37.81 nm f=0.0000 =0.000 + 1 -> 11 0.70653 + This state for optimization and/or second-order correction. + Total Energy, E(CIS) = 0.319628551697 + Copying the excited state density for this state as the 1-particle RhoCI density. + SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 10 LETran= 190. + Leave Link 914 at Fri Dec 4 12:53:38 2020, MaxMem= 33554432 cpu: 0.6 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) + Windowed orbitals will be sorted by symmetry type. + Range of M.O.s used for correlation: 1 70 + NBasis= 70 NAE= 1 NBE= 1 NFC= 0 NFV= 0 + NROrb= 70 NOA= 1 NOB= 1 NVA= 69 NVB= 69 + + **** Warning!!: The largest alpha MO coefficient is 0.12366265D+02 + + Leave Link 801 at Fri Dec 4 12:53:38 2020, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe) + Closed-shell transformation, MDV= 33554432 ITran=4 ISComp=1. + Semi-Direct transformation. + ModeAB= 2 MOrb= 1 LenV= 33275977 + LASXX= 166635 LTotXX= 166635 LenRXX= 166635 + LTotAB= 173881 MaxLAS= 173950 LenRXY= 173950 + NonZer= 333270 LenScr= 917504 LnRSAI= 0 + LnScr1= 0 LExtra= 0 Total= 1258089 + MaxDsk= -1 SrtSym= F ITran= 4 + DoSDTr: NPSUse= 1 + JobTyp=0 Pass 1: I= 1 to 1. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Complete sort for second half transformation. + Second half transformation complete. + Spin components of T(2) and E(2): + alpha-alpha T2 = 0.0000000000D+00 E2= 0.0000000000D+00 + alpha-beta T2 = 0.8750366850D-01 E2= -0.6532610445D-01 + beta-beta T2 = 0.0000000000D+00 E2= 0.0000000000D+00 + ANorm= 0.1042834440D+01 + E2 = -0.6532610445D-01 EUMP2 = -0.95066568212852D+00 + Leave Link 804 at Fri Dec 4 12:53:38 2020, MaxMem= 33554432 cpu: 0.3 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe) + CIDS: MDV= 33554432. + IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0 + Using DD3R+UMP44R for 1st iteration, S=T. + Using DD4RQ for 2nd and later iterations. + Keep R2 and R3 ints in memory in canonical form, NReq=8119048. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 2485 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Coupled Cluster theory with single and double substitutions + =========================================================== + Iterations= 50 Convergence= 0.100D-07 + Iteration Nr. 1 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + MP4(R+Q)= 0.57162738D-02 + Maximum subspace dimension= 5 + Norm of the A-vectors is 1.6264807D-01 conv= 1.00D-06. + RLE energy= -0.0970686724 + E3= -0.27218303D-01 EUMP3= -0.97788398500D+00 + E4(DQ)= -0.15589868D-01 UMP4(DQ)= -0.99347385298D+00 + E4(SDQ)= -0.19408628D-01 UMP4(SDQ)= -0.99729261331D+00 + VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: + DE(Corr)= -0.86688933E-01 E(Corr)= -0.97202851024 + NORM(A)= 0.11273136D+01 + Iteration Nr. 2 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Norm of the A-vectors is 8.3389265D-02 conv= 1.00D-06. + RLE energy= -0.1299970132 + DE(Corr)= -0.11074801 E(CORR)= -0.99608758653 Delta=-2.41D-02 + NORM(A)= 0.12393098D+01 + Iteration Nr. 3 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Norm of the A-vectors is 2.8141690D-02 conv= 1.00D-06. + RLE energy= -0.1195461961 + DE(Corr)= -0.12474352 E(CORR)= -1.0100830953 Delta=-1.40D-02 + NORM(A)= 0.12031272D+01 + Iteration Nr. 4 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Norm of the A-vectors is 1.1459025D-02 conv= 1.00D-06. + RLE energy= -0.1238251333 + DE(Corr)= -0.12142791 E(CORR)= -1.0067674852 Delta= 3.32D-03 + NORM(A)= 0.12191823D+01 + Iteration Nr. 5 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Norm of the A-vectors is 3.5023627D-03 conv= 1.00D-06. + RLE energy= -0.1228145031 + DE(Corr)= -0.12330006 E(CORR)= -1.0086396395 Delta=-1.87D-03 + NORM(A)= 0.12152182D+01 + Iteration Nr. 6 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Norm of the A-vectors is 2.0337586D-04 conv= 1.00D-06. + RLE energy= -0.1228642478 + DE(Corr)= -0.12284105 E(CORR)= -1.0081806293 Delta= 4.59D-04 + NORM(A)= 0.12154171D+01 + Iteration Nr. 7 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Norm of the A-vectors is 3.4042898D-05 conv= 1.00D-06. + RLE energy= -0.1228727412 + DE(Corr)= -0.12286992 E(CORR)= -1.0082094982 Delta=-2.89D-05 + NORM(A)= 0.12154446D+01 + Iteration Nr. 8 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Norm of the A-vectors is 5.1804272D-06 conv= 1.00D-06. + RLE energy= -0.1228734896 + DE(Corr)= -0.12287313 E(CORR)= -1.0082127083 Delta=-3.21D-06 + NORM(A)= 0.12154468D+01 + Iteration Nr. 9 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Norm of the A-vectors is 9.3760457D-07 conv= 1.00D-06. + RLE energy= -0.1228734758 + DE(Corr)= -0.12287350 E(CORR)= -1.0082130779 Delta=-3.70D-07 + NORM(A)= 0.12154467D+01 + Iteration Nr. 10 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Norm of the A-vectors is 2.6967294D-07 conv= 1.00D-06. + RLE energy= -0.1228735795 + DE(Corr)= -0.12287351 E(CORR)= -1.0082130881 Delta=-1.02D-08 + NORM(A)= 0.12154471D+01 + Iteration Nr. 11 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Norm of the A-vectors is 1.3568664D-07 conv= 1.00D-06. + RLE energy= -0.1228735371 + DE(Corr)= -0.12287356 E(CORR)= -1.0082131348 Delta=-4.67D-08 + NORM(A)= 0.12154469D+01 + Iteration Nr. 12 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Norm of the A-vectors is 1.9199462D-08 conv= 1.00D-06. + RLE energy= -0.1228735428 + DE(Corr)= -0.12287354 E(CORR)= -1.0082131177 Delta= 1.71D-08 + NORM(A)= 0.12154469D+01 + Iteration Nr. 13 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Norm of the A-vectors is 2.2062185D-09 conv= 1.00D-06. + RLE energy= -0.1228735429 + DE(Corr)= -0.12287354 E(CORR)= -1.0082131204 Delta=-2.73D-09 + NORM(A)= 0.12154469D+01 + CI/CC converged in 13 iterations to DelEn=-2.73D-09 Conv= 1.00D-08 ErrA1= 2.21D-09 Conv= 1.00D-06 + Dominant configurations: + *********************** + Spin Case I J A B Value + ABAB 1 1 2 2 -0.633954D+00 + ABAB 1 1 2 4 -0.144408D+00 + ABAB 1 1 4 2 -0.144408D+00 + Largest amplitude= 6.34D-01 + + Z-AMPLITUDE ITERATIONS + + + ====================================== + + EOM-CCSD + + ====================================== + + Processing Closed Shell Singlets + + ***************************************************** + Starting Irrep 1 + Dimension of the space: + Singles AA= 69, Singles BB= 69, Doubles AA= 0, + Doubles AB= 4761, Doubles BB= 0, Total= 4830 + EnOnly = T DoTwo = F, DoSame = F, DoRgt = T, DoLft = F, DoTrip = F, + MSek = 10, InMSek = 10, MConv = 10, MaxMI = 200, Conv = 1.00D-05 + + Right Eigenvector. + + Vector Nr. 1 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 2 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 3 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 4 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 5 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 6 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 7 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 8 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 9 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 10 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 10, NOld= 0, NNew= 10 + Right eigenvalues (eV) at iteration 1 + Root 1 = 9.453176115108 + Root 2 = 15.124158062727 + Root 3 = 16.224232237218 + Root 4 = 18.614870058969 + Root 5 = 18.781372388076 + Root 6 = 18.781372388076 + Root 7 = 21.252718626017 + Root 8 = 21.252718626017 + Root 9 = 26.714431377782 + Root 10 = 36.179927233090 + Right complex eigenvalues found among the MSek states: 4 + Norms of the Right Residuals + Root I= 1 Norm= 4.48D-01 Max= 1.13D-01 + Root I= 2 Norm= 3.83D-01 Max= 1.22D-01 + Root I= 3 Norm= 4.65D-01 Max= 1.25D-01 + Root I= 4 Norm= 3.80D-01 Max= 1.43D-01 + Root I= 5 Norm= 3.40D-01 Max= 1.48D-01 + Root I= 6 Norm= 3.40D-01 Max= 1.28D-01 + Root I= 7 Norm= 3.64D-01 Max= 1.53D-01 + Root I= 8 Norm= 3.64D-01 Max= 1.45D-01 + Root I= 9 Norm= 3.83D-01 Max= 1.43D-01 + Root I= 10 Norm= 5.51D-01 Max= 1.63D-01 + Root I= 11 Norm= 7.97D-01 Max= 5.52D-01 + Root I= 12 Norm= 7.97D-01 Max= 6.46D-01 + Root I= 13 Norm= 8.70D-01 Max= 7.11D-01 + Root I= 14 Norm= 8.70D-01 Max= 7.69D-01 + New vectors created: 14 + + Right Eigenvector. + + Vector Nr. 11 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 12 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 13 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 14 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 15 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 16 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 17 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 18 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 19 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 20 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 21 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 22 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 23 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 24 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 24, NOld= 10, NNew= 14 + Right eigenvalues (eV) at iteration 2 + Root 1 = 8.010290925714 + Root 2 = 8.956959810777 + Root 3 = 13.507281260353 + Root 4 = 15.387761466103 + Root 5 = 16.589404293528 + Root 6 = 16.589404293528 + Root 7 = 16.712962895437 + Root 8 = 16.712962895437 + Root 9 = 17.853345429665 + Root 10 = 19.528297594559 + Right complex eigenvalues found among the MSek states: 4 + Norms of the Right Residuals + Root I= 1 Norm= 1.63D-01 Max= 2.89D-02 + Root I= 2 Norm= 2.04D-01 Max= 3.83D-02 + Root I= 3 Norm= 2.41D-01 Max= 5.91D-02 + Root I= 4 Norm= 3.71D-01 Max= 9.17D-02 + Root I= 5 Norm= 1.03D-01 Max= 5.26D-02 + Root I= 6 Norm= 1.03D-01 Max= 5.26D-02 + Root I= 7 Norm= 1.23D-01 Max= 6.54D-02 + Root I= 8 Norm= 1.23D-01 Max= 5.81D-02 + Root I= 9 Norm= 1.48D-01 Max= 3.38D-02 + Root I= 10 Norm= 2.61D-01 Max= 6.08D-02 + Root I= 11 Norm= 6.32D-01 Max= 3.87D-01 + Root I= 12 Norm= 6.32D-01 Max= 3.83D-01 + Root I= 13 Norm= 6.89D-01 Max= 3.94D-01 + Root I= 14 Norm= 6.89D-01 Max= 3.75D-01 + New vectors created: 14 + + Right Eigenvector. + + Vector Nr. 25 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 26 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 27 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 28 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 29 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 30 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 31 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 32 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 33 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 34 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 35 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 36 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 37 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 38 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 38, NOld= 24, NNew= 14 + Right eigenvalues (eV) at iteration 3 + Root 1 = 7.919803786732 + Root 2 = 8.356825948444 + Root 3 = 12.984127861385 + Root 4 = 13.429471168785 + Root 5 = 16.389323722839 + Root 6 = 16.389323722839 + Root 7 = 16.418131503809 + Root 8 = 16.418131503809 + Root 9 = 17.704563755469 + Root 10 = 18.454045747344 + Right complex eigenvalues found among the MSek states: 4 + Norms of the Right Residuals + Root I= 1 Norm= 3.14D-02 Max= 4.57D-03 + Root I= 2 Norm= 3.83D-02 Max= 6.44D-03 + Root I= 3 Norm= 7.37D-02 Max= 1.42D-02 + Root I= 4 Norm= 1.58D-01 Max= 2.58D-02 + Root I= 5 Norm= 3.11D-02 Max= 9.07D-03 + Root I= 6 Norm= 3.11D-02 Max= 8.92D-03 + Root I= 7 Norm= 3.08D-02 Max= 8.78D-03 + Root I= 8 Norm= 3.08D-02 Max= 8.84D-03 + Root I= 9 Norm= 4.11D-02 Max= 6.30D-03 + Root I= 10 Norm= 1.24D-01 Max= 2.83D-02 + Root I= 11 Norm= 6.63D-01 Max= 3.91D-01 + Root I= 12 Norm= 6.63D-01 Max= 4.83D-01 + Root I= 13 Norm= 6.23D-01 Max= 3.47D-01 + Root I= 14 Norm= 6.23D-01 Max= 3.52D-01 + New vectors created: 14 + + Right Eigenvector. + + Vector Nr. 39 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 40 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 41 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 42 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 43 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 44 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 45 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 46 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 47 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 48 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 49 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 50 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 51 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 52 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 52, NOld= 38, NNew= 14 + Right eigenvalues (eV) at iteration 4 + Root 1 = 7.918239695329 + Root 2 = 8.329264472080 + Root 3 = 12.955479949713 + Root 4 = 13.203016327152 + Root 5 = 16.376363753214 + Root 6 = 16.376363753214 + Root 7 = 16.398388552337 + Root 8 = 16.398388552337 + Root 9 = 17.689894252308 + Root 10 = 18.243064129309 + Right complex eigenvalues found among the MSek states: 4 + Norms of the Right Residuals + Root I= 1 Norm= 4.80D-03 Max= 8.61D-04 + Root I= 2 Norm= 7.41D-03 Max= 1.34D-03 + Root I= 3 Norm= 1.73D-02 Max= 3.13D-03 + Root I= 4 Norm= 3.80D-02 Max= 6.58D-03 + Root I= 5 Norm= 6.55D-03 Max= 1.58D-03 + Root I= 6 Norm= 6.55D-03 Max= 1.27D-03 + Root I= 7 Norm= 6.58D-03 Max= 2.14D-03 + Root I= 8 Norm= 6.58D-03 Max= 2.12D-03 + Root I= 9 Norm= 1.06D-02 Max= 1.97D-03 + Root I= 10 Norm= 5.60D-02 Max= 9.28D-03 + Root I= 11 Norm= 6.47D-01 Max= 4.87D-01 + Root I= 12 Norm= 6.47D-01 Max= 3.93D-01 + Root I= 13 Norm= 6.30D-01 Max= 3.69D-01 + Root I= 14 Norm= 6.30D-01 Max= 3.49D-01 + New vectors created: 14 + + Right Eigenvector. + + Vector Nr. 53 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 54 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 55 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 56 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 57 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 58 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 59 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 60 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 61 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 62 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 63 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 64 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 65 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 66 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 66, NOld= 52, NNew= 14 + Right eigenvalues (eV) at iteration 5 + Root 1 = 7.918271593819 + Root 2 = 8.325983854067 + Root 3 = 12.950984359532 + Root 4 = 13.179509318523 + Root 5 = 16.372338111452 + Root 6 = 16.372338111452 + Root 7 = 16.394711267620 + Root 8 = 16.394711267620 + Root 9 = 17.684774874246 + Root 10 = 18.225795701733 + Right complex eigenvalues found among the MSek states: 2 + Norms of the Right Residuals + Root I= 1 Norm= 7.72D-04 Max= 1.33D-04 + Root I= 2 Norm= 1.27D-03 Max= 1.87D-04 + Root I= 3 Norm= 2.63D-03 Max= 5.61D-04 + Root I= 4 Norm= 8.64D-03 Max= 1.95D-03 + Root I= 5 Norm= 1.25D-03 Max= 3.26D-04 + Root I= 6 Norm= 1.24D-03 Max= 2.84D-04 + Root I= 7 Norm= 1.30D-03 Max= 2.28D-04 + Root I= 8 Norm= 1.30D-03 Max= 2.59D-04 + Root I= 9 Norm= 2.28D-03 Max= 4.04D-04 + Root I= 10 Norm= 9.79D-03 Max= 2.20D-03 + Root I= 11 Norm= 6.63D-01 Max= 3.38D-01 + Root I= 12 Norm= 6.63D-01 Max= 3.73D-01 + New vectors created: 12 + + Right Eigenvector. + + Vector Nr. 67 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 68 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 69 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 70 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 71 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 72 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 73 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 74 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 75 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 76 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 77 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 78 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 78, NOld= 66, NNew= 12 + Right eigenvalues (eV) at iteration 6 + Root 1 = 7.918264113706 + Root 2 = 8.325771616033 + Root 3 = 12.950394934526 + Root 4 = 13.175197796721 + Root 5 = 16.372019580783 + Root 6 = 16.372019580783 + Root 7 = 16.394446957101 + Root 8 = 16.394446957101 + Root 9 = 17.684288648760 + Root 10 = 18.226964342024 + Right complex eigenvalues found among the MSek states: 2 + Norms of the Right Residuals + Root I= 1 Norm= 1.13D-04 Max= 1.82D-05 + Root I= 2 Norm= 1.41D-04 Max= 3.34D-05 + Root I= 3 Norm= 3.88D-04 Max= 7.44D-05 + Root I= 4 Norm= 1.44D-03 Max= 2.93D-04 + Root I= 5 Norm= 1.47D-04 Max= 1.77D-05 + Root I= 6 Norm= 1.47D-04 Max= 1.86D-05 + Root I= 7 Norm= 1.95D-04 Max= 3.98D-05 + Root I= 8 Norm= 1.95D-04 Max= 3.89D-05 + Root I= 9 Norm= 4.06D-04 Max= 7.66D-05 + Root I= 10 Norm= 1.72D-03 Max= 4.02D-04 + Root I= 11 Norm= 7.27D-01 Max= 4.18D-01 + Root I= 12 Norm= 7.27D-01 Max= 3.69D-01 + New vectors created: 12 + + Right Eigenvector. + + Vector Nr. 79 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 80 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 81 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 82 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 83 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 84 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 85 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 86 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 87 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 88 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 89 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 90 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 90, NOld= 78, NNew= 12 + Right eigenvalues (eV) at iteration 7 + Root 1 = 7.918264684447 + Root 2 = 8.325806599883 + Root 3 = 12.950337673942 + Root 4 = 13.175007899242 + Root 5 = 16.372029175321 + Root 6 = 16.372029175321 + Root 7 = 16.394485853020 + Root 8 = 16.394485853020 + Root 9 = 17.684260149337 + Root 10 = 18.226974590399 + Right complex eigenvalues found among the MSek states: 2 + Norms of the Right Residuals + Root I= 1 Norm= 1.43D-05 Max= 2.63D-06 + Root I= 2 Norm= 2.06D-05 Max= 4.02D-06 + Root I= 3 Norm= 5.70D-05 Max= 9.27D-06 + Root I= 4 Norm= 2.20D-04 Max= 3.40D-05 + Root I= 5 Norm= 1.84D-05 Max= 2.91D-06 + Root I= 6 Norm= 1.95D-05 Max= 3.12D-06 + Root I= 7 Norm= 1.61D-05 Max= 3.20D-06 + Root I= 8 Norm= 1.61D-05 Max= 3.71D-06 + Root I= 9 Norm= 1.05D-04 Max= 1.53D-05 + Root I= 10 Norm= 2.74D-04 Max= 4.07D-05 + Root I= 11 Norm= 6.35D-01 Max= 3.32D-01 + Root I= 12 Norm= 6.35D-01 Max= 3.56D-01 + New vectors created: 12 + + Right Eigenvector. + + Vector Nr. 91 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 92 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 93 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 94 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 95 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 96 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 97 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 98 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 99 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 100 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 101 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 102 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 102, NOld= 90, NNew= 12 + Right eigenvalues (eV) at iteration 8 + Root 1 = 7.918265108433 + Root 2 = 8.325809793350 + Root 3 = 12.950335383789 + Root 4 = 13.174990849350 + Root 5 = 16.372028438987 + Root 6 = 16.372028438987 + Root 7 = 16.394486208045 + Root 8 = 16.394486208045 + Root 9 = 17.684254922104 + Root 10 = 18.226951572023 + Norms of the Right Residuals + Root I= 1 Norm= 1.98D-06 Max= 2.78D-07 + Root I= 2 Norm= 2.94D-06 Max= 5.34D-07 + Root I= 3 Norm= 8.14D-06 Max= 1.41D-06 + Root I= 4 Norm= 3.42D-05 Max= 8.39D-06 + Root I= 5 Norm= 3.29D-06 Max= 7.58D-07 + Root I= 6 Norm= 2.68D-06 Max= 5.11D-07 + Root I= 7 Norm= 2.31D-06 Max= 3.52D-07 + Root I= 8 Norm= 2.26D-06 Max= 3.33D-07 + Root I= 9 Norm= 1.89D-05 Max= 2.07D-06 + Root I= 10 Norm= 4.72D-05 Max= 9.13D-06 + New vectors created: 8 + + Right Eigenvector. + + Vector Nr. 103 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 104 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 105 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 106 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 107 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 108 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 109 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 110 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 110, NOld= 102, NNew= 8 + Right eigenvalues (eV) at iteration 9 + Root 1 = 7.918265164275 + Root 2 = 8.325809766458 + Root 3 = 12.950335370032 + Root 4 = 13.174989782739 + Root 5 = 16.372029068744 + Root 6 = 16.372029069360 + Root 7 = 16.394486029519 + Root 8 = 16.394486029519 + Root 9 = 17.684254796406 + Root 10 = 18.226955336291 + Norms of the Right Residuals + Root I= 1 Norm= 1.83D-06 Max= 2.63D-07 + Root I= 2 Norm= 3.98D-07 Max= 5.93D-08 + Root I= 3 Norm= 3.20D-06 Max= 4.12D-07 + Root I= 4 Norm= 3.78D-06 Max= 6.27D-07 + Root I= 5 Norm= 7.28D-07 Max= 1.20D-07 + Root I= 6 Norm= 7.30D-07 Max= 1.53D-07 + Root I= 7 Norm= 3.34D-07 Max= 4.35D-08 + Root I= 8 Norm= 3.32D-07 Max= 4.36D-08 + Root I= 9 Norm= 3.29D-06 Max= 4.49D-07 + Root I= 10 Norm= 5.08D-06 Max= 8.25D-07 + New vectors created: 5 + + Right Eigenvector. + + Vector Nr. 111 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 112 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 113 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 114 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 115 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 115, NOld= 110, NNew= 5 + Right eigenvalues (eV) at iteration 10 + Root 1 = 7.918265151320 + Root 2 = 8.325809766458 + Root 3 = 12.950335345555 + Root 4 = 13.174989782739 + Root 5 = 16.372029122454 + Root 6 = 16.372029123573 + Root 7 = 16.394486049419 + Root 8 = 16.394486049490 + Root 9 = 17.684254796406 + Root 10 = 18.226955244334 + Norms of the Right Residuals + Root I= 1 Norm= 1.81D-06 Max= 2.54D-07 + Root I= 2 Norm= 3.98D-07 Max= 5.93D-08 + Root I= 3 Norm= 3.20D-06 Max= 3.95D-07 + Root I= 4 Norm= 3.78D-06 Max= 6.27D-07 + Root I= 5 Norm= 2.44D-07 Max= 2.95D-08 + Root I= 6 Norm= 1.93D-07 Max= 2.55D-08 + Root I= 7 Norm= 3.45D-07 Max= 5.35D-08 + Root I= 8 Norm= 3.51D-07 Max= 5.41D-08 + Root I= 9 Norm= 3.29D-06 Max= 4.49D-07 + Root I= 10 Norm= 6.71D-07 Max= 1.14D-07 + New vectors created: 4 + + Right Eigenvector. + + Vector Nr. 116 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 117 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 118 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 119 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 119, NOld= 115, NNew= 4 + Right eigenvalues (eV) at iteration 11 + Root 1 = 7.918265151320 + Root 2 = 8.325809766458 + Root 3 = 12.950335345555 + Root 4 = 13.174989782739 + Root 5 = 16.372029125484 + Root 6 = 16.372029125976 + Root 7 = 16.394486047352 + Root 8 = 16.394486049575 + Root 9 = 17.684254796406 + Root 10 = 18.226955244334 + Norms of the Right Residuals + Root I= 1 Norm= 1.81D-06 Max= 2.54D-07 + Root I= 2 Norm= 3.98D-07 Max= 5.93D-08 + Root I= 3 Norm= 3.20D-06 Max= 3.95D-07 + Root I= 4 Norm= 3.78D-06 Max= 6.27D-07 + Root I= 5 Norm= 1.83D-07 Max= 2.73D-08 + Root I= 6 Norm= 1.53D-07 Max= 2.47D-08 + Root I= 7 Norm= 7.16D-08 Max= 1.08D-08 + Root I= 8 Norm= 1.43D-07 Max= 2.69D-08 + Root I= 9 Norm= 3.29D-06 Max= 4.49D-07 + Root I= 10 Norm= 6.71D-07 Max= 1.14D-07 + New vectors created: 2 + + Right Eigenvector. + + Vector Nr. 120 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 121 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 121, NOld= 119, NNew= 2 + Right eigenvalues (eV) at iteration 12 + Root 1 = 7.918265151320 + Root 2 = 8.325809766458 + Root 3 = 12.950335345555 + Root 4 = 13.174989782739 + Root 5 = 16.372029123873 + Root 6 = 16.372029126066 + Root 7 = 16.394486047542 + Root 8 = 16.394486048445 + Root 9 = 17.684254796406 + Root 10 = 18.226955244335 + Norms of the Right Residuals + Root I= 1 Norm= 1.81D-06 Max= 2.54D-07 + Root I= 2 Norm= 3.98D-07 Max= 5.93D-08 + Root I= 3 Norm= 3.20D-06 Max= 3.95D-07 + Root I= 4 Norm= 3.78D-06 Max= 6.27D-07 + Root I= 5 Norm= 1.69D-07 Max= 2.41D-08 + Root I= 6 Norm= 1.51D-07 Max= 2.29D-08 + Root I= 7 Norm= 8.91D-08 Max= 1.23D-08 + Root I= 8 Norm= 1.47D-07 Max= 2.86D-08 + Root I= 9 Norm= 3.29D-06 Max= 4.49D-07 + Root I= 10 Norm= 6.71D-07 Max= 1.14D-07 + New vectors created: 2 + + Right Eigenvector. + + Vector Nr. 122 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 123 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 123, NOld= 121, NNew= 2 + Right eigenvalues (eV) at iteration 13 + Root 1 = 7.918265151320 + Root 2 = 8.325809766458 + Root 3 = 12.950335345555 + Root 4 = 13.174989782739 + Root 5 = 16.372029124091 + Root 6 = 16.372029126020 + Root 7 = 16.394486047789 + Root 8 = 16.394486048061 + Root 9 = 17.684254796406 + Root 10 = 18.226955244335 + Norms of the Right Residuals + Root I= 1 Norm= 1.81D-06 Max= 2.54D-07 + Root I= 2 Norm= 3.98D-07 Max= 5.93D-08 + Root I= 3 Norm= 3.20D-06 Max= 3.95D-07 + Root I= 4 Norm= 3.78D-06 Max= 6.27D-07 + Root I= 5 Norm= 1.62D-07 Max= 2.42D-08 + Root I= 6 Norm= 1.53D-07 Max= 2.31D-08 + Root I= 7 Norm= 1.72D-07 Max= 2.73D-08 + Root I= 8 Norm= 2.06D-07 Max= 3.82D-08 + Root I= 9 Norm= 3.29D-06 Max= 4.49D-07 + Root I= 10 Norm= 6.71D-07 Max= 1.14D-07 + New vectors created: 3 + + Right Eigenvector. + + Vector Nr. 124 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 125 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 126 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 126, NOld= 123, NNew= 3 + Right eigenvalues (eV) at iteration 14 + Root 1 = 7.918265151320 + Root 2 = 8.325809766458 + Root 3 = 12.950335345555 + Root 4 = 13.174989782739 + Root 5 = 16.372029123933 + Root 6 = 16.372029125471 + Root 7 = 16.394486047681 + Root 8 = 16.394486048599 + Root 9 = 17.684254796406 + Root 10 = 18.226955244335 + Norms of the Right Residuals + Root I= 1 Norm= 1.81D-06 Max= 2.54D-07 + Root I= 2 Norm= 3.98D-07 Max= 5.93D-08 + Root I= 3 Norm= 3.20D-06 Max= 3.95D-07 + Root I= 4 Norm= 3.78D-06 Max= 6.27D-07 + Root I= 5 Norm= 1.60D-07 Max= 2.52D-08 + Root I= 6 Norm= 1.46D-07 Max= 2.37D-08 + Root I= 7 Norm= 7.75D-08 Max= 1.28D-08 + Root I= 8 Norm= 1.18D-07 Max= 2.17D-08 + Root I= 9 Norm= 3.29D-06 Max= 4.49D-07 + Root I= 10 Norm= 6.71D-07 Max= 1.14D-07 + New vectors created: 0 + Final Eigenvalues for Irrep 1: + Root Hartree eV nm + 1 0.290990902628 7.918265151320 156.579989647523 + 2 0.305967892304 8.325809766458 148.915470110180 + 3 0.475916087618 12.950335345555 95.738206180550 + 4 0.484171986632 13.174989782739 94.105718172503 + 5 0.601661025690 16.372029123933 75.729273753095 + 6 0.601661025746 16.372029125471 75.729273745983 + 7 0.602486302488 16.394486047681 75.625540917484 + 8 0.602486302522 16.394486048599 75.625540913248 + 9 0.649884433922 17.684254796406 70.109930539567 + 10 0.669828309276 18.226955244335 68.022434838938 + + ============================================== + + EOM-CCSD transition properties + + ============================================== + + Excitation energies and oscillator strengths: + + ---------------------------------------------- + Excited State 1: Singlet-A 7.9183 eV 156.58 nm f=? + Right Eigenvector + Alpha Singles Amplitudes + I SymI A SymA Value + 1 1 2 1 -0.666574 + Beta Singles Amplitudes + I SymI A SymA Value + 1 1 2 1 -0.666574 + Alpha-Beta Doubles Amplitudes + I SymI J SymJ A SymA B SymB Value + 1 1 1 1 2 1 3 1 0.119324 + 1 1 1 1 2 1 7 1 0.169718 + 1 1 1 1 3 1 2 1 0.119324 + 1 1 1 1 7 1 2 1 0.169718 + + ---------------------------------------------- + Excited State 2: Singlet-A 8.3258 eV 148.92 nm f=? + Right Eigenvector + Alpha Singles Amplitudes + I SymI A SymA Value + 1 1 3 1 -0.175129 + 1 1 7 1 -0.139742 + Beta Singles Amplitudes + I SymI A SymA Value + 1 1 3 1 -0.175129 + 1 1 7 1 -0.139742 + Alpha-Beta Doubles Amplitudes + I SymI J SymJ A SymA B SymB Value + 1 1 1 1 2 1 2 1 0.927130 + 1 1 1 1 2 1 4 1 0.112599 + 1 1 1 1 4 1 2 1 0.112599 + + ---------------------------------------------- + Excited State 3: Singlet-A 12.9503 eV 95.74 nm f=? + Right Eigenvector + Alpha Singles Amplitudes + I SymI A SymA Value + 1 1 4 1 -0.536760 + Beta Singles Amplitudes + I SymI A SymA Value + 1 1 4 1 -0.536760 + Alpha-Beta Doubles Amplitudes + I SymI J SymJ A SymA B SymB Value + 1 1 1 1 2 1 3 1 0.439974 + 1 1 1 1 3 1 2 1 0.439974 + + ---------------------------------------------- + Excited State 4: Singlet-A 13.1750 eV 94.11 nm f=? + Right Eigenvector + Alpha Singles Amplitudes + I SymI A SymA Value + 1 1 3 1 0.553343 + Beta Singles Amplitudes + I SymI A SymA Value + 1 1 3 1 0.553343 + Alpha-Beta Doubles Amplitudes + I SymI J SymJ A SymA B SymB Value + 1 1 1 1 2 1 2 1 0.269729 + 1 1 1 1 2 1 4 1 -0.359448 + 1 1 1 1 4 1 2 1 -0.359448 + 1 1 1 1 4 1 4 1 -0.184248 + + ---------------------------------------------- + Excited State 5: Singlet-A 16.3720 eV 75.73 nm f=? + Right Eigenvector + Alpha Singles Amplitudes + I SymI A SymA Value + 1 1 5 1 -0.612116 + Beta Singles Amplitudes + I SymI A SymA Value + 1 1 5 1 -0.612116 + Alpha-Beta Doubles Amplitudes + I SymI J SymJ A SymA B SymB Value + 1 1 1 1 2 1 8 1 0.182129 + 1 1 1 1 2 1 9 1 -0.288952 + 1 1 1 1 8 1 2 1 0.182129 + 1 1 1 1 9 1 2 1 -0.288952 + + ---------------------------------------------- + Excited State 6: Singlet-A 16.3720 eV 75.73 nm f=? + Right Eigenvector + Alpha Singles Amplitudes + I SymI A SymA Value + 1 1 5 1 -0.148900 + 1 1 6 1 -0.593765 + Beta Singles Amplitudes + I SymI A SymA Value + 1 1 5 1 -0.148900 + 1 1 6 1 -0.593765 + Alpha-Beta Doubles Amplitudes + I SymI J SymJ A SymA B SymB Value + 1 1 1 1 2 1 8 1 0.323427 + 1 1 1 1 2 1 9 1 0.109813 + 1 1 1 1 8 1 2 1 0.323427 + 1 1 1 1 9 1 2 1 0.109813 + + ---------------------------------------------- + Excited State 7: Singlet-A 16.3945 eV 75.63 nm f=? + Right Eigenvector + Alpha Singles Amplitudes + I SymI A SymA Value + 1 1 8 1 -0.369781 + 1 1 9 1 -0.278777 + Beta Singles Amplitudes + I SymI A SymA Value + 1 1 8 1 -0.369781 + 1 1 9 1 -0.278777 + Alpha-Beta Doubles Amplitudes + I SymI J SymJ A SymA B SymB Value + 1 1 1 1 2 1 6 1 0.520505 + 1 1 1 1 4 1 6 1 0.101628 + 1 1 1 1 6 1 2 1 0.520505 + 1 1 1 1 6 1 4 1 0.101628 + + ---------------------------------------------- + Excited State 8: Singlet-A 16.3945 eV 75.63 nm f=? + Right Eigenvector + Alpha Singles Amplitudes + I SymI A SymA Value + 1 1 8 1 0.458543 + Beta Singles Amplitudes + I SymI A SymA Value + 1 1 8 1 0.458543 + Alpha-Beta Doubles Amplitudes + I SymI J SymJ A SymA B SymB Value + 1 1 1 1 2 1 5 1 -0.341497 + 1 1 1 1 2 1 6 1 -0.394655 + 1 1 1 1 5 1 2 1 -0.341497 + 1 1 1 1 6 1 2 1 -0.394655 + + ---------------------------------------------- + Excited State 9: Singlet-A 17.6843 eV 70.11 nm f=? + Right Eigenvector + Alpha Singles Amplitudes + I SymI A SymA Value + 1 1 7 1 -0.645394 + Beta Singles Amplitudes + I SymI A SymA Value + 1 1 7 1 -0.645394 + Alpha-Beta Doubles Amplitudes + I SymI J SymJ A SymA B SymB Value + 1 1 1 1 2 1 2 1 -0.216576 + 1 1 1 1 2 1 10 1 0.201348 + 1 1 1 1 10 1 2 1 0.201348 + + ---------------------------------------------- + Excited State 10: Singlet-A 18.2270 eV 68.02 nm f=? + Right Eigenvector + Alpha Singles Amplitudes + I SymI A SymA Value + 1 1 4 1 0.280108 + 1 1 10 1 0.234908 + Beta Singles Amplitudes + I SymI A SymA Value + 1 1 4 1 0.280108 + 1 1 10 1 0.234908 + Alpha-Beta Doubles Amplitudes + I SymI J SymJ A SymA B SymB Value + 1 1 1 1 2 1 3 1 0.253383 + 1 1 1 1 2 1 7 1 -0.516746 + 1 1 1 1 3 1 2 1 0.253383 + 1 1 1 1 4 1 7 1 -0.147046 + 1 1 1 1 7 1 2 1 -0.516746 + 1 1 1 1 7 1 4 1 -0.147046 + Total Energy, E(EOM-CCSD) = -0.338384811138 + SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=2 NState= 10 LETran= 350. + Discarding MO integrals. + Leave Link 913 at Fri Dec 4 12:55:02 2020, MaxMem= 33554432 cpu: 8.6 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l108.exe) + Variable Step Value + -------- ---- ----------- + 1 38 4.535343 + Leave Link 108 at Fri Dec 4 12:55:02 2020, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe) + --------------------------------------------------------------------------------------------------- + Z-MATRIX (ANGSTROMS AND DEGREES) + CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J + --------------------------------------------------------------------------------------------------- + 1 1 H + 2 2 H 1 2.400000( 1) + --------------------------------------------------------------------------------------------------- + Z-Matrix orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 0.000000 0.000000 2.400000 + --------------------------------------------------------------------- + Symmetry turned off by external request. + Stoichiometry H2 + Framework group D*H[C*(H.H)] + Deg. of freedom 1 + Full point group D*H NOp 8 + Rotational constants (GHZ): 0.0000000 174.1163543 174.1163543 + Leave Link 202 at Fri Dec 4 12:55:02 2020, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) + Standard basis: CC-pVQZ (6D, 10F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + 70 basis functions, 74 primitive gaussians, 70 cartesian basis functions + 1 alpha electrons 1 beta electrons + nuclear repulsion energy 0.2204905036 Hartrees. + IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 + IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 + NAtoms= 2 NActive= 2 NUniq= 2 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 1 integral format. + Two-electron integral symmetry is turned off. + Leave Link 301 at Fri Dec 4 12:55:02 2020, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + NBasis= 70 RedAO= T EigKep= 1.72D-03 NBF= 70 + NBsUse= 70 1.00D-06 EigRej= -1.00D+00 NBFU= 70 + Leave Link 302 at Fri Dec 4 12:55:03 2020, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l308.exe) + Leave Link 308 at Fri Dec 4 12:55:03 2020, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Fri Dec 4 12:55:03 2020, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) + Initial guess from the checkpoint file: "./Gau-33080.chk" + B after Tr= 0.000000 0.000000 0.047243 + Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. + Guess basis will be translated and rotated to current coordinates. + JPrj=2 DoOrth=T DoCkMO=T. + Generating alternative initial guess. + ExpMin= 8.99D-02 ExpMax= 8.26D+01 ExpMxC= 8.26D+01 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 + Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Harris En=-0.979769692824684 + Leave Link 401 at Fri Dec 4 12:55:04 2020, MaxMem= 33554432 cpu: 0.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe) + Closed shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + Two-electron integral symmetry not used. + Keep R1 ints in memory in canonical form, NReq=5071765. + IVT= 34094 IEndB= 34094 NGot= 33554432 MDV= 30431484 + LenX= 30431484 LenY= 30426143 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 2485 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + + Cycle 1 Pass 1 IDiag 1: + E=-0.880354233470855 + DIIS: error= 8.97D-04 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin=-0.880354233470855 IErMin= 1 ErrMin= 8.97D-04 + ErrMax= 8.97D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.86D-06 BMatP= 4.86D-06 + IDIUse=3 WtCom= 9.91D-01 WtEn= 8.97D-03 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 1.528 Goal= None Shift= 0.000 + RMSDP=5.66D-05 MaxDP=1.37D-03 OVMax= 2.36D-03 + + Cycle 2 Pass 1 IDiag 1: + E=-0.880364716825604 Delta-E= -0.000010483355 Rises=F Damp=F + DIIS: error= 1.35D-04 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin=-0.880364716825604 IErMin= 2 ErrMin= 1.35D-04 + ErrMax= 1.35D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.46D-07 BMatP= 4.86D-06 + IDIUse=3 WtCom= 9.99D-01 WtEn= 1.35D-03 + Coeff-Com: -0.164D+00 0.116D+01 + Coeff-En: 0.000D+00 0.100D+01 + Coeff: -0.164D+00 0.116D+01 + Gap= 0.277 Goal= None Shift= 0.000 + RMSDP=1.90D-05 MaxDP=4.31D-04 DE=-1.05D-05 OVMax= 6.31D-04 + + Cycle 3 Pass 1 IDiag 1: + E=-0.880365229153999 Delta-E= -0.000000512328 Rises=F Damp=F + DIIS: error= 1.43D-05 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin=-0.880365229153999 IErMin= 3 ErrMin= 1.43D-05 + ErrMax= 1.43D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.25D-09 BMatP= 1.46D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.275D-01-0.248D+00 0.122D+01 + Coeff: 0.275D-01-0.248D+00 0.122D+01 + Gap= 0.277 Goal= None Shift= 0.000 + RMSDP=3.58D-06 MaxDP=8.03D-05 DE=-5.12D-07 OVMax= 8.77D-05 + + Cycle 4 Pass 1 IDiag 1: + E=-0.880365237408880 Delta-E= -0.000000008255 Rises=F Damp=F + DIIS: error= 8.74D-07 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin=-0.880365237408880 IErMin= 4 ErrMin= 8.74D-07 + ErrMax= 8.74D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.06D-11 BMatP= 2.25D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.279D-02 0.283D-01-0.182D+00 0.116D+01 + Coeff: -0.279D-02 0.283D-01-0.182D+00 0.116D+01 + Gap= 0.277 Goal= None Shift= 0.000 + RMSDP=2.72D-07 MaxDP=6.33D-06 DE=-8.25D-09 OVMax= 4.75D-06 + + Cycle 5 Pass 1 IDiag 1: + E=-0.880365237437298 Delta-E= -0.000000000028 Rises=F Damp=F + DIIS: error= 3.69D-08 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin=-0.880365237437298 IErMin= 5 ErrMin= 3.69D-08 + ErrMax= 3.69D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.69D-14 BMatP= 1.06D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.234D-03-0.250D-02 0.168D-01-0.130D+00 0.112D+01 + Coeff: 0.234D-03-0.250D-02 0.168D-01-0.130D+00 0.112D+01 + Gap= 0.277 Goal= None Shift= 0.000 + RMSDP=9.39D-09 MaxDP=1.88D-07 DE=-2.84D-11 OVMax= 1.65D-07 + + SCF Done: E(RHF) = -0.880365237437 A.U. after 5 cycles + NFock= 5 Conv=0.94D-08 -V/T= 2.3482 + KE= 6.529689305847D-01 PE=-2.134025902043D+00 EE= 3.802012304421D-01 + Leave Link 502 at Fri Dec 4 12:55:05 2020, MaxMem= 33554432 cpu: 0.3 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) + Range of M.O.s used for correlation: 1 70 + NBasis= 70 NAE= 1 NBE= 1 NFC= 0 NFV= 0 + NROrb= 70 NOA= 1 NOB= 1 NVA= 69 NVB= 69 + + **** Warning!!: The largest alpha MO coefficient is 0.12386092D+02 + + Leave Link 801 at Fri Dec 4 12:55:05 2020, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l914.exe) + RHF ground state + Change in basis so generating new CIS guesses. + MDV= 33554432 DFT=F DoStab=F Mixed=F DoRPA=F DoScal=F NonHer=F + Keep R1, R2, and R3 ints in memory in canonical form, NReq=11207707. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 2485 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Making orbital integer symmetry assigments: + 40 initial guesses have been made. + Convergence on wavefunction: 0.001000000000000 + Davidson Disk Diagonalization: ConvIn= 1.00D-03 SkipCon=T Conv= 1.00D-03. + Max sub-space: 200 roots to seek: 40 dimension of matrix: 138 + Iteration 1 Dimension 40 NMult 0 NNew 40 + CISAX will form 40 AO SS matrices at one time. + NMat= 40 NSing= 40 JSym2X= 0. + New state 5 was old state 6 + New state 6 was old state 5 + Excitation Energies [eV] at current iteration: + Root 1 : 5.858499182411890 + Root 2 : 11.974132264085630 + Root 3 : 12.693339113352180 + Root 4 : 15.222139665892440 + Root 5 : 15.618506420496820 + Root 6 : 15.618506420496850 + Root 7 : 17.869857607096880 + Root 8 : 17.869857607097000 + Root 9 : 23.113625682618990 + Root 10 : 32.657142484825350 + Root 11 : 34.977096707533970 + Root 12 : 50.235968364734570 + Root 13 : 50.235968364734980 + Root 14 : 51.846773985430150 + Root 15 : 51.846773985430860 + Root 16 : 51.924099704132490 + Root 17 : 53.835338382287550 + Root 18 : 54.520251286287680 + Root 19 : 55.978817655107560 + Root 20 : 55.978817655107840 + Root 21 : 56.791808295331090 + Root 22 : 56.791808295331190 + Root 23 : 57.066355582857880 + Root 24 : 57.066355582857880 + Root 25 : 59.158525385966340 + Root 26 : 59.158525385966350 + Root 27 : 69.431182757881810 + Root 28 : 84.432813056852400 + Root 29 : 84.459956826145670 + Root 30 : 119.910416089770500 + Root 31 : 119.910416089771600 + Root 32 : 121.046077594927100 + Root 33 : 121.046077594927300 + Root 34 : 121.493315482222100 + Root 35 : 124.602868015994400 + Root 36 : 163.023038453961600 + Root 37 : 163.023038453961900 + Root 38 : 163.032262302549800 + Root 39 : 163.048763492001300 + Root 40 : 163.048763492001500 + Iteration 2 Dimension 63 NMult 40 NNew 23 + CISAX will form 23 AO SS matrices at one time. + NMat= 23 NSing= 23 JSym2X= 0. + Root 1 has converged. + Root 2 has converged. + Root 3 has converged. + Root 4 has converged. + New state 5 was old state 6 + Root 5 not converged, maximum delta is 0.090739884537050 + New state 6 was old state 5 + Root 6 not converged, maximum delta is 0.090739884537051 + Root 7 not converged, maximum delta is 0.236168507309299 + Root 8 not converged, maximum delta is 0.236168507309299 + Root 9 has converged. + Root 10 has converged. + Excitation Energies [eV] at current iteration: + Root 1 : 5.858459524607281 Change is -0.000039657804609 + Root 2 : 11.974090335121530 Change is -0.000041928964108 + Root 3 : 12.693283011377880 Change is -0.000056101974299 + Root 4 : 15.222119745716350 Change is -0.000019920176083 + Root 5 : 15.618495713960270 Change is -0.000010706536579 + Root 6 : 15.618495713960320 Change is -0.000010706536498 + Root 7 : 17.869848043354290 Change is -0.000009563742590 + Root 8 : 17.869848043354480 Change is -0.000009563742520 + Root 9 : 23.113612797042890 Change is -0.000012885576096 + Root 10 : 32.657032867538020 Change is -0.000109617287333 + Root 11 : 34.976973038732080 Change is -0.000123668801894 + Root 12 : 50.235909352284000 Change is -0.000059012450570 + Root 13 : 50.235909352284370 Change is -0.000059012450612 + Root 14 : 51.846686638123860 Change is -0.000087347306279 + Root 15 : 51.846686638124450 Change is -0.000087347306412 + Root 16 : 51.923993301824740 Change is -0.000106402307755 + Root 17 : 53.835262199476260 Change is -0.000076182811292 + Root 18 : 54.520138428594390 Change is -0.000112857693292 + Root 19 : 55.978706810303470 Change is -0.000110844804090 + Root 20 : 55.978706810303780 Change is -0.000110844804066 + Root 21 : 56.791683093940900 Change is -0.000125201390186 + Root 22 : 56.791683093940920 Change is -0.000125201390271 + Root 23 : 57.066205783076330 Change is -0.000149799781545 + Root 24 : 57.066205783076470 Change is -0.000149799781412 + Root 25 : 59.158379192672620 Change is -0.000146193293720 + Root 26 : 59.158379192672640 Change is -0.000146193293708 + Root 27 : 69.431017687107110 Change is -0.000165070774695 + Root 28 : 84.432188922298650 Change is -0.000624134553735 + Root 29 : 84.459321491733140 Change is -0.000635334412534 + Root 30 : 119.909981012500100 Change is -0.000435077270428 + Root 31 : 119.909981012501200 Change is -0.000435077270428 + Root 32 : 121.045635653143100 Change is -0.000441941784013 + Root 33 : 121.045635653143200 Change is -0.000441941784134 + Root 34 : 121.492892565124200 Change is -0.000422917097899 + Root 35 : 124.602432549212800 Change is -0.000435466781638 + Root 36 : 163.023037076385000 Change is -0.000001377576603 + Root 37 : 163.023037076385300 Change is -0.000001377576676 + Root 38 : 163.032260762757200 Change is -0.000001539792572 + Root 39 : 163.048761977045300 Change is -0.000001514955989 + Root 40 : 163.048761977045300 Change is -0.000001514956110 + Convergence achieved on expansion vectors. + *********************************************************************** + Excited states from singles matrix: + *********************************************************************** + + 1PDM for each excited state written to RWF 633 + Ground to excited state transition densities written to RWF 633 + Ground to excited state transition electric dipole moments (Au): + state X Y Z Dip. S. Osc. + 1 0.0000 0.0000 3.2546 10.5927 1.5204 + 2 0.0000 0.0000 0.0000 0.0000 0.0000 + 3 0.0000 0.0000 0.1515 0.0230 0.0071 + 4 0.0000 0.0000 0.0000 0.0000 0.0000 + 5 -0.4470 1.4438 0.0000 2.2842 0.8741 + 6 1.4438 0.4470 0.0000 2.2842 0.8741 + 7 0.0000 0.0000 0.0000 0.0000 0.0000 + 8 0.0000 0.0000 0.0000 0.0000 0.0000 + 9 0.0000 0.0000 0.5140 0.2642 0.1496 + 10 0.0000 0.0000 0.0000 0.0000 0.0000 + Ground to excited state transition velocity dipole moments (Au): + state X Y Z Dip. S. Osc. + 1 0.0000 0.0000 -0.2372 0.0563 0.1742 + 2 0.0000 0.0000 0.0000 0.0000 0.0000 + 3 0.0000 0.0000 0.1305 0.0170 0.0243 + 4 0.0000 0.0000 0.0000 0.0000 0.0000 + 5 0.1745 -0.5635 0.0000 0.3480 0.4042 + 6 -0.5635 -0.1745 0.0000 0.3480 0.4042 + 7 0.0000 0.0000 0.0000 0.0000 0.0000 + 8 0.0000 0.0000 0.0000 0.0000 0.0000 + 9 0.0000 0.0000 -0.3891 0.1514 0.1188 + 10 0.0000 0.0000 0.0000 0.0000 0.0000 + Ground to excited state transition magnetic dipole moments (Au): + state X Y Z + 1 0.0000 0.0000 0.0000 + 2 0.0000 0.0000 0.0000 + 3 0.0000 0.0000 0.0000 + 4 0.0000 0.0000 0.0000 + 5 1.2778 0.3957 0.0000 + 6 0.3957 -1.2778 0.0000 + 7 -0.9727 -0.5602 0.0000 + 8 -0.5602 0.9727 0.0000 + 9 0.0000 0.0000 0.0000 + 10 0.0000 0.0000 0.0000 + Ground to excited state transition velocity quadrupole moments (Au): + state XX YY ZZ XY XZ YZ + 1 0.0000 0.0000 -1.0757 0.0000 0.0000 0.0000 + 2 -0.8951 -0.8951 -0.6161 0.0000 0.0000 0.0000 + 3 0.0000 0.0000 0.5916 0.0000 0.0000 0.0000 + 4 -0.0322 -0.0322 2.4567 0.0000 0.0000 0.0000 + 5 0.0000 0.0000 0.0000 0.0000 0.3957 -1.2778 + 6 0.0000 0.0000 0.0000 0.0000 -1.2778 -0.3957 + 7 0.0000 0.0000 0.0000 0.0000 -0.7698 1.3366 + 8 0.0000 0.0000 0.0000 0.0000 1.3366 0.7698 + 9 0.0000 0.0000 -1.7648 0.0000 0.0000 0.0000 + 10 0.0110 0.0110 0.6200 0.0000 0.0000 0.0000 + <0|del|b> * + <0|del|b> * + Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss) + state XX YY ZZ R(velocity) E-M Angle + 1 0.0000 0.0000 0.0000 0.0000 90.00 + 2 0.0000 0.0000 0.0000 0.0000 90.00 + 3 0.0000 0.0000 0.0000 0.0000 90.00 + 4 0.0000 0.0000 0.0000 0.0000 90.00 + 5 0.0000 0.0000 0.0000 0.0000 90.00 + 6 0.0000 0.0000 0.0000 0.0000 90.00 + 7 0.0000 0.0000 0.0000 0.0000 90.00 + 8 0.0000 0.0000 0.0000 0.0000 90.00 + 9 0.0000 0.0000 0.0000 0.0000 90.00 + 10 0.0000 0.0000 0.0000 0.0000 90.00 + 1/2[<0|r|b>* + (<0|rxdel|b>*)*] + Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss) + state XX YY ZZ R(length) + 1 0.0000 0.0000 0.0000 0.0000 + 2 0.0000 0.0000 0.0000 0.0000 + 3 0.0000 0.0000 0.0000 0.0000 + 4 0.0000 0.0000 0.0000 0.0000 + 5 403.8865 -403.9634 0.0000 -0.0256 + 6 -403.9634 403.8865 0.0000 -0.0256 + 7 0.0000 0.0000 0.0000 0.0000 + 8 0.0000 0.0000 0.0000 0.0000 + 9 0.0000 0.0000 0.0000 0.0000 + 10 0.0000 0.0000 0.0000 0.0000 + 1/2[<0|del|b>* + (<0|r|b>*)*] (Au) + state X Y Z Dip. S. Osc.(frdel) + 1 0.0000 0.0000 -0.7720 0.7720 0.5146 + 2 0.0000 0.0000 0.0000 0.0000 0.0000 + 3 0.0000 0.0000 0.0198 -0.0198 -0.0132 + 4 0.0000 0.0000 0.0000 0.0000 0.0000 + 5 -0.0780 -0.8136 0.0000 0.8915 0.5944 + 6 -0.8136 -0.0780 0.0000 0.8915 0.5944 + 7 0.0000 0.0000 0.0000 0.0000 0.0000 + 8 0.0000 0.0000 0.0000 0.0000 0.0000 + 9 0.0000 0.0000 -0.2000 0.2000 0.1333 + 10 0.0000 0.0000 0.0000 0.0000 0.0000 + + Excitation energies and oscillator strengths: + + Excited state symmetry could not be determined. + Excited State 1: Singlet-?Sym 5.8585 eV 211.63 nm f=1.5204 =0.000 + 1 -> 2 0.69953 + 1 -> 4 -0.10050 + + Excited state symmetry could not be determined. + Excited State 2: Singlet-?Sym 11.9741 eV 103.54 nm f=0.0000 =0.000 + 1 -> 3 0.70615 + + Excited state symmetry could not be determined. + Excited State 3: Singlet-?Sym 12.6933 eV 97.68 nm f=0.0071 =0.000 + 1 -> 2 0.10045 + 1 -> 4 0.69950 + + Excited state symmetry could not be determined. + Excited State 4: Singlet-?Sym 15.2221 eV 81.45 nm f=0.0000 =0.000 + 1 -> 5 0.70589 + + Excited state symmetry could not be determined. + Excited State 5: Singlet-?Sym 15.6185 eV 79.38 nm f=0.8741 =0.000 + 1 -> 6 -0.52930 + 1 -> 7 0.46882 + + Excited state symmetry could not be determined. + Excited State 6: Singlet-?Sym 15.6185 eV 79.38 nm f=0.8741 =0.000 + 1 -> 6 0.46882 + 1 -> 7 0.52930 + + Excited state symmetry could not be determined. + Excited State 7: Singlet-?Sym 17.8698 eV 69.38 nm f=0.0000 =0.000 + 1 -> 8 0.70489 + + Excited state symmetry could not be determined. + Excited State 8: Singlet-?Sym 17.8698 eV 69.38 nm f=0.0000 =0.000 + 1 -> 9 0.70489 + + Excited state symmetry could not be determined. + Excited State 9: Singlet-?Sym 23.1136 eV 53.64 nm f=0.1496 =0.000 + 1 -> 10 0.70573 + + Excited state symmetry could not be determined. + Excited State 10: Singlet-?Sym 32.6570 eV 37.97 nm f=0.0000 =0.000 + 1 -> 11 0.70656 + This state for optimization and/or second-order correction. + Total Energy, E(CIS) = 0.319758689922 + Copying the excited state density for this state as the 1-particle RhoCI density. + SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 10 LETran= 190. + Leave Link 914 at Fri Dec 4 12:55:07 2020, MaxMem= 33554432 cpu: 0.7 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) + Windowed orbitals will be sorted by symmetry type. + Range of M.O.s used for correlation: 1 70 + NBasis= 70 NAE= 1 NBE= 1 NFC= 0 NFV= 0 + NROrb= 70 NOA= 1 NOB= 1 NVA= 69 NVB= 69 + + **** Warning!!: The largest alpha MO coefficient is 0.12386092D+02 + + Leave Link 801 at Fri Dec 4 12:55:07 2020, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe) + Closed-shell transformation, MDV= 33554432 ITran=4 ISComp=1. + Semi-Direct transformation. + ModeAB= 2 MOrb= 1 LenV= 33275977 + LASXX= 166635 LTotXX= 166635 LenRXX= 166635 + LTotAB= 173881 MaxLAS= 173950 LenRXY= 173950 + NonZer= 333270 LenScr= 917504 LnRSAI= 0 + LnScr1= 0 LExtra= 0 Total= 1258089 + MaxDsk= -1 SrtSym= F ITran= 4 + DoSDTr: NPSUse= 1 + JobTyp=0 Pass 1: I= 1 to 1. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Complete sort for second half transformation. + Second half transformation complete. + Spin components of T(2) and E(2): + alpha-alpha T2 = 0.0000000000D+00 E2= 0.0000000000D+00 + alpha-beta T2 = 0.9323702823D-01 E2= -0.6731075173D-01 + beta-beta T2 = 0.0000000000D+00 E2= 0.0000000000D+00 + ANorm= 0.1045579757D+01 + E2 = -0.6731075173D-01 EUMP2 = -0.94767598916837D+00 + Leave Link 804 at Fri Dec 4 12:55:08 2020, MaxMem= 33554432 cpu: 0.3 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe) + CIDS: MDV= 33554432. + IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0 + Using DD3R+UMP44R for 1st iteration, S=T. + Using DD4RQ for 2nd and later iterations. + Keep R2 and R3 ints in memory in canonical form, NReq=8119048. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 2485 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Coupled Cluster theory with single and double substitutions + =========================================================== + Iterations= 50 Convergence= 0.100D-07 + Iteration Nr. 1 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + MP4(R+Q)= 0.62758545D-02 + Maximum subspace dimension= 5 + Norm of the A-vectors is 1.6892509D-01 conv= 1.00D-06. + RLE energy= -0.1004812240 + E3= -0.28649114D-01 EUMP3= -0.97632510292D+00 + E4(DQ)= -0.16449421D-01 UMP4(DQ)= -0.99277452365D+00 + E4(SDQ)= -0.20569628D-01 UMP4(SDQ)= -0.99689473133D+00 + VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: + DE(Corr)= -0.89531635E-01 E(Corr)= -0.96989687211 + NORM(A)= 0.11365370D+01 + Iteration Nr. 2 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Norm of the A-vectors is 8.5983842D-02 conv= 1.00D-06. + RLE energy= -0.1347417322 + DE(Corr)= -0.11477413 E(CORR)= -0.99513936460 Delta=-2.52D-02 + NORM(A)= 0.12553001D+01 + Iteration Nr. 3 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Norm of the A-vectors is 3.2086717D-02 conv= 1.00D-06. + RLE energy= -0.1229920114 + DE(Corr)= -0.12882554 E(CORR)= -1.0091907819 Delta=-1.41D-02 + NORM(A)= 0.12134376D+01 + Iteration Nr. 4 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Norm of the A-vectors is 1.3090154D-02 conv= 1.00D-06. + RLE energy= -0.1278423937 + DE(Corr)= -0.12515596 E(CORR)= -1.0055211965 Delta= 3.67D-03 + NORM(A)= 0.12318767D+01 + Iteration Nr. 5 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Norm of the A-vectors is 4.1265500D-03 conv= 1.00D-06. + RLE energy= -0.1266896544 + DE(Corr)= -0.12722052 E(CORR)= -1.0075857615 Delta=-2.06D-03 + NORM(A)= 0.12272833D+01 + Iteration Nr. 6 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Norm of the A-vectors is 1.8159048D-04 conv= 1.00D-06. + RLE energy= -0.1267314339 + DE(Corr)= -0.12671108 E(CORR)= -1.0070763130 Delta= 5.09D-04 + NORM(A)= 0.12274545D+01 + Iteration Nr. 7 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Norm of the A-vectors is 3.3980621D-05 conv= 1.00D-06. + RLE energy= -0.1267390788 + DE(Corr)= -0.12673697 E(CORR)= -1.0071022114 Delta=-2.59D-05 + NORM(A)= 0.12274792D+01 + Iteration Nr. 8 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Norm of the A-vectors is 6.2489651D-06 conv= 1.00D-06. + RLE energy= -0.1267404445 + DE(Corr)= -0.12673978 E(CORR)= -1.0071050204 Delta=-2.81D-06 + NORM(A)= 0.12274838D+01 + Iteration Nr. 9 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Norm of the A-vectors is 1.0536018D-06 conv= 1.00D-06. + RLE energy= -0.1267402916 + DE(Corr)= -0.12674039 E(CORR)= -1.0071056229 Delta=-6.02D-07 + NORM(A)= 0.12274831D+01 + Iteration Nr. 10 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Norm of the A-vectors is 3.5749977D-07 conv= 1.00D-06. + RLE energy= -0.1267404459 + DE(Corr)= -0.12674034 E(CORR)= -1.0071055814 Delta= 4.15D-08 + NORM(A)= 0.12274837D+01 + Iteration Nr. 11 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Norm of the A-vectors is 2.2465466D-07 conv= 1.00D-06. + RLE energy= -0.1267403805 + DE(Corr)= -0.12674041 E(CORR)= -1.0071056465 Delta=-6.52D-08 + NORM(A)= 0.12274835D+01 + Iteration Nr. 12 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Norm of the A-vectors is 1.5459634D-08 conv= 1.00D-06. + RLE energy= -0.1267403841 + DE(Corr)= -0.12674038 E(CORR)= -1.0071056199 Delta= 2.66D-08 + NORM(A)= 0.12274835D+01 + Iteration Nr. 13 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Norm of the A-vectors is 2.5991662D-09 conv= 1.00D-06. + RLE energy= -0.1267403849 + DE(Corr)= -0.12674038 E(CORR)= -1.0071056220 Delta=-2.12D-09 + NORM(A)= 0.12274835D+01 + CI/CC converged in 13 iterations to DelEn=-2.12D-09 Conv= 1.00D-08 ErrA1= 2.60D-09 Conv= 1.00D-06 + Dominant configurations: + *********************** + Spin Case I J A B Value + ABAB 1 1 2 2 -0.655137D+00 + ABAB 1 1 2 4 -0.145029D+00 + ABAB 1 1 4 2 -0.145029D+00 + Largest amplitude= 6.55D-01 + + Z-AMPLITUDE ITERATIONS + + + ====================================== + + EOM-CCSD + + ====================================== + + Processing Closed Shell Singlets + + ***************************************************** + Starting Irrep 1 + Dimension of the space: + Singles AA= 69, Singles BB= 69, Doubles AA= 0, + Doubles AB= 4761, Doubles BB= 0, Total= 4830 + EnOnly = T DoTwo = F, DoSame = F, DoRgt = T, DoLft = F, DoTrip = F, + MSek = 10, InMSek = 10, MConv = 10, MaxMI = 200, Conv = 1.00D-05 + + Right Eigenvector. + + Vector Nr. 1 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 2 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 3 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 4 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 5 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 6 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 7 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 8 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 9 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 10 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 10, NOld= 0, NNew= 10 + Right eigenvalues (eV) at iteration 1 + Root 1 = 9.496091290748 + Root 2 = 15.183480904953 + Root 3 = 16.260510432002 + Root 4 = 18.523937309001 + Root 5 = 18.892814937646 + Root 6 = 18.892814937646 + Root 7 = 21.216036122422 + Root 8 = 21.216036122422 + Root 9 = 26.506939215302 + Root 10 = 36.153173371481 + Right complex eigenvalues found among the MSek states: 2 + Norms of the Right Residuals + Root I= 1 Norm= 4.47D-01 Max= 1.11D-01 + Root I= 2 Norm= 3.90D-01 Max= 1.24D-01 + Root I= 3 Norm= 4.66D-01 Max= 1.27D-01 + Root I= 4 Norm= 3.76D-01 Max= 1.41D-01 + Root I= 5 Norm= 3.79D-01 Max= 1.46D-01 + Root I= 6 Norm= 3.79D-01 Max= 1.63D-01 + Root I= 7 Norm= 3.61D-01 Max= 1.33D-01 + Root I= 8 Norm= 3.61D-01 Max= 1.29D-01 + Root I= 9 Norm= 3.84D-01 Max= 1.44D-01 + Root I= 10 Norm= 5.52D-01 Max= 1.65D-01 + Root I= 11 Norm= 8.89D-01 Max= 8.02D-01 + Root I= 12 Norm= 8.89D-01 Max= 6.41D-01 + New vectors created: 12 + + Right Eigenvector. + + Vector Nr. 11 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 12 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 13 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 14 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 15 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 16 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 17 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 18 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 19 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 20 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 21 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 22 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 22, NOld= 10, NNew= 12 + Renormalizing I= 5 Err= 2.05D-06 + Renormalizing I= 6 Err= 2.05D-06 + Right eigenvalues (eV) at iteration 2 + Root 1 = 8.041918421315 + Root 2 = 8.929504964638 + Root 3 = 13.476854190523 + Root 4 = 15.558266512466 + Root 5 = 16.600876886967 + Root 6 = 16.600876886967 + Root 7 = 17.150435530008 + Root 8 = 17.150435530093 + Root 9 = 17.710040281957 + Root 10 = 19.133314671717 + Right complex eigenvalues found among the MSek states: 2 + Norms of the Right Residuals + Root I= 1 Norm= 1.62D-01 Max= 3.03D-02 + Root I= 2 Norm= 1.73D-01 Max= 3.89D-02 + Root I= 3 Norm= 2.41D-01 Max= 6.03D-02 + Root I= 4 Norm= 3.78D-01 Max= 1.03D-01 + Root I= 5 Norm= 1.04D-01 Max= 5.10D-02 + Root I= 6 Norm= 1.04D-01 Max= 4.78D-02 + Root I= 7 Norm= 2.96D-01 Max= 4.44D-02 + Root I= 8 Norm= 2.96D-01 Max= 4.39D-02 + Root I= 9 Norm= 1.55D-01 Max= 3.72D-02 + Root I= 10 Norm= 2.45D-01 Max= 5.44D-02 + Root I= 11 Norm= 6.37D-01 Max= 4.26D-01 + Root I= 12 Norm= 6.37D-01 Max= 4.59D-01 + New vectors created: 12 + + Right Eigenvector. + + Vector Nr. 23 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 24 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 25 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 26 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 27 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 28 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 29 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 30 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 31 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 32 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 33 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 34 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 34, NOld= 22, NNew= 12 + Renormalizing I= 5 Err= 1.58D-06 + Renormalizing I= 6 Err= 1.58D-06 + Right eigenvalues (eV) at iteration 3 + Root 1 = 7.950167282272 + Root 2 = 8.341353437818 + Root 3 = 12.962620136150 + Root 4 = 13.440175718680 + Root 5 = 16.395585051452 + Root 6 = 16.395585051452 + Root 7 = 16.409943282148 + Root 8 = 16.409943282191 + Root 9 = 17.568620443449 + Root 10 = 18.243621890438 + Right complex eigenvalues found among the MSek states: 2 + Norms of the Right Residuals + Root I= 1 Norm= 3.11D-02 Max= 4.94D-03 + Root I= 2 Norm= 3.67D-02 Max= 6.23D-03 + Root I= 3 Norm= 7.12D-02 Max= 1.38D-02 + Root I= 4 Norm= 1.73D-01 Max= 2.80D-02 + Root I= 5 Norm= 3.00D-02 Max= 8.82D-03 + Root I= 6 Norm= 3.00D-02 Max= 7.41D-03 + Root I= 7 Norm= 6.91D-02 Max= 1.17D-02 + Root I= 8 Norm= 6.91D-02 Max= 1.26D-02 + Root I= 9 Norm= 3.64D-02 Max= 5.18D-03 + Root I= 10 Norm= 1.02D-01 Max= 2.29D-02 + Root I= 11 Norm= 6.43D-01 Max= 3.89D-01 + Root I= 12 Norm= 6.43D-01 Max= 4.74D-01 + New vectors created: 12 + + Right Eigenvector. + + Vector Nr. 35 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 36 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 37 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 38 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 39 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 40 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 41 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 42 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 43 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 44 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 45 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 46 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 46, NOld= 34, NNew= 12 + Right eigenvalues (eV) at iteration 4 + Root 1 = 7.949078112866 + Root 2 = 8.310541405732 + Root 3 = 12.936337463680 + Root 4 = 13.198209711288 + Root 5 = 16.371690067621 + Root 6 = 16.371690067621 + Root 7 = 16.381587434619 + Root 8 = 16.381587434619 + Root 9 = 17.560807405002 + Root 10 = 18.103070191114 + Right complex eigenvalues found among the MSek states: 2 + Norms of the Right Residuals + Root I= 1 Norm= 4.34D-03 Max= 6.68D-04 + Root I= 2 Norm= 8.45D-03 Max= 1.39D-03 + Root I= 3 Norm= 1.66D-02 Max= 3.26D-03 + Root I= 4 Norm= 4.06D-02 Max= 7.95D-03 + Root I= 5 Norm= 1.92D-02 Max= 4.00D-03 + Root I= 6 Norm= 1.92D-02 Max= 4.20D-03 + Root I= 7 Norm= 6.90D-03 Max= 1.54D-03 + Root I= 8 Norm= 6.90D-03 Max= 1.70D-03 + Root I= 9 Norm= 7.95D-03 Max= 1.53D-03 + Root I= 10 Norm= 4.68D-02 Max= 8.15D-03 + Root I= 11 Norm= 6.73D-01 Max= 4.29D-01 + Root I= 12 Norm= 6.73D-01 Max= 5.13D-01 + New vectors created: 12 + + Right Eigenvector. + + Vector Nr. 47 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 48 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 49 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 50 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 51 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 52 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 53 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 54 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 55 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 56 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 57 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 58 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 58, NOld= 46, NNew= 12 + Right eigenvalues (eV) at iteration 5 + Root 1 = 7.949231565425 + Root 2 = 8.305935313379 + Root 3 = 12.931909921547 + Root 4 = 13.169227835276 + Root 5 = 16.358041561100 + Root 6 = 16.358041561100 + Root 7 = 16.377464689962 + Root 8 = 16.377464689962 + Root 9 = 17.556496411701 + Root 10 = 18.089593801314 + Right complex eigenvalues found among the MSek states: 2 + Norms of the Right Residuals + Root I= 1 Norm= 6.40D-04 Max= 8.77D-05 + Root I= 2 Norm= 1.77D-03 Max= 2.37D-04 + Root I= 3 Norm= 2.44D-03 Max= 5.19D-04 + Root I= 4 Norm= 1.03D-02 Max= 2.66D-03 + Root I= 5 Norm= 4.09D-03 Max= 6.00D-04 + Root I= 6 Norm= 4.10D-03 Max= 5.79D-04 + Root I= 7 Norm= 1.20D-03 Max= 2.87D-04 + Root I= 8 Norm= 1.20D-03 Max= 3.41D-04 + Root I= 9 Norm= 2.00D-03 Max= 3.09D-04 + Root I= 10 Norm= 7.95D-03 Max= 1.80D-03 + Root I= 11 Norm= 6.70D-01 Max= 5.11D-01 + Root I= 12 Norm= 6.70D-01 Max= 4.41D-01 + New vectors created: 12 + + Right Eigenvector. + + Vector Nr. 59 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 60 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 61 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 62 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 63 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 64 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 65 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 66 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 67 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 68 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 69 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 70 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 70, NOld= 58, NNew= 12 + Right eigenvalues (eV) at iteration 6 + Root 1 = 7.949231531523 + Root 2 = 8.305402321245 + Root 3 = 12.931399177372 + Root 4 = 13.164140652004 + Root 5 = 16.356881140855 + Root 6 = 16.356881140855 + Root 7 = 16.377155859026 + Root 8 = 16.377155859026 + Root 9 = 17.556101987955 + Root 10 = 18.090640971631 + Right complex eigenvalues found among the MSek states: 2 + Norms of the Right Residuals + Root I= 1 Norm= 7.50D-05 Max= 1.05D-05 + Root I= 2 Norm= 2.32D-04 Max= 5.27D-05 + Root I= 3 Norm= 3.55D-04 Max= 6.56D-05 + Root I= 4 Norm= 1.46D-03 Max= 3.54D-04 + Root I= 5 Norm= 8.45D-04 Max= 1.35D-04 + Root I= 6 Norm= 8.68D-04 Max= 1.55D-04 + Root I= 7 Norm= 1.39D-04 Max= 2.28D-05 + Root I= 8 Norm= 1.39D-04 Max= 2.15D-05 + Root I= 9 Norm= 3.38D-04 Max= 7.19D-05 + Root I= 10 Norm= 1.40D-03 Max= 3.26D-04 + Root I= 11 Norm= 6.31D-01 Max= 3.53D-01 + Root I= 12 Norm= 6.31D-01 Max= 4.15D-01 + New vectors created: 12 + + Right Eigenvector. + + Vector Nr. 71 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 72 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 73 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 74 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 75 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 76 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 77 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 78 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 79 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 80 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 81 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 82 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 82, NOld= 70, NNew= 12 + Right eigenvalues (eV) at iteration 7 + Root 1 = 7.949232944056 + Root 2 = 8.305426090787 + Root 3 = 12.931343149247 + Root 4 = 13.163946433779 + Root 5 = 16.356731354553 + Root 6 = 16.356731354569 + Root 7 = 16.377173345522 + Root 8 = 16.377173345522 + Root 9 = 17.556078123629 + Root 10 = 18.090675842756 + Norms of the Right Residuals + Root I= 1 Norm= 8.03D-06 Max= 1.14D-06 + Root I= 2 Norm= 2.83D-05 Max= 5.08D-06 + Root I= 3 Norm= 5.01D-05 Max= 9.02D-06 + Root I= 4 Norm= 2.01D-04 Max= 5.32D-05 + Root I= 5 Norm= 1.25D-04 Max= 1.77D-05 + Root I= 6 Norm= 1.25D-04 Max= 1.74D-05 + Root I= 7 Norm= 1.15D-05 Max= 2.33D-06 + Root I= 8 Norm= 1.15D-05 Max= 1.95D-06 + Root I= 9 Norm= 7.72D-05 Max= 1.04D-05 + Root I= 10 Norm= 2.07D-04 Max= 3.31D-05 + New vectors created: 9 + + Right Eigenvector. + + Vector Nr. 83 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 84 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 85 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 86 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 87 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 88 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 89 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 90 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 91 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 91, NOld= 82, NNew= 9 + Right eigenvalues (eV) at iteration 8 + Root 1 = 7.949233219569 + Root 2 = 8.305430331231 + Root 3 = 12.931339036498 + Root 4 = 13.163924959494 + Root 5 = 16.356722782413 + Root 6 = 16.356722782609 + Root 7 = 16.377174480238 + Root 8 = 16.377174480238 + Root 9 = 17.556082092386 + Root 10 = 18.090641983055 + Norms of the Right Residuals + Root I= 1 Norm= 6.00D-06 Max= 8.27D-07 + Root I= 2 Norm= 5.16D-06 Max= 8.84D-07 + Root I= 3 Norm= 7.74D-06 Max= 1.69D-06 + Root I= 4 Norm= 3.96D-05 Max= 7.59D-06 + Root I= 5 Norm= 2.27D-05 Max= 3.03D-06 + Root I= 6 Norm= 2.27D-05 Max= 3.72D-06 + Root I= 7 Norm= 1.56D-06 Max= 2.99D-07 + Root I= 8 Norm= 1.56D-06 Max= 2.43D-07 + Root I= 9 Norm= 1.38D-05 Max= 2.36D-06 + Root I= 10 Norm= 3.66D-05 Max= 6.84D-06 + New vectors created: 9 + + Right Eigenvector. + + Vector Nr. 92 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 93 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 94 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 95 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 96 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 97 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 98 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 99 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 100 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 100, NOld= 91, NNew= 9 + Right eigenvalues (eV) at iteration 9 + Root 1 = 7.949233372679 + Root 2 = 8.305430658533 + Root 3 = 12.931339188169 + Root 4 = 13.163921576143 + Root 5 = 16.356723354560 + Root 6 = 16.356723354560 + Root 7 = 16.377174734327 + Root 8 = 16.377174734327 + Root 9 = 17.556083131632 + Root 10 = 18.090638416848 + Norms of the Right Residuals + Root I= 1 Norm= 5.90D-06 Max= 6.72D-07 + Root I= 2 Norm= 6.75D-07 Max= 1.04D-07 + Root I= 3 Norm= 8.73D-07 Max= 1.77D-07 + Root I= 4 Norm= 5.57D-06 Max= 8.75D-07 + Root I= 5 Norm= 5.63D-06 Max= 7.19D-07 + Root I= 6 Norm= 4.61D-06 Max= 6.37D-07 + Root I= 7 Norm= 2.92D-07 Max= 4.26D-08 + Root I= 8 Norm= 2.85D-07 Max= 3.99D-08 + Root I= 9 Norm= 2.47D-06 Max= 3.66D-07 + Root I= 10 Norm= 4.37D-06 Max= 8.52D-07 + New vectors created: 6 + + Right Eigenvector. + + Vector Nr. 101 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 102 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 103 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 104 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 105 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 106 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 106, NOld= 100, NNew= 6 + Right eigenvalues (eV) at iteration 10 + Root 1 = 7.949233445022 + Root 2 = 8.305430644317 + Root 3 = 12.931339163236 + Root 4 = 13.163920932038 + Root 5 = 16.356723949302 + Root 6 = 16.356723949302 + Root 7 = 16.377174752052 + Root 8 = 16.377174755601 + Root 9 = 17.556083060318 + Root 10 = 18.090637582730 + Norms of the Right Residuals + Root I= 1 Norm= 5.74D-06 Max= 6.85D-07 + Root I= 2 Norm= 2.07D-07 Max= 3.51D-08 + Root I= 3 Norm= 3.21D-07 Max= 6.99D-08 + Root I= 4 Norm= 7.57D-07 Max= 1.52D-07 + Root I= 5 Norm= 9.39D-07 Max= 2.11D-07 + Root I= 6 Norm= 7.18D-07 Max= 1.64D-07 + Root I= 7 Norm= 1.99D-07 Max= 2.76D-08 + Root I= 8 Norm= 1.54D-07 Max= 2.47D-08 + Root I= 9 Norm= 1.84D-06 Max= 2.35D-07 + Root I= 10 Norm= 5.70D-07 Max= 8.52D-08 + New vectors created: 4 + + Right Eigenvector. + + Vector Nr. 107 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 108 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 109 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 110 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 110, NOld= 106, NNew= 4 + Right eigenvalues (eV) at iteration 11 + Root 1 = 7.949233445021 + Root 2 = 8.305430644317 + Root 3 = 12.931339163236 + Root 4 = 13.163920932038 + Root 5 = 16.356724106606 + Root 6 = 16.356724107952 + Root 7 = 16.377174754151 + Root 8 = 16.377174756171 + Root 9 = 17.556083060318 + Root 10 = 18.090637582730 + Norms of the Right Residuals + Root I= 1 Norm= 5.74D-06 Max= 6.85D-07 + Root I= 2 Norm= 2.07D-07 Max= 3.51D-08 + Root I= 3 Norm= 3.21D-07 Max= 6.99D-08 + Root I= 4 Norm= 7.57D-07 Max= 1.52D-07 + Root I= 5 Norm= 2.29D-07 Max= 4.21D-08 + Root I= 6 Norm= 2.21D-07 Max= 2.50D-08 + Root I= 7 Norm= 1.76D-07 Max= 2.53D-08 + Root I= 8 Norm= 1.48D-07 Max= 2.37D-08 + Root I= 9 Norm= 1.84D-06 Max= 2.35D-07 + Root I= 10 Norm= 5.70D-07 Max= 8.52D-08 + New vectors created: 4 + + Right Eigenvector. + + Vector Nr. 111 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 112 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 113 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 114 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 114, NOld= 110, NNew= 4 + Right eigenvalues (eV) at iteration 12 + Root 1 = 7.949233445021 + Root 2 = 8.305430644317 + Root 3 = 12.931339163236 + Root 4 = 13.163920932038 + Root 5 = 16.356724130498 + Root 6 = 16.356724132114 + Root 7 = 16.377174754546 + Root 8 = 16.377174756126 + Root 9 = 17.556083060318 + Root 10 = 18.090637582730 + Norms of the Right Residuals + Root I= 1 Norm= 5.74D-06 Max= 6.85D-07 + Root I= 2 Norm= 2.07D-07 Max= 3.51D-08 + Root I= 3 Norm= 3.21D-07 Max= 6.99D-08 + Root I= 4 Norm= 7.57D-07 Max= 1.52D-07 + Root I= 5 Norm= 1.52D-07 Max= 2.24D-08 + Root I= 6 Norm= 1.87D-07 Max= 3.20D-08 + Root I= 7 Norm= 1.75D-07 Max= 2.75D-08 + Root I= 8 Norm= 1.50D-07 Max= 2.42D-08 + Root I= 9 Norm= 1.84D-06 Max= 2.35D-07 + Root I= 10 Norm= 5.70D-07 Max= 8.52D-08 + New vectors created: 3 + + Right Eigenvector. + + Vector Nr. 115 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 116 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 117 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 117, NOld= 114, NNew= 3 + Right eigenvalues (eV) at iteration 13 + Root 1 = 7.949233445022 + Root 2 = 8.305430644317 + Root 3 = 12.931339163236 + Root 4 = 13.163920932038 + Root 5 = 16.356724131134 + Root 6 = 16.356724133032 + Root 7 = 16.377174754842 + Root 8 = 16.377174755990 + Root 9 = 17.556083060318 + Root 10 = 18.090637582730 + Norms of the Right Residuals + Root I= 1 Norm= 5.74D-06 Max= 6.85D-07 + Root I= 2 Norm= 2.07D-07 Max= 3.51D-08 + Root I= 3 Norm= 3.21D-07 Max= 6.99D-08 + Root I= 4 Norm= 7.57D-07 Max= 1.52D-07 + Root I= 5 Norm= 1.57D-07 Max= 2.53D-08 + Root I= 6 Norm= 1.55D-07 Max= 2.54D-08 + Root I= 7 Norm= 1.86D-07 Max= 3.12D-08 + Root I= 8 Norm= 1.63D-07 Max= 2.77D-08 + Root I= 9 Norm= 1.84D-06 Max= 2.35D-07 + Root I= 10 Norm= 5.70D-07 Max= 8.52D-08 + New vectors created: 3 + + Right Eigenvector. + + Vector Nr. 118 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 119 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 120 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 120, NOld= 117, NNew= 3 + Right eigenvalues (eV) at iteration 14 + Root 1 = 7.949233445022 + Root 2 = 8.305430644317 + Root 3 = 12.931339163236 + Root 4 = 13.163920932038 + Root 5 = 16.356724132395 + Root 6 = 16.356724134048 + Root 7 = 16.377174754393 + Root 8 = 16.377174755881 + Root 9 = 17.556083060318 + Root 10 = 18.090637582730 + Norms of the Right Residuals + Root I= 1 Norm= 5.74D-06 Max= 6.85D-07 + Root I= 2 Norm= 2.07D-07 Max= 3.51D-08 + Root I= 3 Norm= 3.21D-07 Max= 6.99D-08 + Root I= 4 Norm= 7.57D-07 Max= 1.52D-07 + Root I= 5 Norm= 1.37D-07 Max= 2.06D-08 + Root I= 6 Norm= 1.37D-07 Max= 2.49D-08 + Root I= 7 Norm= 1.71D-07 Max= 3.14D-08 + Root I= 8 Norm= 1.54D-07 Max= 2.60D-08 + Root I= 9 Norm= 1.84D-06 Max= 2.35D-07 + Root I= 10 Norm= 5.70D-07 Max= 8.52D-08 + New vectors created: 0 + Final Eigenvalues for Irrep 1: + Root Hartree eV nm + 1 0.292128966530 7.949233445022 155.969991823110 + 2 0.305218973313 8.305430644317 149.280865558529 + 3 0.475217990733 12.931339163236 95.878845939242 + 4 0.483765213836 13.163920932038 94.184846735328 + 5 0.601098577575 16.356724132395 75.800133656618 + 6 0.601098577636 16.356724134048 75.800133648958 + 7 0.601850124138 16.377174754393 75.705479975257 + 8 0.601850124192 16.377174755881 75.705479968379 + 9 0.645174209086 17.556083060318 70.621782271150 + 10 0.664818727173 18.090637582730 68.535001585769 + + ============================================== + + EOM-CCSD transition properties + + ============================================== + + Excitation energies and oscillator strengths: + + ---------------------------------------------- + Excited State 1: Singlet-A 7.9492 eV 155.97 nm f=? + Right Eigenvector + Alpha Singles Amplitudes + I SymI A SymA Value + 1 1 2 1 -0.664719 + Beta Singles Amplitudes + I SymI A SymA Value + 1 1 2 1 -0.664719 + Alpha-Beta Doubles Amplitudes + I SymI J SymJ A SymA B SymB Value + 1 1 1 1 2 1 3 1 0.128998 + 1 1 1 1 2 1 5 1 0.169999 + 1 1 1 1 3 1 2 1 0.128998 + 1 1 1 1 5 1 2 1 0.169999 + + ---------------------------------------------- + Excited State 2: Singlet-A 8.3054 eV 149.28 nm f=? + Right Eigenvector + Alpha Singles Amplitudes + I SymI A SymA Value + 1 1 3 1 0.177019 + 1 1 5 1 0.137077 + Beta Singles Amplitudes + I SymI A SymA Value + 1 1 3 1 0.177019 + 1 1 5 1 0.137077 + Alpha-Beta Doubles Amplitudes + I SymI J SymJ A SymA B SymB Value + 1 1 1 1 2 1 2 1 -0.928349 + 1 1 1 1 2 1 4 1 -0.108775 + 1 1 1 1 4 1 2 1 -0.108775 + + ---------------------------------------------- + Excited State 3: Singlet-A 12.9313 eV 95.88 nm f=? + Right Eigenvector + Alpha Singles Amplitudes + I SymI A SymA Value + 1 1 4 1 0.535064 + Beta Singles Amplitudes + I SymI A SymA Value + 1 1 4 1 0.535064 + Alpha-Beta Doubles Amplitudes + I SymI J SymJ A SymA B SymB Value + 1 1 1 1 2 1 3 1 -0.441534 + 1 1 1 1 3 1 2 1 -0.441534 + + ---------------------------------------------- + Excited State 4: Singlet-A 13.1639 eV 94.18 nm f=? + Right Eigenvector + Alpha Singles Amplitudes + I SymI A SymA Value + 1 1 3 1 0.546397 + Beta Singles Amplitudes + I SymI A SymA Value + 1 1 3 1 0.546397 + Alpha-Beta Doubles Amplitudes + I SymI J SymJ A SymA B SymB Value + 1 1 1 1 2 1 2 1 0.266217 + 1 1 1 1 2 1 4 1 -0.370929 + 1 1 1 1 4 1 2 1 -0.370929 + 1 1 1 1 4 1 4 1 -0.184519 + + ---------------------------------------------- + Excited State 5: Singlet-A 16.3567 eV 75.80 nm f=? + Right Eigenvector + Alpha Singles Amplitudes + I SymI A SymA Value + 1 1 8 1 -0.367132 + 1 1 9 1 0.285743 + Beta Singles Amplitudes + I SymI A SymA Value + 1 1 8 1 -0.367132 + 1 1 9 1 0.285743 + Alpha-Beta Doubles Amplitudes + I SymI J SymJ A SymA B SymB Value + 1 1 1 1 2 1 6 1 -0.506028 + 1 1 1 1 2 1 7 1 -0.121849 + 1 1 1 1 6 1 2 1 -0.506028 + 1 1 1 1 7 1 2 1 -0.121849 + + ---------------------------------------------- + Excited State 6: Singlet-A 16.3567 eV 75.80 nm f=? + Right Eigenvector + Alpha Singles Amplitudes + I SymI A SymA Value + 1 1 9 1 0.456340 + Beta Singles Amplitudes + I SymI A SymA Value + 1 1 9 1 0.456340 + Alpha-Beta Doubles Amplitudes + I SymI J SymJ A SymA B SymB Value + 1 1 1 1 2 1 6 1 -0.118319 + 1 1 1 1 2 1 7 1 -0.506865 + 1 1 1 1 6 1 2 1 -0.118319 + 1 1 1 1 7 1 2 1 -0.506865 + + ---------------------------------------------- + Excited State 7: Singlet-A 16.3772 eV 75.71 nm f=? + Right Eigenvector + Alpha Singles Amplitudes + I SymI A SymA Value + 1 1 6 1 0.574713 + 1 1 7 1 -0.192266 + Beta Singles Amplitudes + I SymI A SymA Value + 1 1 6 1 0.574713 + 1 1 7 1 -0.192266 + Alpha-Beta Doubles Amplitudes + I SymI J SymJ A SymA B SymB Value + 1 1 1 1 2 1 8 1 0.350535 + 1 1 1 1 8 1 2 1 0.350535 + + ---------------------------------------------- + Excited State 8: Singlet-A 16.3772 eV 75.71 nm f=? + Right Eigenvector + Alpha Singles Amplitudes + I SymI A SymA Value + 1 1 6 1 -0.155830 + 1 1 7 1 0.585643 + Beta Singles Amplitudes + I SymI A SymA Value + 1 1 6 1 -0.155830 + 1 1 7 1 0.585643 + Alpha-Beta Doubles Amplitudes + I SymI J SymJ A SymA B SymB Value + 1 1 1 1 2 1 8 1 -0.222975 + 1 1 1 1 2 1 9 1 -0.272855 + 1 1 1 1 8 1 2 1 -0.222975 + 1 1 1 1 9 1 2 1 -0.272855 + + ---------------------------------------------- + Excited State 9: Singlet-A 17.5561 eV 70.62 nm f=? + Right Eigenvector + Alpha Singles Amplitudes + I SymI A SymA Value + 1 1 5 1 0.646440 + Beta Singles Amplitudes + I SymI A SymA Value + 1 1 5 1 0.646440 + Alpha-Beta Doubles Amplitudes + I SymI J SymJ A SymA B SymB Value + 1 1 1 1 2 1 2 1 0.217328 + 1 1 1 1 2 1 10 1 -0.209721 + 1 1 1 1 10 1 2 1 -0.209721 + + ---------------------------------------------- + Excited State 10: Singlet-A 18.0906 eV 68.54 nm f=? + Right Eigenvector + Alpha Singles Amplitudes + I SymI A SymA Value + 1 1 4 1 0.233974 + 1 1 10 1 0.255730 + Beta Singles Amplitudes + I SymI A SymA Value + 1 1 4 1 0.233974 + 1 1 10 1 0.255730 + Alpha-Beta Doubles Amplitudes + I SymI J SymJ A SymA B SymB Value + 1 1 1 1 2 1 3 1 0.185833 + 1 1 1 1 2 1 5 1 -0.557351 + 1 1 1 1 3 1 2 1 0.185833 + 1 1 1 1 4 1 5 1 -0.141859 + 1 1 1 1 5 1 2 1 -0.557351 + 1 1 1 1 5 1 4 1 -0.141859 + Total Energy, E(EOM-CCSD) = -0.342286894825 + SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=2 NState= 10 LETran= 350. + Discarding MO integrals. + Leave Link 913 at Fri Dec 4 12:55:50 2020, MaxMem= 33554432 cpu: 7.5 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l108.exe) + Variable Step Value + -------- ---- ----------- + 1 39 4.629829 + Leave Link 108 at Fri Dec 4 12:55:50 2020, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe) + --------------------------------------------------------------------------------------------------- + Z-MATRIX (ANGSTROMS AND DEGREES) + CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J + --------------------------------------------------------------------------------------------------- + 1 1 H + 2 2 H 1 2.450000( 1) + --------------------------------------------------------------------------------------------------- + Z-Matrix orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 0.000000 0.000000 2.450000 + --------------------------------------------------------------------- + Symmetry turned off by external request. + Stoichiometry H2 + Framework group D*H[C*(H.H)] + Deg. of freedom 1 + Full point group D*H NOp 8 + Rotational constants (GHZ): 0.0000000 167.0820826 167.0820826 + Leave Link 202 at Fri Dec 4 12:55:50 2020, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) + Standard basis: CC-pVQZ (6D, 10F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + 70 basis functions, 74 primitive gaussians, 70 cartesian basis functions + 1 alpha electrons 1 beta electrons + nuclear repulsion energy 0.2159906974 Hartrees. + IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 + IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 + NAtoms= 2 NActive= 2 NUniq= 2 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 1 integral format. + Two-electron integral symmetry is turned off. + Leave Link 301 at Fri Dec 4 12:55:51 2020, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + NBasis= 70 RedAO= T EigKep= 1.72D-03 NBF= 70 + NBsUse= 70 1.00D-06 EigRej= -1.00D+00 NBFU= 70 + Leave Link 302 at Fri Dec 4 12:55:51 2020, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l308.exe) + Leave Link 308 at Fri Dec 4 12:55:51 2020, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Fri Dec 4 12:55:51 2020, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) + Initial guess from the checkpoint file: "./Gau-33080.chk" + B after Tr= 0.000000 0.000000 0.047243 + Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. + Guess basis will be translated and rotated to current coordinates. + JPrj=2 DoOrth=T DoCkMO=T. + Generating alternative initial guess. + ExpMin= 8.99D-02 ExpMax= 8.26D+01 ExpMxC= 8.26D+01 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 + Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Harris En=-0.976614096726962 + Leave Link 401 at Fri Dec 4 12:55:51 2020, MaxMem= 33554432 cpu: 0.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe) + Closed shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + Two-electron integral symmetry not used. + Keep R1 ints in memory in canonical form, NReq=5071737. + IVT= 34094 IEndB= 34094 NGot= 33554432 MDV= 30431484 + LenX= 30431484 LenY= 30426143 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 2485 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + + Cycle 1 Pass 1 IDiag 1: + E=-0.875569095490121 + DIIS: error= 8.36D-04 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin=-0.875569095490121 IErMin= 1 ErrMin= 8.36D-04 + ErrMax= 8.36D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.32D-06 BMatP= 4.32D-06 + IDIUse=3 WtCom= 9.92D-01 WtEn= 8.36D-03 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 1.495 Goal= None Shift= 0.000 + RMSDP=5.54D-05 MaxDP=1.34D-03 OVMax= 2.26D-03 + + Cycle 2 Pass 1 IDiag 1: + E=-0.875578596749486 Delta-E= -0.000009501259 Rises=F Damp=F + DIIS: error= 1.25D-04 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin=-0.875578596749486 IErMin= 2 ErrMin= 1.25D-04 + ErrMax= 1.25D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.32D-07 BMatP= 4.32D-06 + IDIUse=3 WtCom= 9.99D-01 WtEn= 1.25D-03 + Coeff-Com: -0.165D+00 0.117D+01 + Coeff-En: 0.000D+00 0.100D+01 + Coeff: -0.165D+00 0.117D+01 + Gap= 0.270 Goal= None Shift= 0.000 + RMSDP=1.85D-05 MaxDP=4.22D-04 DE=-9.50D-06 OVMax= 6.04D-04 + + Cycle 3 Pass 1 IDiag 1: + E=-0.875579061638568 Delta-E= -0.000000464889 Rises=F Damp=F + DIIS: error= 1.30D-05 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin=-0.875579061638568 IErMin= 3 ErrMin= 1.30D-05 + ErrMax= 1.30D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.99D-09 BMatP= 1.32D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.278D-01-0.248D+00 0.122D+01 + Coeff: 0.278D-01-0.248D+00 0.122D+01 + Gap= 0.270 Goal= None Shift= 0.000 + RMSDP=3.43D-06 MaxDP=7.61D-05 DE=-4.65D-07 OVMax= 8.27D-05 + + Cycle 4 Pass 1 IDiag 1: + E=-0.875579068943279 Delta-E= -0.000000007305 Rises=F Damp=F + DIIS: error= 8.15D-07 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin=-0.875579068943279 IErMin= 4 ErrMin= 8.15D-07 + ErrMax= 8.15D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.03D-12 BMatP= 1.99D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.281D-02 0.281D-01-0.180D+00 0.115D+01 + Coeff: -0.281D-02 0.281D-01-0.180D+00 0.115D+01 + Gap= 0.270 Goal= None Shift= 0.000 + RMSDP=2.54D-07 MaxDP=5.82D-06 DE=-7.30D-09 OVMax= 4.37D-06 + + Cycle 5 Pass 1 IDiag 1: + E=-0.875579068967332 Delta-E= -0.000000000024 Rises=F Damp=F + DIIS: error= 3.35D-08 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin=-0.875579068967332 IErMin= 5 ErrMin= 3.35D-08 + ErrMax= 3.35D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.45D-14 BMatP= 9.03D-12 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.240D-03-0.252D-02 0.169D-01-0.131D+00 0.112D+01 + Coeff: 0.240D-03-0.252D-02 0.169D-01-0.131D+00 0.112D+01 + Gap= 0.270 Goal= None Shift= 0.000 + RMSDP=8.63D-09 MaxDP=1.69D-07 DE=-2.41D-11 OVMax= 1.55D-07 + + SCF Done: E(RHF) = -0.875579068967 A.U. after 5 cycles + NFock= 5 Conv=0.86D-08 -V/T= 2.3414 + KE= 6.527387588634D-01 PE=-2.121136875563D+00 EE= 3.768283503484D-01 + Leave Link 502 at Fri Dec 4 12:55:52 2020, MaxMem= 33554432 cpu: 0.3 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) + Range of M.O.s used for correlation: 1 70 + NBasis= 70 NAE= 1 NBE= 1 NFC= 0 NFV= 0 + NROrb= 70 NOA= 1 NOB= 1 NVA= 69 NVB= 69 + + **** Warning!!: The largest alpha MO coefficient is 0.12405061D+02 + + Leave Link 801 at Fri Dec 4 12:55:52 2020, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l914.exe) + RHF ground state + Change in basis so generating new CIS guesses. + MDV= 33554432 DFT=F DoStab=F Mixed=F DoRPA=F DoScal=F NonHer=F + Keep R1, R2, and R3 ints in memory in canonical form, NReq=11207707. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 2485 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Making orbital integer symmetry assigments: + 40 initial guesses have been made. + Convergence on wavefunction: 0.001000000000000 + Davidson Disk Diagonalization: ConvIn= 1.00D-03 SkipCon=T Conv= 1.00D-03. + Max sub-space: 200 roots to seek: 40 dimension of matrix: 138 + Iteration 1 Dimension 40 NMult 0 NNew 40 + CISAX will form 40 AO SS matrices at one time. + NMat= 40 NSing= 40 JSym2X= 0. + Excitation Energies [eV] at current iteration: + Root 1 : 5.795528954276437 + Root 2 : 11.934172150120830 + Root 3 : 12.626812957514860 + Root 4 : 15.049605408762330 + Root 5 : 15.630565280889740 + Root 6 : 15.630565280889740 + Root 7 : 17.738096192435700 + Root 8 : 17.738096192435710 + Root 9 : 22.812561986126930 + Root 10 : 32.546473842123540 + Root 11 : 34.932628931418070 + Root 12 : 50.191420932311190 + Root 13 : 50.191420932311200 + Root 14 : 51.590864302828560 + Root 15 : 51.838438636364170 + Root 16 : 51.838438636364760 + Root 17 : 53.309489619607940 + Root 18 : 55.157268312021540 + Root 19 : 56.117486607259630 + Root 20 : 56.117486607259710 + Root 21 : 56.779718487139670 + Root 22 : 56.779718487139810 + Root 23 : 56.992727168071550 + Root 24 : 56.992740563933690 + Root 25 : 58.753240464743550 + Root 26 : 58.753240464743600 + Root 27 : 68.411673941194220 + Root 28 : 84.302843907521980 + Root 29 : 84.399834761342210 + Root 30 : 119.852133603013600 + Root 31 : 119.852133603015600 + Root 32 : 120.972043158317900 + Root 33 : 120.972043158318100 + Root 34 : 122.254817427222000 + Root 35 : 123.793867677941300 + Root 36 : 163.001008177446000 + Root 37 : 163.001008177446200 + Root 38 : 163.011344081917100 + Root 39 : 163.011344081918000 + Root 40 : 163.018031083999000 + Iteration 2 Dimension 64 NMult 40 NNew 24 + CISAX will form 24 AO SS matrices at one time. + NMat= 24 NSing= 24 JSym2X= 0. + Root 1 has converged. + Root 2 has converged. + Root 3 has converged. + Root 4 has converged. + New state 5 was old state 6 + Root 5 not converged, maximum delta is 0.265857593456383 + New state 6 was old state 5 + Root 6 not converged, maximum delta is 0.265857593456383 + Root 7 not converged, maximum delta is 0.192767841225182 + Root 8 not converged, maximum delta is 0.192767841225183 + Root 9 has converged. + Root 10 has converged. + Excitation Energies [eV] at current iteration: + Root 1 : 5.795489550315169 Change is -0.000039403961267 + Root 2 : 11.934125079910150 Change is -0.000047070210670 + Root 3 : 12.626757132038470 Change is -0.000055825476391 + Root 4 : 15.049573269217490 Change is -0.000032139544839 + Root 5 : 15.630555027497600 Change is -0.000010253392144 + Root 6 : 15.630555027497620 Change is -0.000010253392114 + Root 7 : 17.738086710299230 Change is -0.000009482136467 + Root 8 : 17.738086710299360 Change is -0.000009482136349 + Root 9 : 22.812549291993160 Change is -0.000012694133766 + Root 10 : 32.546359323014140 Change is -0.000114519109395 + Root 11 : 34.932504773218700 Change is -0.000124158199368 + Root 12 : 50.191361556572420 Change is -0.000059375738786 + Root 13 : 50.191361556572460 Change is -0.000059375738725 + Root 14 : 51.590757735314550 Change is -0.000106567514003 + Root 15 : 51.838353864704740 Change is -0.000084771659426 + Root 16 : 51.838353864705210 Change is -0.000084771659553 + Root 17 : 53.309414708736120 Change is -0.000074910871826 + Root 18 : 55.157103892549000 Change is -0.000164419472537 + Root 19 : 56.117375660705550 Change is -0.000110946554167 + Root 20 : 56.117375660705570 Change is -0.000110946554059 + Root 21 : 56.779593092599360 Change is -0.000125394540310 + Root 22 : 56.779593092599420 Change is -0.000125394540394 + Root 23 : 56.992592878150300 Change is -0.000134289921258 + Root 24 : 56.992592888728400 Change is -0.000147675205289 + Root 25 : 58.753096382429870 Change is -0.000144082313671 + Root 26 : 58.753096382429900 Change is -0.000144082313695 + Root 27 : 68.411513603947770 Change is -0.000160337246458 + Root 28 : 84.302207777929280 Change is -0.000636129592690 + Root 29 : 84.399210889391210 Change is -0.000623871951001 + Root 30 : 119.851700655124400 Change is -0.000432947889122 + Root 31 : 119.851700655126500 Change is -0.000432947889146 + Root 32 : 120.971603584511700 Change is -0.000439573806270 + Root 33 : 120.971603584511700 Change is -0.000439573806367 + Root 34 : 122.254395165279200 Change is -0.000422261942800 + Root 35 : 123.793435176031700 Change is -0.000432501909585 + Root 36 : 163.001006805777600 Change is -0.000001371668574 + Root 37 : 163.001006805777800 Change is -0.000001371668259 + Root 38 : 163.011342686981500 Change is -0.000001394935553 + Root 39 : 163.011342686982200 Change is -0.000001394935795 + Root 40 : 163.018028943101400 Change is -0.000002140897554 + Convergence achieved on expansion vectors. + *********************************************************************** + Excited states from singles matrix: + *********************************************************************** + + 1PDM for each excited state written to RWF 633 + Ground to excited state transition densities written to RWF 633 + Ground to excited state transition electric dipole moments (Au): + state X Y Z Dip. S. Osc. + 1 0.0000 0.0000 3.3163 10.9976 1.5615 + 2 0.0000 0.0000 0.0000 0.0000 0.0000 + 3 0.0000 0.0000 0.1481 0.0219 0.0068 + 4 0.0000 0.0000 0.0000 0.0000 0.0000 + 5 1.1356 0.9986 0.0000 2.2870 0.8758 + 6 0.9986 -1.1356 0.0000 2.2870 0.8758 + 7 0.0000 0.0000 0.0000 0.0000 0.0000 + 8 0.0000 0.0000 0.0000 0.0000 0.0000 + 9 0.0000 0.0000 0.5370 0.2884 0.1612 + 10 0.0000 0.0000 0.0000 0.0000 0.0000 + Ground to excited state transition velocity dipole moments (Au): + state X Y Z Dip. S. Osc. + 1 0.0000 0.0000 -0.2290 0.0524 0.1641 + 2 0.0000 0.0000 0.0000 0.0000 0.0000 + 3 0.0000 0.0000 0.1357 0.0184 0.0264 + 4 0.0000 0.0000 0.0000 0.0000 0.0000 + 5 -0.4419 -0.3886 0.0000 0.3463 0.4019 + 6 -0.3886 0.4419 0.0000 0.3463 0.4019 + 7 0.0000 0.0000 0.0000 0.0000 0.0000 + 8 0.0000 0.0000 0.0000 0.0000 0.0000 + 9 0.0000 0.0000 -0.3963 0.1570 0.1249 + 10 0.0000 0.0000 0.0000 0.0000 0.0000 + Ground to excited state transition magnetic dipole moments (Au): + state X Y Z + 1 0.0000 0.0000 0.0000 + 2 0.0000 0.0000 0.0000 + 3 0.0000 0.0000 0.0000 + 4 0.0000 0.0000 0.0000 + 5 0.8996 -1.0230 0.0000 + 6 -1.0230 -0.8996 0.0000 + 7 -1.1480 0.1252 0.0000 + 8 0.1252 1.1480 0.0000 + 9 0.0000 0.0000 0.0000 + 10 0.0000 0.0000 0.0000 + Ground to excited state transition velocity quadrupole moments (Au): + state XX YY ZZ XY XZ YZ + 1 0.0000 0.0000 -1.0602 0.0000 0.0000 0.0000 + 2 -0.8900 -0.8900 -0.5889 0.0000 0.0000 0.0000 + 3 0.0000 0.0000 0.6281 0.0000 0.0000 0.0000 + 4 -0.0101 -0.0101 2.4946 0.0000 0.0000 0.0000 + 5 0.0000 0.0000 0.0000 0.0000 -1.0230 -0.8996 + 6 0.0000 0.0000 0.0000 0.0000 -0.8996 1.0230 + 7 0.0000 0.0000 0.0000 0.0000 0.1687 1.5471 + 8 0.0000 0.0000 0.0000 0.0000 1.5471 -0.1687 + 9 0.0000 0.0000 -1.8347 0.0000 0.0000 0.0000 + 10 0.0083 0.0083 0.6444 0.0000 0.0000 0.0000 + <0|del|b> * + <0|del|b> * + Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss) + state XX YY ZZ R(velocity) E-M Angle + 1 0.0000 0.0000 0.0000 0.0000 90.00 + 2 0.0000 0.0000 0.0000 0.0000 90.00 + 3 0.0000 0.0000 0.0000 0.0000 90.00 + 4 0.0000 0.0000 0.0000 0.0000 90.00 + 5 0.0000 0.0000 0.0000 0.0000 90.00 + 6 0.0000 0.0000 0.0000 0.0000 90.00 + 7 0.0000 0.0000 0.0000 0.0000 90.00 + 8 0.0000 0.0000 0.0000 0.0000 90.00 + 9 0.0000 0.0000 0.0000 0.0000 90.00 + 10 0.0000 0.0000 0.0000 0.0000 90.00 + 1/2[<0|r|b>* + (<0|rxdel|b>*)*] + Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss) + state XX YY ZZ R(length) + 1 0.0000 0.0000 0.0000 0.0000 + 2 0.0000 0.0000 0.0000 0.0000 + 3 0.0000 0.0000 0.0000 0.0000 + 4 0.0000 0.0000 0.0000 0.0000 + 5 -722.4280 722.4279 0.0000 0.0000 + 6 722.4279 -722.4280 0.0000 0.0000 + 7 0.0000 0.0000 0.0000 0.0000 + 8 0.0000 0.0000 0.0000 0.0000 + 9 0.0000 0.0000 0.0000 0.0000 + 10 0.0000 0.0000 0.0000 0.0000 + 1/2[<0|del|b>* + (<0|r|b>*)*] (Au) + state X Y Z Dip. S. Osc.(frdel) + 1 0.0000 0.0000 -0.7594 0.7594 0.5063 + 2 0.0000 0.0000 0.0000 0.0000 0.0000 + 3 0.0000 0.0000 0.0201 -0.0201 -0.0134 + 4 0.0000 0.0000 0.0000 0.0000 0.0000 + 5 -0.5019 -0.3881 0.0000 0.8899 0.5933 + 6 -0.3881 -0.5019 0.0000 0.8899 0.5933 + 7 0.0000 0.0000 0.0000 0.0000 0.0000 + 8 0.0000 0.0000 0.0000 0.0000 0.0000 + 9 0.0000 0.0000 -0.2128 0.2128 0.1419 + 10 0.0000 0.0000 0.0000 0.0000 0.0000 + + Excitation energies and oscillator strengths: + + Excited state symmetry could not be determined. + Excited State 1: Singlet-?Sym 5.7955 eV 213.93 nm f=1.5615 =0.000 + 1 -> 2 0.69927 + 1 -> 4 -0.10213 + + Excited state symmetry could not be determined. + Excited State 2: Singlet-?Sym 11.9341 eV 103.89 nm f=0.0000 =0.000 + 1 -> 3 0.70597 + + Excited state symmetry could not be determined. + Excited State 3: Singlet-?Sym 12.6268 eV 98.19 nm f=0.0068 =0.000 + 1 -> 2 0.10204 + 1 -> 4 0.69927 + + Excited state symmetry could not be determined. + Excited State 4: Singlet-?Sym 15.0496 eV 82.38 nm f=0.0000 =0.000 + 1 -> 5 0.70574 + + Excited state symmetry could not be determined. + Excited State 5: Singlet-?Sym 15.6306 eV 79.32 nm f=0.8758 =0.000 + 1 -> 6 0.56569 + 1 -> 7 0.42420 + + Excited state symmetry could not be determined. + Excited State 6: Singlet-?Sym 15.6306 eV 79.32 nm f=0.8758 =0.000 + 1 -> 6 -0.42420 + 1 -> 7 0.56569 + + Excited state symmetry could not be determined. + Excited State 7: Singlet-?Sym 17.7381 eV 69.90 nm f=0.0000 =0.000 + 1 -> 8 -0.22804 + 1 -> 9 0.66924 + + Excited state symmetry could not be determined. + Excited State 8: Singlet-?Sym 17.7381 eV 69.90 nm f=0.0000 =0.000 + 1 -> 8 0.66924 + 1 -> 9 0.22804 + + Excited state symmetry could not be determined. + Excited State 9: Singlet-?Sym 22.8125 eV 54.35 nm f=0.1612 =0.000 + 1 -> 10 0.70575 + + Excited state symmetry could not be determined. + Excited State 10: Singlet-?Sym 32.5464 eV 38.09 nm f=0.0000 =0.000 + 1 -> 11 0.70660 + This state for optimization and/or second-order correction. + Total Energy, E(CIS) = 0.320477680292 + Copying the excited state density for this state as the 1-particle RhoCI density. + SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 10 LETran= 190. + Leave Link 914 at Fri Dec 4 12:55:54 2020, MaxMem= 33554432 cpu: 0.7 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) + Windowed orbitals will be sorted by symmetry type. + Range of M.O.s used for correlation: 1 70 + NBasis= 70 NAE= 1 NBE= 1 NFC= 0 NFV= 0 + NROrb= 70 NOA= 1 NOB= 1 NVA= 69 NVB= 69 + + **** Warning!!: The largest alpha MO coefficient is 0.12405061D+02 + + Leave Link 801 at Fri Dec 4 12:55:54 2020, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe) + Closed-shell transformation, MDV= 33554432 ITran=4 ISComp=1. + Semi-Direct transformation. + ModeAB= 2 MOrb= 1 LenV= 33275977 + LASXX= 166635 LTotXX= 166635 LenRXX= 166635 + LTotAB= 173881 MaxLAS= 173950 LenRXY= 173950 + NonZer= 333270 LenScr= 917504 LnRSAI= 0 + LnScr1= 0 LExtra= 0 Total= 1258089 + MaxDsk= -1 SrtSym= F ITran= 4 + DoSDTr: NPSUse= 1 + JobTyp=0 Pass 1: I= 1 to 1. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Complete sort for second half transformation. + Second half transformation complete. + Spin components of T(2) and E(2): + alpha-alpha T2 = 0.0000000000D+00 E2= 0.0000000000D+00 + alpha-beta T2 = 0.9927813658D-01 E2= -0.6935772263D-01 + beta-beta T2 = 0.0000000000D+00 E2= 0.0000000000D+00 + ANorm= 0.1048464657D+01 + E2 = -0.6935772263D-01 EUMP2 = -0.94493679159321D+00 + Leave Link 804 at Fri Dec 4 12:55:55 2020, MaxMem= 33554432 cpu: 0.3 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe) + CIDS: MDV= 33554432. + IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0 + Using DD3R+UMP44R for 1st iteration, S=T. + Using DD4RQ for 2nd and later iterations. + Keep R2 and R3 ints in memory in canonical form, NReq=8119048. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 2485 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Coupled Cluster theory with single and double substitutions + =========================================================== + Iterations= 50 Convergence= 0.100D-07 + Iteration Nr. 1 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + MP4(R+Q)= 0.68857055D-02 + Maximum subspace dimension= 5 + Norm of the A-vectors is 1.7520568D-01 conv= 1.00D-06. + RLE energy= -0.1039556530 + E3= -0.30135939D-01 EUMP3= -0.97507273105D+00 + E4(DQ)= -0.17326086D-01 UMP4(DQ)= -0.99239881665D+00 + E4(SDQ)= -0.21763031D-01 UMP4(SDQ)= -0.99683576158D+00 + VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: + DE(Corr)= -0.92441569E-01 E(Corr)= -0.96802063778 + NORM(A)= 0.11460983D+01 + Iteration Nr. 2 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Norm of the A-vectors is 8.8397866D-02 conv= 1.00D-06. + RLE energy= -0.1394393597 + DE(Corr)= -0.11884863 E(CORR)= -0.99442769486 Delta=-2.64D-02 + NORM(A)= 0.12712006D+01 + Iteration Nr. 3 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Norm of the A-vectors is 3.6246586D-02 conv= 1.00D-06. + RLE energy= -0.1263638266 + DE(Corr)= -0.13282575 E(CORR)= -1.0084048153 Delta=-1.40D-02 + NORM(A)= 0.12234646D+01 + Iteration Nr. 4 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Norm of the A-vectors is 1.4876174D-02 conv= 1.00D-06. + RLE energy= -0.1318217340 + DE(Corr)= -0.12883906 E(CORR)= -1.0044181319 Delta= 3.99D-03 + NORM(A)= 0.12444528D+01 + Iteration Nr. 5 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Norm of the A-vectors is 4.8136306D-03 conv= 1.00D-06. + RLE energy= -0.1305186103 + DE(Corr)= -0.13109197 E(CORR)= -1.0066710403 Delta=-2.25D-03 + NORM(A)= 0.12391883D+01 + Iteration Nr. 6 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Norm of the A-vectors is 1.5784197D-04 conv= 1.00D-06. + RLE energy= -0.1305508527 + DE(Corr)= -0.13053350 E(CORR)= -1.0061125738 Delta= 5.58D-04 + NORM(A)= 0.12393248D+01 + Iteration Nr. 7 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Norm of the A-vectors is 3.2790766D-05 conv= 1.00D-06. + RLE energy= -0.1305571802 + DE(Corr)= -0.13055601 E(CORR)= -1.0061350838 Delta=-2.25D-05 + NORM(A)= 0.12393449D+01 + Iteration Nr. 8 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Norm of the A-vectors is 7.9526376D-06 conv= 1.00D-06. + RLE energy= -0.1305592746 + DE(Corr)= -0.13055827 E(CORR)= -1.0061373355 Delta=-2.25D-06 + NORM(A)= 0.12393523D+01 + Iteration Nr. 9 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Norm of the A-vectors is 1.3777530D-06 conv= 1.00D-06. + RLE energy= -0.1305589449 + DE(Corr)= -0.13055912 E(CORR)= -1.0061381930 Delta=-8.57D-07 + NORM(A)= 0.12393510D+01 + Iteration Nr. 10 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Norm of the A-vectors is 4.7974941D-07 conv= 1.00D-06. + RLE energy= -0.1305591402 + DE(Corr)= -0.13055902 E(CORR)= -1.0061380894 Delta= 1.04D-07 + NORM(A)= 0.12393518D+01 + Iteration Nr. 11 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Norm of the A-vectors is 2.5847149D-07 conv= 1.00D-06. + RLE energy= -0.1305590694 + DE(Corr)= -0.13055910 E(CORR)= -1.0061381672 Delta=-7.78D-08 + NORM(A)= 0.12393515D+01 + Iteration Nr. 12 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Norm of the A-vectors is 1.0541510D-08 conv= 1.00D-06. + RLE energy= -0.1305590707 + DE(Corr)= -0.13055907 E(CORR)= -1.0061381390 Delta= 2.82D-08 + NORM(A)= 0.12393515D+01 + Iteration Nr. 13 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Norm of the A-vectors is 3.3321676D-09 conv= 1.00D-06. + RLE energy= -0.1305590710 + DE(Corr)= -0.13055907 E(CORR)= -1.0061381402 Delta=-1.23D-09 + NORM(A)= 0.12393515D+01 + CI/CC converged in 13 iterations to DelEn=-1.23D-09 Conv= 1.00D-08 ErrA1= 3.33D-09 Conv= 1.00D-06 + Dominant configurations: + *********************** + Spin Case I J A B Value + AA 1 3 0.100762D+00 + ABAB 1 1 2 2 -0.675587D+00 + ABAB 1 1 2 4 -0.145553D+00 + ABAB 1 1 4 2 -0.145553D+00 + Largest amplitude= 6.76D-01 + + Z-AMPLITUDE ITERATIONS + + + ====================================== + + EOM-CCSD + + ====================================== + + Processing Closed Shell Singlets + + ***************************************************** + Starting Irrep 1 + Dimension of the space: + Singles AA= 69, Singles BB= 69, Doubles AA= 0, + Doubles AB= 4761, Doubles BB= 0, Total= 4830 + EnOnly = T DoTwo = F, DoSame = F, DoRgt = T, DoLft = F, DoTrip = F, + MSek = 10, InMSek = 10, MConv = 10, MaxMI = 200, Conv = 1.00D-05 + + Right Eigenvector. + + Vector Nr. 1 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 2 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 3 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 4 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 5 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 6 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 7 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 8 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 9 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 10 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 10, NOld= 0, NNew= 10 + Right eigenvalues (eV) at iteration 1 + Root 1 = 9.541974373843 + Root 2 = 15.242099306432 + Root 3 = 16.300635261279 + Root 4 = 18.442504380451 + Root 5 = 19.006522090833 + Root 6 = 19.006522090833 + Root 7 = 21.184299202950 + Root 8 = 21.184299202950 + Root 9 = 26.306826455741 + Root 10 = 36.146040474899 + Right complex eigenvalues found among the MSek states: 2 + Norms of the Right Residuals + Root I= 1 Norm= 4.47D-01 Max= 1.08D-01 + Root I= 2 Norm= 3.96D-01 Max= 1.27D-01 + Root I= 3 Norm= 4.67D-01 Max= 1.28D-01 + Root I= 4 Norm= 3.72D-01 Max= 1.38D-01 + Root I= 5 Norm= 3.38D-01 Max= 1.51D-01 + Root I= 6 Norm= 3.38D-01 Max= 1.45D-01 + Root I= 7 Norm= 3.66D-01 Max= 1.53D-01 + Root I= 8 Norm= 3.74D-01 Max= 1.61D-01 + Root I= 9 Norm= 3.85D-01 Max= 1.46D-01 + Root I= 10 Norm= 5.53D-01 Max= 1.68D-01 + Root I= 11 Norm= 7.93D-01 Max= 7.06D-01 + Root I= 12 Norm= 7.93D-01 Max= 6.26D-01 + New vectors created: 12 + + Right Eigenvector. + + Vector Nr. 11 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 12 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 13 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 14 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 15 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 16 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 17 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 18 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 19 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 20 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 21 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 22 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 22, NOld= 10, NNew= 12 + Right eigenvalues (eV) at iteration 2 + Root 1 = 8.077927744507 + Root 2 = 8.995785477076 + Root 3 = 13.449029489486 + Root 4 = 15.571696290411 + Root 5 = 16.611958396515 + Root 6 = 16.611958396515 + Root 7 = 17.079025926130 + Root 8 = 17.079025926134 + Root 9 = 17.616003518691 + Root 10 = 18.774759819507 + Right complex eigenvalues found among the MSek states: 2 + Norms of the Right Residuals + Root I= 1 Norm= 1.62D-01 Max= 3.17D-02 + Root I= 2 Norm= 1.49D-01 Max= 4.89D-02 + Root I= 3 Norm= 2.41D-01 Max= 6.13D-02 + Root I= 4 Norm= 3.75D-01 Max= 1.10D-01 + Root I= 5 Norm= 1.03D-01 Max= 4.90D-02 + Root I= 6 Norm= 1.03D-01 Max= 5.17D-02 + Root I= 7 Norm= 2.89D-01 Max= 4.49D-02 + Root I= 8 Norm= 2.89D-01 Max= 4.49D-02 + Root I= 9 Norm= 1.83D-01 Max= 3.76D-02 + Root I= 10 Norm= 2.29D-01 Max= 4.80D-02 + Root I= 11 Norm= 6.37D-01 Max= 4.86D-01 + Root I= 12 Norm= 6.37D-01 Max= 4.89D-01 + New vectors created: 12 + + Right Eigenvector. + + Vector Nr. 23 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 24 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 25 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 26 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 27 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 28 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 29 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 30 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 31 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 32 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 33 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 34 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 34, NOld= 22, NNew= 12 + Right eigenvalues (eV) at iteration 3 + Root 1 = 7.985397111831 + Root 2 = 8.341385759479 + Root 3 = 12.946537918120 + Root 4 = 13.429810196093 + Root 5 = 16.377658289580 + Root 6 = 16.377658289581 + Root 7 = 16.402068720626 + Root 8 = 16.402068720626 + Root 9 = 17.440734300039 + Root 10 = 18.037374523779 + Right complex eigenvalues found among the MSek states: 2 + Norms of the Right Residuals + Root I= 1 Norm= 3.11D-02 Max= 5.21D-03 + Root I= 2 Norm= 4.41D-02 Max= 7.52D-03 + Root I= 3 Norm= 6.87D-02 Max= 1.32D-02 + Root I= 4 Norm= 1.83D-01 Max= 2.63D-02 + Root I= 5 Norm= 6.52D-02 Max= 9.28D-03 + Root I= 6 Norm= 6.52D-02 Max= 9.33D-03 + Root I= 7 Norm= 2.87D-02 Max= 7.97D-03 + Root I= 8 Norm= 2.87D-02 Max= 7.95D-03 + Root I= 9 Norm= 4.10D-02 Max= 4.97D-03 + Root I= 10 Norm= 8.47D-02 Max= 1.85D-02 + Root I= 11 Norm= 6.19D-01 Max= 3.33D-01 + Root I= 12 Norm= 6.19D-01 Max= 3.31D-01 + New vectors created: 12 + + Right Eigenvector. + + Vector Nr. 35 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 36 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 37 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 38 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 39 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 40 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 41 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 42 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 43 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 44 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 45 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 46 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 46, NOld= 34, NNew= 12 + Right eigenvalues (eV) at iteration 4 + Root 1 = 7.984458456767 + Root 2 = 8.303027153090 + Root 3 = 12.922817434929 + Root 4 = 13.192257862306 + Root 5 = 16.340726921398 + Root 6 = 16.340726921398 + Root 7 = 16.387073266098 + Root 8 = 16.387073266098 + Root 9 = 17.434413902230 + Root 10 = 17.942452618640 + Right complex eigenvalues found among the MSek states: 2 + Norms of the Right Residuals + Root I= 1 Norm= 4.28D-03 Max= 7.19D-04 + Root I= 2 Norm= 1.10D-02 Max= 1.86D-03 + Root I= 3 Norm= 1.58D-02 Max= 3.21D-03 + Root I= 4 Norm= 4.27D-02 Max= 9.06D-03 + Root I= 5 Norm= 1.90D-02 Max= 3.30D-03 + Root I= 6 Norm= 1.86D-02 Max= 3.70D-03 + Root I= 7 Norm= 6.44D-03 Max= 1.56D-03 + Root I= 8 Norm= 6.44D-03 Max= 1.58D-03 + Root I= 9 Norm= 8.74D-03 Max= 1.51D-03 + Root I= 10 Norm= 3.79D-02 Max= 6.30D-03 + Root I= 11 Norm= 6.24D-01 Max= 4.61D-01 + Root I= 12 Norm= 6.24D-01 Max= 4.68D-01 + New vectors created: 12 + + Right Eigenvector. + + Vector Nr. 47 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 48 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 49 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 50 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 51 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 52 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 53 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 54 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 55 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 56 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 57 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 58 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 58, NOld= 46, NNew= 12 + Right eigenvalues (eV) at iteration 5 + Root 1 = 7.984637088614 + Root 2 = 8.296772659800 + Root 3 = 12.918316989419 + Root 4 = 13.160080332591 + Root 5 = 16.326925153492 + Root 6 = 16.326925153492 + Root 7 = 16.382895167119 + Root 8 = 16.382895167119 + Root 9 = 17.430827328790 + Root 10 = 17.931928579068 + Norms of the Right Residuals + Root I= 1 Norm= 6.10D-04 Max= 8.22D-05 + Root I= 2 Norm= 2.53D-03 Max= 5.32D-04 + Root I= 3 Norm= 2.27D-03 Max= 4.90D-04 + Root I= 4 Norm= 1.11D-02 Max= 3.02D-03 + Root I= 5 Norm= 4.31D-03 Max= 6.32D-04 + Root I= 6 Norm= 4.24D-03 Max= 6.25D-04 + Root I= 7 Norm= 1.14D-03 Max= 2.44D-04 + Root I= 8 Norm= 1.14D-03 Max= 3.10D-04 + Root I= 9 Norm= 2.58D-03 Max= 5.98D-04 + Root I= 10 Norm= 6.47D-03 Max= 1.42D-03 + New vectors created: 10 + + Right Eigenvector. + + Vector Nr. 59 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 60 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 61 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 62 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 63 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 64 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 65 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 66 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 67 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 68 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 68, NOld= 58, NNew= 10 + Right eigenvalues (eV) at iteration 6 + Root 1 = 7.984630887586 + Root 2 = 8.295765662752 + Root 3 = 12.917901083198 + Root 4 = 13.154306605919 + Root 5 = 16.325800596186 + Root 6 = 16.325800596186 + Root 7 = 16.382608633723 + Root 8 = 16.382608633723 + Root 9 = 17.430191968169 + Root 10 = 17.932920902436 + Right complex eigenvalues found among the MSek states: 2 + Norms of the Right Residuals + Root I= 1 Norm= 6.64D-05 Max= 9.67D-06 + Root I= 2 Norm= 3.30D-04 Max= 7.21D-05 + Root I= 3 Norm= 3.20D-04 Max= 5.71D-05 + Root I= 4 Norm= 1.42D-03 Max= 3.55D-04 + Root I= 5 Norm= 7.02D-04 Max= 1.28D-04 + Root I= 6 Norm= 6.45D-04 Max= 9.13D-05 + Root I= 7 Norm= 1.43D-04 Max= 2.25D-05 + Root I= 8 Norm= 1.43D-04 Max= 2.32D-05 + Root I= 9 Norm= 4.61D-04 Max= 1.02D-04 + Root I= 10 Norm= 1.13D-03 Max= 2.50D-04 + Root I= 11 Norm= 6.25D-01 Max= 4.62D-01 + Root I= 12 Norm= 6.25D-01 Max= 4.68D-01 + New vectors created: 12 + + Right Eigenvector. + + Vector Nr. 69 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 70 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 71 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 72 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 73 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 74 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 75 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 76 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 77 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 78 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 79 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 80 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 80, NOld= 68, NNew= 12 + Right eigenvalues (eV) at iteration 7 + Root 1 = 7.984630673656 + Root 2 = 8.295769236043 + Root 3 = 12.917860300214 + Root 4 = 13.154030405976 + Root 5 = 16.325663367380 + Root 6 = 16.325663367380 + Root 7 = 16.382622168128 + Root 8 = 16.382622168128 + Root 9 = 17.430129104012 + Root 10 = 17.933000591959 + Norms of the Right Residuals + Root I= 1 Norm= 5.95D-06 Max= 7.09D-07 + Root I= 2 Norm= 3.45D-05 Max= 7.67D-06 + Root I= 3 Norm= 3.71D-05 Max= 6.22D-06 + Root I= 4 Norm= 1.75D-04 Max= 4.49D-05 + Root I= 5 Norm= 1.29D-04 Max= 1.79D-05 + Root I= 6 Norm= 1.39D-04 Max= 1.88D-05 + Root I= 7 Norm= 1.75D-05 Max= 2.93D-06 + Root I= 8 Norm= 1.75D-05 Max= 2.71D-06 + Root I= 9 Norm= 7.56D-05 Max= 1.27D-05 + Root I= 10 Norm= 1.44D-04 Max= 2.51D-05 + New vectors created: 9 + + Right Eigenvector. + + Vector Nr. 81 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 82 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 83 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 84 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 85 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 86 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 87 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 88 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 89 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 89, NOld= 80, NNew= 9 + Right eigenvalues (eV) at iteration 8 + Root 1 = 7.984630671745 + Root 2 = 8.295774167084 + Root 3 = 12.917857482625 + Root 4 = 13.154000919731 + Root 5 = 16.325656079781 + Root 6 = 16.325656079937 + Root 7 = 16.382623568151 + Root 8 = 16.382623568151 + Root 9 = 17.430133820734 + Root 10 = 17.932986777744 + Norms of the Right Residuals + Root I= 1 Norm= 4.94D-06 Max= 6.48D-07 + Root I= 2 Norm= 6.50D-06 Max= 1.50D-06 + Root I= 3 Norm= 4.98D-06 Max= 1.13D-06 + Root I= 4 Norm= 3.68D-05 Max= 6.31D-06 + Root I= 5 Norm= 2.19D-05 Max= 2.98D-06 + Root I= 6 Norm= 2.19D-05 Max= 3.87D-06 + Root I= 7 Norm= 3.61D-06 Max= 6.80D-07 + Root I= 8 Norm= 3.61D-06 Max= 7.13D-07 + Root I= 9 Norm= 1.66D-05 Max= 3.12D-06 + Root I= 10 Norm= 2.19D-05 Max= 3.82D-06 + New vectors created: 9 + + Right Eigenvector. + + Vector Nr. 90 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 91 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 92 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 93 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 94 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 95 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 96 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 97 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 98 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 98, NOld= 89, NNew= 9 + Right eigenvalues (eV) at iteration 9 + Root 1 = 7.984630724888 + Root 2 = 8.295774627097 + Root 3 = 12.917857568887 + Root 4 = 13.153996150403 + Root 5 = 16.325656856231 + Root 6 = 16.325656856372 + Root 7 = 16.382624343975 + Root 8 = 16.382624344288 + Root 9 = 17.430135751128 + Root 10 = 17.932984666644 + Norms of the Right Residuals + Root I= 1 Norm= 4.96D-06 Max= 6.16D-07 + Root I= 2 Norm= 7.44D-07 Max= 1.30D-07 + Root I= 3 Norm= 6.60D-07 Max= 1.22D-07 + Root I= 4 Norm= 5.11D-06 Max= 8.42D-07 + Root I= 5 Norm= 4.82D-06 Max= 6.37D-07 + Root I= 6 Norm= 4.82D-06 Max= 6.23D-07 + Root I= 7 Norm= 6.99D-07 Max= 1.23D-07 + Root I= 8 Norm= 6.97D-07 Max= 1.21D-07 + Root I= 9 Norm= 3.50D-06 Max= 5.08D-07 + Root I= 10 Norm= 3.05D-06 Max= 5.45D-07 + New vectors created: 5 + + Right Eigenvector. + + Vector Nr. 99 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 100 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 101 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 102 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 103 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 103, NOld= 98, NNew= 5 + Right eigenvalues (eV) at iteration 10 + Root 1 = 7.984630724888 + Root 2 = 8.295774627559 + Root 3 = 12.917857568887 + Root 4 = 13.153995998807 + Root 5 = 16.325657396017 + Root 6 = 16.325657396097 + Root 7 = 16.382624342485 + Root 8 = 16.382624342485 + Root 9 = 17.430135605704 + Root 10 = 17.932984666644 + Norms of the Right Residuals + Root I= 1 Norm= 4.96D-06 Max= 6.16D-07 + Root I= 2 Norm= 4.14D-07 Max= 1.27D-07 + Root I= 3 Norm= 6.60D-07 Max= 1.22D-07 + Root I= 4 Norm= 7.17D-07 Max= 1.51D-07 + Root I= 5 Norm= 8.40D-07 Max= 1.80D-07 + Root I= 6 Norm= 8.40D-07 Max= 1.43D-07 + Root I= 7 Norm= 1.89D-07 Max= 2.59D-08 + Root I= 8 Norm= 1.87D-07 Max= 2.55D-08 + Root I= 9 Norm= 2.50D-06 Max= 5.76D-07 + Root I= 10 Norm= 3.05D-06 Max= 5.45D-07 + New vectors created: 4 + + Right Eigenvector. + + Vector Nr. 104 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 105 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 106 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 107 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 107, NOld= 103, NNew= 4 + Right eigenvalues (eV) at iteration 11 + Root 1 = 7.984630724888 + Root 2 = 8.295774627559 + Root 3 = 12.917857568887 + Root 4 = 13.153995998807 + Root 5 = 16.325657533449 + Root 6 = 16.325657533449 + Root 7 = 16.382624341092 + Root 8 = 16.382624341092 + Root 9 = 17.430135605704 + Root 10 = 17.932984666644 + Norms of the Right Residuals + Root I= 1 Norm= 4.96D-06 Max= 6.16D-07 + Root I= 2 Norm= 4.14D-07 Max= 1.27D-07 + Root I= 3 Norm= 6.60D-07 Max= 1.22D-07 + Root I= 4 Norm= 7.17D-07 Max= 1.51D-07 + Root I= 5 Norm= 2.22D-07 Max= 2.61D-08 + Root I= 6 Norm= 1.85D-07 Max= 2.10D-08 + Root I= 7 Norm= 1.58D-07 Max= 2.39D-08 + Root I= 8 Norm= 1.58D-07 Max= 2.43D-08 + Root I= 9 Norm= 2.50D-06 Max= 5.76D-07 + Root I= 10 Norm= 3.05D-06 Max= 5.45D-07 + New vectors created: 4 + + Right Eigenvector. + + Vector Nr. 108 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 109 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 110 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 111 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 111, NOld= 107, NNew= 4 + Right eigenvalues (eV) at iteration 12 + Root 1 = 7.984630724888 + Root 2 = 8.295774627559 + Root 3 = 12.917857568887 + Root 4 = 13.153995998807 + Root 5 = 16.325657553976 + Root 6 = 16.325657557216 + Root 7 = 16.382624340524 + Root 8 = 16.382624340524 + Root 9 = 17.430135605704 + Root 10 = 17.932984666644 + Norms of the Right Residuals + Root I= 1 Norm= 4.96D-06 Max= 6.16D-07 + Root I= 2 Norm= 4.14D-07 Max= 1.27D-07 + Root I= 3 Norm= 6.60D-07 Max= 1.22D-07 + Root I= 4 Norm= 7.17D-07 Max= 1.51D-07 + Root I= 5 Norm= 1.69D-07 Max= 2.80D-08 + Root I= 6 Norm= 1.71D-07 Max= 2.67D-08 + Root I= 7 Norm= 1.61D-07 Max= 2.69D-08 + Root I= 8 Norm= 1.52D-07 Max= 2.34D-08 + Root I= 9 Norm= 2.50D-06 Max= 5.76D-07 + Root I= 10 Norm= 3.05D-06 Max= 5.45D-07 + New vectors created: 3 + + Right Eigenvector. + + Vector Nr. 112 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 113 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 114 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 114, NOld= 111, NNew= 3 + Right eigenvalues (eV) at iteration 13 + Root 1 = 7.984630724888 + Root 2 = 8.295774627559 + Root 3 = 12.917857568887 + Root 4 = 13.153995998807 + Root 5 = 16.325657555545 + Root 6 = 16.325657556832 + Root 7 = 16.382624340526 + Root 8 = 16.382624340526 + Root 9 = 17.430135605705 + Root 10 = 17.932984666644 + Norms of the Right Residuals + Root I= 1 Norm= 4.96D-06 Max= 6.16D-07 + Root I= 2 Norm= 4.14D-07 Max= 1.27D-07 + Root I= 3 Norm= 6.60D-07 Max= 1.22D-07 + Root I= 4 Norm= 7.17D-07 Max= 1.51D-07 + Root I= 5 Norm= 1.78D-07 Max= 2.90D-08 + Root I= 6 Norm= 1.82D-07 Max= 3.15D-08 + Root I= 7 Norm= 1.84D-07 Max= 3.08D-08 + Root I= 8 Norm= 1.78D-07 Max= 2.83D-08 + Root I= 9 Norm= 2.50D-06 Max= 5.76D-07 + Root I= 10 Norm= 3.05D-06 Max= 5.45D-07 + New vectors created: 4 + + Right Eigenvector. + + Vector Nr. 115 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 116 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 117 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 118 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 118, NOld= 114, NNew= 4 + Right eigenvalues (eV) at iteration 14 + Root 1 = 7.984630724888 + Root 2 = 8.295774627559 + Root 3 = 12.917857568887 + Root 4 = 13.153995998807 + Root 5 = 16.325657556987 + Root 6 = 16.325657556987 + Root 7 = 16.382624340514 + Root 8 = 16.382624340514 + Root 9 = 17.430135605704 + Root 10 = 17.932984666644 + Norms of the Right Residuals + Root I= 1 Norm= 4.96D-06 Max= 6.16D-07 + Root I= 2 Norm= 4.14D-07 Max= 1.27D-07 + Root I= 3 Norm= 6.60D-07 Max= 1.22D-07 + Root I= 4 Norm= 7.17D-07 Max= 1.51D-07 + Root I= 5 Norm= 1.30D-07 Max= 2.09D-08 + Root I= 6 Norm= 1.32D-07 Max= 2.39D-08 + Root I= 7 Norm= 1.47D-07 Max= 2.56D-08 + Root I= 8 Norm= 1.37D-07 Max= 2.64D-08 + Root I= 9 Norm= 2.50D-06 Max= 5.76D-07 + Root I= 10 Norm= 3.05D-06 Max= 5.45D-07 + New vectors created: 1 + + Right Eigenvector. + + Vector Nr. 119 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 119, NOld= 118, NNew= 1 + Right eigenvalues (eV) at iteration 15 + Root 1 = 7.984630724888 + Root 2 = 8.295774627559 + Root 3 = 12.917857568887 + Root 4 = 13.153995998807 + Root 5 = 16.325657556987 + Root 6 = 16.325657556987 + Root 7 = 16.382624340425 + Root 8 = 16.382624340425 + Root 9 = 17.430135605704 + Root 10 = 17.932984666644 + Norms of the Right Residuals + Root I= 1 Norm= 4.96D-06 Max= 6.16D-07 + Root I= 2 Norm= 4.14D-07 Max= 1.27D-07 + Root I= 3 Norm= 6.60D-07 Max= 1.22D-07 + Root I= 4 Norm= 7.17D-07 Max= 1.51D-07 + Root I= 5 Norm= 1.38D-07 Max= 2.43D-08 + Root I= 6 Norm= 1.39D-07 Max= 2.27D-08 + Root I= 7 Norm= 1.33D-07 Max= 2.42D-08 + Root I= 8 Norm= 1.19D-07 Max= 2.07D-08 + Root I= 9 Norm= 2.50D-06 Max= 5.76D-07 + Root I= 10 Norm= 3.05D-06 Max= 5.45D-07 + New vectors created: 1 + + Right Eigenvector. + + Vector Nr. 120 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 120, NOld= 119, NNew= 1 + Right eigenvalues (eV) at iteration 16 + Root 1 = 7.984630724888 + Root 2 = 8.295774627559 + Root 3 = 12.917857568887 + Root 4 = 13.153995998807 + Root 5 = 16.325657557241 + Root 6 = 16.325657557241 + Root 7 = 16.382624340425 + Root 8 = 16.382624340425 + Root 9 = 17.430135605705 + Root 10 = 17.932984666644 + Norms of the Right Residuals + Root I= 1 Norm= 4.96D-06 Max= 6.16D-07 + Root I= 2 Norm= 4.14D-07 Max= 1.27D-07 + Root I= 3 Norm= 6.60D-07 Max= 1.22D-07 + Root I= 4 Norm= 7.17D-07 Max= 1.51D-07 + Root I= 5 Norm= 1.39D-07 Max= 2.44D-08 + Root I= 6 Norm= 1.52D-07 Max= 2.60D-08 + Root I= 7 Norm= 1.23D-07 Max= 2.31D-08 + Root I= 8 Norm= 1.30D-07 Max= 2.29D-08 + Root I= 9 Norm= 2.50D-06 Max= 5.76D-07 + Root I= 10 Norm= 3.05D-06 Max= 5.45D-07 + New vectors created: 1 + + Right Eigenvector. + + Vector Nr. 121 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 121, NOld= 120, NNew= 1 + Right eigenvalues (eV) at iteration 17 + Root 1 = 7.984630724888 + Root 2 = 8.295774627559 + Root 3 = 12.917857568887 + Root 4 = 13.153995998807 + Root 5 = 16.325657557246 + Root 6 = 16.325657557246 + Root 7 = 16.382624340425 + Root 8 = 16.382624340425 + Root 9 = 17.430135605704 + Root 10 = 17.932984666644 + Norms of the Right Residuals + Root I= 1 Norm= 4.96D-06 Max= 6.16D-07 + Root I= 2 Norm= 4.14D-07 Max= 1.27D-07 + Root I= 3 Norm= 6.60D-07 Max= 1.22D-07 + Root I= 4 Norm= 7.17D-07 Max= 1.51D-07 + Root I= 5 Norm= 1.67D-07 Max= 2.95D-08 + Root I= 6 Norm= 1.65D-07 Max= 2.71D-08 + Root I= 7 Norm= 1.22D-07 Max= 2.30D-08 + Root I= 8 Norm= 1.28D-07 Max= 2.26D-08 + Root I= 9 Norm= 2.50D-06 Max= 5.76D-07 + Root I= 10 Norm= 3.05D-06 Max= 5.45D-07 + New vectors created: 2 + + Right Eigenvector. + + Vector Nr. 122 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 123 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 123, NOld= 121, NNew= 2 + Right eigenvalues (eV) at iteration 18 + Root 1 = 7.984630724888 + Root 2 = 8.295774627559 + Root 3 = 12.917857568887 + Root 4 = 13.153995998807 + Root 5 = 16.325657557421 + Root 6 = 16.325657557878 + Root 7 = 16.382624340425 + Root 8 = 16.382624340425 + Root 9 = 17.430135605705 + Root 10 = 17.932984666644 + Norms of the Right Residuals + Root I= 1 Norm= 4.96D-06 Max= 6.16D-07 + Root I= 2 Norm= 4.14D-07 Max= 1.27D-07 + Root I= 3 Norm= 6.60D-07 Max= 1.22D-07 + Root I= 4 Norm= 7.17D-07 Max= 1.51D-07 + Root I= 5 Norm= 1.81D-07 Max= 3.45D-08 + Root I= 6 Norm= 1.70D-07 Max= 2.96D-08 + Root I= 7 Norm= 1.54D-07 Max= 2.75D-08 + Root I= 8 Norm= 1.46D-07 Max= 2.66D-08 + Root I= 9 Norm= 2.50D-06 Max= 5.76D-07 + Root I= 10 Norm= 3.05D-06 Max= 5.45D-07 + New vectors created: 3 + + Right Eigenvector. + + Vector Nr. 124 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 125 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 126 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 126, NOld= 123, NNew= 3 + Right eigenvalues (eV) at iteration 19 + Root 1 = 7.984630724888 + Root 2 = 8.295774627559 + Root 3 = 12.917857568887 + Root 4 = 13.153995998807 + Root 5 = 16.325657557886 + Root 6 = 16.325657558857 + Root 7 = 16.382624340267 + Root 8 = 16.382624340267 + Root 9 = 17.430135605704 + Root 10 = 17.932984666644 + Norms of the Right Residuals + Root I= 1 Norm= 4.96D-06 Max= 6.16D-07 + Root I= 2 Norm= 4.14D-07 Max= 1.27D-07 + Root I= 3 Norm= 6.60D-07 Max= 1.22D-07 + Root I= 4 Norm= 7.17D-07 Max= 1.51D-07 + Root I= 5 Norm= 1.21D-07 Max= 1.73D-08 + Root I= 6 Norm= 1.04D-07 Max= 1.60D-08 + Root I= 7 Norm= 1.23D-07 Max= 2.31D-08 + Root I= 8 Norm= 1.37D-07 Max= 2.26D-08 + Root I= 9 Norm= 2.50D-06 Max= 5.76D-07 + Root I= 10 Norm= 3.05D-06 Max= 5.45D-07 + New vectors created: 0 + Final Eigenvalues for Irrep 1: + Root Hartree eV nm + 1 0.293429792686 7.984630724888 155.278549270342 + 2 0.304864121211 8.295774627559 149.454623719068 + 3 0.474722551235 12.917857568887 95.978908948974 + 4 0.483400479235 13.153995998807 94.255910943900 + 5 0.599956901920 16.325657557886 75.944375963042 + 6 0.599956901955 16.325657558857 75.944375958525 + 7 0.602050392742 16.382624340267 75.680296982249 + 8 0.602050392742 16.382624340267 75.680296982249 + 9 0.640545725093 17.430135605704 71.132084308870 + 10 0.659025088859 17.932984666644 69.137508254617 + + ============================================== + + EOM-CCSD transition properties + + ============================================== + + Excitation energies and oscillator strengths: + + ---------------------------------------------- + Excited State 1: Singlet-A 7.9846 eV 155.28 nm f=? + Right Eigenvector + Alpha Singles Amplitudes + I SymI A SymA Value + 1 1 2 1 0.662873 + Beta Singles Amplitudes + I SymI A SymA Value + 1 1 2 1 0.662873 + Alpha-Beta Doubles Amplitudes + I SymI J SymJ A SymA B SymB Value + 1 1 1 1 2 1 3 1 -0.138692 + 1 1 1 1 2 1 5 1 -0.169690 + 1 1 1 1 3 1 2 1 -0.138692 + 1 1 1 1 5 1 2 1 -0.169690 + + ---------------------------------------------- + Excited State 2: Singlet-A 8.2958 eV 149.45 nm f=? + Right Eigenvector + Alpha Singles Amplitudes + I SymI A SymA Value + 1 1 3 1 0.179183 + 1 1 5 1 0.134157 + Beta Singles Amplitudes + I SymI A SymA Value + 1 1 3 1 0.179183 + 1 1 5 1 0.134157 + Alpha-Beta Doubles Amplitudes + I SymI J SymJ A SymA B SymB Value + 1 1 1 1 2 1 2 1 -0.929408 + 1 1 1 1 2 1 4 1 -0.105218 + 1 1 1 1 4 1 2 1 -0.105218 + + ---------------------------------------------- + Excited State 3: Singlet-A 12.9179 eV 95.98 nm f=? + Right Eigenvector + Alpha Singles Amplitudes + I SymI A SymA Value + 1 1 4 1 -0.533628 + Beta Singles Amplitudes + I SymI A SymA Value + 1 1 4 1 -0.533628 + Alpha-Beta Doubles Amplitudes + I SymI J SymJ A SymA B SymB Value + 1 1 1 1 2 1 3 1 0.442650 + 1 1 1 1 3 1 2 1 0.442650 + + ---------------------------------------------- + Excited State 4: Singlet-A 13.1540 eV 94.26 nm f=? + Right Eigenvector + Alpha Singles Amplitudes + I SymI A SymA Value + 1 1 3 1 0.539597 + Beta Singles Amplitudes + I SymI A SymA Value + 1 1 3 1 0.539597 + Alpha-Beta Doubles Amplitudes + I SymI J SymJ A SymA B SymB Value + 1 1 1 1 2 1 2 1 0.263054 + 1 1 1 1 2 1 4 1 -0.381586 + 1 1 1 1 4 1 2 1 -0.381586 + 1 1 1 1 4 1 4 1 -0.184562 + + ---------------------------------------------- + Excited State 5: Singlet-A 16.3257 eV 75.94 nm f=? + Right Eigenvector + Alpha Singles Amplitudes + I SymI A SymA Value + 1 1 8 1 0.184224 + 1 1 9 1 0.429574 + Beta Singles Amplitudes + I SymI A SymA Value + 1 1 8 1 0.184224 + 1 1 9 1 0.429574 + Alpha-Beta Doubles Amplitudes + I SymI J SymJ A SymA B SymB Value + 1 1 1 1 2 1 6 1 -0.417500 + 1 1 1 1 2 1 7 1 -0.308292 + 1 1 1 1 6 1 2 1 -0.417500 + 1 1 1 1 7 1 2 1 -0.308292 + + ---------------------------------------------- + Excited State 6: Singlet-A 16.3257 eV 75.94 nm f=? + Right Eigenvector + Alpha Singles Amplitudes + I SymI A SymA Value + 1 1 8 1 -0.455263 + 1 1 9 1 -0.105866 + Beta Singles Amplitudes + I SymI A SymA Value + 1 1 8 1 -0.455263 + 1 1 9 1 -0.105866 + Alpha-Beta Doubles Amplitudes + I SymI J SymJ A SymA B SymB Value + 1 1 1 1 2 1 7 1 0.518988 + 1 1 1 1 7 1 2 1 0.518988 + + ---------------------------------------------- + Excited State 7: Singlet-A 16.3826 eV 75.68 nm f=? + Right Eigenvector + Alpha Singles Amplitudes + I SymI A SymA Value + 1 1 6 1 0.580605 + 1 1 7 1 0.150842 + Beta Singles Amplitudes + I SymI A SymA Value + 1 1 6 1 0.580605 + 1 1 7 1 0.150842 + Alpha-Beta Doubles Amplitudes + I SymI J SymJ A SymA B SymB Value + 1 1 1 1 2 1 9 1 -0.362678 + 1 1 1 1 9 1 2 1 -0.362678 + + ---------------------------------------------- + Excited State 8: Singlet-A 16.3826 eV 75.68 nm f=? + Right Eigenvector + Alpha Singles Amplitudes + I SymI A SymA Value + 1 1 7 1 0.599848 + Beta Singles Amplitudes + I SymI A SymA Value + 1 1 7 1 0.599848 + Alpha-Beta Doubles Amplitudes + I SymI J SymJ A SymA B SymB Value + 1 1 1 1 2 1 8 1 -0.353977 + 1 1 1 1 8 1 2 1 -0.353977 + + ---------------------------------------------- + Excited State 9: Singlet-A 17.4301 eV 71.13 nm f=? + Right Eigenvector + Alpha Singles Amplitudes + I SymI A SymA Value + 1 1 5 1 -0.646258 + Beta Singles Amplitudes + I SymI A SymA Value + 1 1 5 1 -0.646258 + Alpha-Beta Doubles Amplitudes + I SymI J SymJ A SymA B SymB Value + 1 1 1 1 2 1 2 1 -0.218248 + 1 1 1 1 2 1 10 1 0.217811 + 1 1 1 1 10 1 2 1 0.217811 + + ---------------------------------------------- + Excited State 10: Singlet-A 17.9330 eV 69.14 nm f=? + Right Eigenvector + Alpha Singles Amplitudes + I SymI A SymA Value + 1 1 4 1 0.190554 + 1 1 10 1 0.270945 + Beta Singles Amplitudes + I SymI A SymA Value + 1 1 4 1 0.190554 + 1 1 10 1 0.270945 + Alpha-Beta Doubles Amplitudes + I SymI J SymJ A SymA B SymB Value + 1 1 1 1 2 1 3 1 0.124294 + 1 1 1 1 2 1 5 1 -0.583582 + 1 1 1 1 3 1 2 1 0.124294 + 1 1 1 1 4 1 5 1 -0.134983 + 1 1 1 1 5 1 2 1 -0.583582 + 1 1 1 1 5 1 4 1 -0.134983 + Total Energy, E(EOM-CCSD) = -0.347113051363 + SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=2 NState= 10 LETran= 350. + Discarding MO integrals. + Leave Link 913 at Fri Dec 4 12:56:55 2020, MaxMem= 33554432 cpu: 8.4 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l108.exe) + Variable Step Value + -------- ---- ----------- + 1 40 4.724315 + Leave Link 108 at Fri Dec 4 12:56:55 2020, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe) + --------------------------------------------------------------------------------------------------- + Z-MATRIX (ANGSTROMS AND DEGREES) + CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J + --------------------------------------------------------------------------------------------------- + 1 1 H + 2 2 H 1 2.500000( 1) + --------------------------------------------------------------------------------------------------- + Z-Matrix orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 0.000000 0.000000 2.500000 + --------------------------------------------------------------------- + Symmetry turned off by external request. + Stoichiometry H2 + Framework group D*H[C*(H.H)] + Deg. of freedom 1 + Full point group D*H NOp 8 + Rotational constants (GHZ): 0.0000000 160.4656321 160.4656321 + Leave Link 202 at Fri Dec 4 12:56:55 2020, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) + Standard basis: CC-pVQZ (6D, 10F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + 70 basis functions, 74 primitive gaussians, 70 cartesian basis functions + 1 alpha electrons 1 beta electrons + nuclear repulsion energy 0.2116708834 Hartrees. + IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 + IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 + NAtoms= 2 NActive= 2 NUniq= 2 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 1 integral format. + Two-electron integral symmetry is turned off. + Leave Link 301 at Fri Dec 4 12:56:55 2020, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + NBasis= 70 RedAO= T EigKep= 1.72D-03 NBF= 70 + NBsUse= 70 1.00D-06 EigRej= -1.00D+00 NBFU= 70 + Leave Link 302 at Fri Dec 4 12:56:55 2020, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l308.exe) + Leave Link 308 at Fri Dec 4 12:56:55 2020, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Fri Dec 4 12:56:56 2020, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) + Initial guess from the checkpoint file: "./Gau-33080.chk" + B after Tr= 0.000000 0.000000 0.047243 + Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. + Guess basis will be translated and rotated to current coordinates. + JPrj=2 DoOrth=T DoCkMO=T. + Generating alternative initial guess. + ExpMin= 8.99D-02 ExpMax= 8.26D+01 ExpMxC= 8.26D+01 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 + Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Harris En=-0.973622058826461 + Leave Link 401 at Fri Dec 4 12:56:56 2020, MaxMem= 33554432 cpu: 0.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe) + Closed shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + Two-electron integral symmetry not used. + Keep R1 ints in memory in canonical form, NReq=5071737. + IVT= 34094 IEndB= 34094 NGot= 33554432 MDV= 30431484 + LenX= 30431484 LenY= 30426143 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 2485 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + + Cycle 1 Pass 1 IDiag 1: + E=-0.870965423201245 + DIIS: error= 7.78D-04 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin=-0.870965423201245 IErMin= 1 ErrMin= 7.78D-04 + ErrMax= 7.78D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.85D-06 BMatP= 3.85D-06 + IDIUse=3 WtCom= 9.92D-01 WtEn= 7.78D-03 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 1.464 Goal= None Shift= 0.000 + RMSDP=5.45D-05 MaxDP=1.32D-03 OVMax= 2.16D-03 + + Cycle 2 Pass 1 IDiag 1: + E=-0.870974034192695 Delta-E= -0.000008610991 Rises=F Damp=F + DIIS: error= 1.16D-04 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin=-0.870974034192695 IErMin= 2 ErrMin= 1.16D-04 + ErrMax= 1.16D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.19D-07 BMatP= 3.85D-06 + IDIUse=3 WtCom= 9.99D-01 WtEn= 1.16D-03 + Coeff-Com: -0.167D+00 0.117D+01 + Coeff-En: 0.000D+00 0.100D+01 + Coeff: -0.167D+00 0.117D+01 + Gap= 0.263 Goal= None Shift= 0.000 + RMSDP=1.81D-05 MaxDP=4.13D-04 DE=-8.61D-06 OVMax= 5.77D-04 + + Cycle 3 Pass 1 IDiag 1: + E=-0.870974456033175 Delta-E= -0.000000421840 Rises=F Damp=F + DIIS: error= 1.19D-05 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin=-0.870974456033175 IErMin= 3 ErrMin= 1.19D-05 + ErrMax= 1.19D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.77D-09 BMatP= 1.19D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.279D-01-0.247D+00 0.122D+01 + Coeff: 0.279D-01-0.247D+00 0.122D+01 + Gap= 0.263 Goal= None Shift= 0.000 + RMSDP=3.30D-06 MaxDP=7.20D-05 DE=-4.22D-07 OVMax= 7.80D-05 + + Cycle 4 Pass 1 IDiag 1: + E=-0.870974462500949 Delta-E= -0.000000006468 Rises=F Damp=F + DIIS: error= 7.54D-07 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin=-0.870974462500949 IErMin= 4 ErrMin= 7.54D-07 + ErrMax= 7.54D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.69D-12 BMatP= 1.77D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.280D-02 0.278D-01-0.178D+00 0.115D+01 + Coeff: -0.280D-02 0.278D-01-0.178D+00 0.115D+01 + Gap= 0.263 Goal= None Shift= 0.000 + RMSDP=2.36D-07 MaxDP=5.35D-06 DE=-6.47D-09 OVMax= 4.02D-06 + + Cycle 5 Pass 1 IDiag 1: + E=-0.870974462521355 Delta-E= -0.000000000020 Rises=F Damp=F + DIIS: error= 3.17D-08 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin=-0.870974462521355 IErMin= 5 ErrMin= 3.17D-08 + ErrMax= 3.17D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.26D-14 BMatP= 7.69D-12 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.247D-03-0.256D-02 0.171D-01-0.133D+00 0.112D+01 + Coeff: 0.247D-03-0.256D-02 0.171D-01-0.133D+00 0.112D+01 + Gap= 0.263 Goal= None Shift= 0.000 + RMSDP=7.97D-09 MaxDP=1.52D-07 DE=-2.04D-11 OVMax= 1.46D-07 + + SCF Done: E(RHF) = -0.870974462521 A.U. after 5 cycles + NFock= 5 Conv=0.80D-08 -V/T= 2.3344 + KE= 6.527315698239D-01 PE=-2.108981058051D+00 EE= 3.736041422701D-01 + Leave Link 502 at Fri Dec 4 12:56:57 2020, MaxMem= 33554432 cpu: 0.3 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) + Range of M.O.s used for correlation: 1 70 + NBasis= 70 NAE= 1 NBE= 1 NFC= 0 NFV= 0 + NROrb= 70 NOA= 1 NOB= 1 NVA= 69 NVB= 69 + + **** Warning!!: The largest alpha MO coefficient is 0.12416881D+02 + + Leave Link 801 at Fri Dec 4 12:56:57 2020, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l914.exe) + RHF ground state + Change in basis so generating new CIS guesses. + MDV= 33554432 DFT=F DoStab=F Mixed=F DoRPA=F DoScal=F NonHer=F + Keep R1, R2, and R3 ints in memory in canonical form, NReq=11207707. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 2485 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Making orbital integer symmetry assigments: + 40 initial guesses have been made. + Convergence on wavefunction: 0.001000000000000 + Davidson Disk Diagonalization: ConvIn= 1.00D-03 SkipCon=T Conv= 1.00D-03. + Max sub-space: 200 roots to seek: 40 dimension of matrix: 138 + Iteration 1 Dimension 40 NMult 0 NNew 40 + CISAX will form 40 AO SS matrices at one time. + NMat= 40 NSing= 40 JSym2X= 0. + New state 5 was old state 6 + New state 6 was old state 5 + Excitation Energies [eV] at current iteration: + Root 1 : 5.737286994353059 + Root 2 : 11.894444981605650 + Root 3 : 12.565268246752260 + Root 4 : 14.889639659159980 + Root 5 : 15.645395172615690 + Root 6 : 15.645395172615730 + Root 7 : 17.612345128507650 + Root 8 : 17.612345128507660 + Root 9 : 22.520949680962770 + Root 10 : 32.457219074051460 + Root 11 : 34.889515431091620 + Root 12 : 50.157174017356940 + Root 13 : 50.157174017357930 + Root 14 : 51.354252714150040 + Root 15 : 51.836104466252090 + Root 16 : 51.836104466252190 + Root 17 : 52.799347595640260 + Root 18 : 55.657513051111390 + Root 19 : 56.226137735327310 + Root 20 : 56.226137735327470 + Root 21 : 56.763598856456870 + Root 22 : 56.763598856456950 + Root 23 : 56.927328617570770 + Root 24 : 56.927340835968840 + Root 25 : 58.391375737973680 + Root 26 : 58.391375737973750 + Root 27 : 67.441526779004720 + Root 28 : 84.102406844271940 + Root 29 : 84.381378432341150 + Root 30 : 119.783159504327900 + Root 31 : 119.783159504328100 + Root 32 : 120.915085196850900 + Root 33 : 120.915085196852000 + Root 34 : 122.774105531182200 + Root 35 : 123.143856555488900 + Root 36 : 162.971665635110400 + Root 37 : 162.971665635110600 + Root 38 : 162.974660395418800 + Root 39 : 162.974660395419100 + Root 40 : 162.977855799545100 + Iteration 2 Dimension 64 NMult 40 NNew 24 + CISAX will form 24 AO SS matrices at one time. + NMat= 24 NSing= 24 JSym2X= 0. + Root 1 has converged. + Root 2 has converged. + Root 3 has converged. + Root 4 has converged. + New state 5 was old state 6 + Root 5 has converged. + New state 6 was old state 5 + Root 6 has converged. + Root 7 not converged, maximum delta is 0.253854362103695 + Root 8 not converged, maximum delta is 0.253854362103695 + Root 9 has converged. + Root 10 has converged. + Excitation Energies [eV] at current iteration: + Root 1 : 5.737247873994496 Change is -0.000039120358563 + Root 2 : 11.894399468511620 Change is -0.000045513094023 + Root 3 : 12.565212695333900 Change is -0.000055551418353 + Root 4 : 14.889609043077500 Change is -0.000030616082482 + Root 5 : 15.645385369817700 Change is -0.000009802798037 + Root 6 : 15.645385369817830 Change is -0.000009802797862 + Root 7 : 17.612335733670510 Change is -0.000009394837140 + Root 8 : 17.612335733670690 Change is -0.000009394836968 + Root 9 : 22.520937066180260 Change is -0.000012614782509 + Root 10 : 32.457104710606810 Change is -0.000114363444654 + Root 11 : 34.889390994286570 Change is -0.000124436805045 + Root 12 : 50.157114243228890 Change is -0.000059774128046 + Root 13 : 50.157114243229870 Change is -0.000059774128064 + Root 14 : 51.354146873570850 Change is -0.000105840579195 + Root 15 : 51.836022241236810 Change is -0.000082225015272 + Root 16 : 51.836022241237020 Change is -0.000082225015175 + Root 17 : 52.799277450565080 Change is -0.000070145075179 + Root 18 : 55.657350886660710 Change is -0.000162164450686 + Root 19 : 56.226026536611860 Change is -0.000111198715610 + Root 20 : 56.226026536611900 Change is -0.000111198715405 + Root 21 : 56.763473220775550 Change is -0.000125635681395 + Root 22 : 56.763473220775980 Change is -0.000125635680899 + Root 23 : 56.927195005048420 Change is -0.000133612522344 + Root 24 : 56.927195014511040 Change is -0.000145821457803 + Root 25 : 58.391233293584310 Change is -0.000142444389442 + Root 26 : 58.391233293584470 Change is -0.000142444389213 + Root 27 : 67.441370712132130 Change is -0.000156066872581 + Root 28 : 84.101771127367940 Change is -0.000635716903997 + Root 29 : 84.380754305140030 Change is -0.000624127201126 + Root 30 : 119.782728266942500 Change is -0.000431237385621 + Root 31 : 119.782728266942500 Change is -0.000431237385403 + Root 32 : 120.914647553957900 Change is -0.000437642892910 + Root 33 : 120.914647553958500 Change is -0.000437642893466 + Root 34 : 122.773684337702500 Change is -0.000421193479664 + Root 35 : 123.143426564263900 Change is -0.000429991224980 + Root 36 : 162.971664297553600 Change is -0.000001337556869 + Root 37 : 162.971664297553900 Change is -0.000001337556700 + Root 38 : 162.974659113974900 Change is -0.000001281443941 + Root 39 : 162.974659113975500 Change is -0.000001281443603 + Root 40 : 162.977853914623300 Change is -0.000001884921864 + Convergence achieved on expansion vectors. + *********************************************************************** + Excited states from singles matrix: + *********************************************************************** + + 1PDM for each excited state written to RWF 633 + Ground to excited state transition densities written to RWF 633 + Ground to excited state transition electric dipole moments (Au): + state X Y Z Dip. S. Osc. + 1 0.0000 0.0000 3.3780 11.4112 1.6040 + 2 0.0000 0.0000 0.0000 0.0000 0.0000 + 3 0.0000 0.0000 0.1458 0.0213 0.0065 + 4 0.0000 0.0000 0.0000 0.0000 0.0000 + 5 0.1378 1.5066 0.0000 2.2889 0.8774 + 6 -1.5066 0.1378 0.0000 2.2889 0.8774 + 7 0.0000 0.0000 0.0000 0.0000 0.0000 + 8 0.0000 0.0000 0.0000 0.0000 0.0000 + 9 0.0000 0.0000 0.5604 0.3140 0.1733 + 10 0.0000 0.0000 0.0000 0.0000 0.0000 + Ground to excited state transition velocity dipole moments (Au): + state X Y Z Dip. S. Osc. + 1 0.0000 0.0000 -0.2210 0.0488 0.1544 + 2 0.0000 0.0000 0.0000 0.0000 0.0000 + 3 0.0000 0.0000 0.1405 0.0197 0.0285 + 4 0.0000 0.0000 0.0000 0.0000 0.0000 + 5 -0.0535 -0.5847 0.0000 0.3448 0.3998 + 6 0.5847 -0.0535 0.0000 0.3448 0.3998 + 7 0.0000 0.0000 0.0000 0.0000 0.0000 + 8 0.0000 0.0000 0.0000 0.0000 0.0000 + 9 0.0000 0.0000 -0.4033 0.1626 0.1310 + 10 0.0000 0.0000 0.0000 0.0000 0.0000 + Ground to excited state transition magnetic dipole moments (Au): + state X Y Z + 1 0.0000 0.0000 0.0000 + 2 0.0000 0.0000 0.0000 + 3 0.0000 0.0000 0.0000 + 4 0.0000 0.0000 0.0000 + 5 1.3812 -0.1263 0.0000 + 6 0.1263 1.3812 0.0000 + 7 0.5254 1.0644 0.0000 + 8 -1.0644 0.5254 0.0000 + 9 0.0000 0.0000 0.0000 + 10 0.0000 0.0000 0.0000 + Ground to excited state transition velocity quadrupole moments (Au): + state XX YY ZZ XY XZ YZ + 1 0.0000 0.0000 -1.0441 0.0000 0.0000 0.0000 + 2 -0.8839 -0.8839 -0.5567 0.0000 0.0000 0.0000 + 3 0.0000 0.0000 0.6637 0.0000 0.0000 0.0000 + 4 0.0127 0.0127 2.5355 0.0000 0.0000 0.0000 + 5 0.0000 0.0000 0.0000 0.0000 -0.1263 -1.3812 + 6 0.0000 0.0000 0.0000 0.0000 1.3812 -0.1263 + 7 0.0000 0.0000 0.0000 0.0000 1.4082 -0.6952 + 8 0.0000 0.0000 0.0000 0.0000 0.6952 1.4082 + 9 0.0000 0.0000 -1.9051 0.0000 0.0000 0.0000 + 10 0.0067 0.0067 0.6647 0.0000 0.0000 0.0000 + <0|del|b> * + <0|del|b> * + Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss) + state XX YY ZZ R(velocity) E-M Angle + 1 0.0000 0.0000 0.0000 0.0000 90.00 + 2 0.0000 0.0000 0.0000 0.0000 90.00 + 3 0.0000 0.0000 0.0000 0.0000 90.00 + 4 0.0000 0.0000 0.0000 0.0000 90.00 + 5 0.0000 0.0000 0.0000 0.0000 90.00 + 6 0.0000 0.0000 0.0000 0.0000 90.00 + 7 0.0000 0.0000 0.0000 0.0000 90.00 + 8 0.0000 0.0000 0.0000 0.0000 90.00 + 9 0.0000 0.0000 0.0000 0.0000 90.00 + 10 0.0000 0.0000 0.0000 0.0000 90.00 + 1/2[<0|r|b>* + (<0|rxdel|b>*)*] + Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss) + state XX YY ZZ R(length) + 1 0.0000 0.0000 0.0000 0.0000 + 2 0.0000 0.0000 0.0000 0.0000 + 3 0.0000 0.0000 0.0000 0.0000 + 4 0.0000 0.0000 0.0000 0.0000 + 5 -134.5759 134.5755 0.0000 -0.0002 + 6 134.5755 -134.5759 0.0000 -0.0002 + 7 0.0000 0.0000 0.0000 0.0000 + 8 0.0000 0.0000 0.0000 0.0000 + 9 0.0000 0.0000 0.0000 0.0000 + 10 0.0000 0.0000 0.0000 0.0000 + 1/2[<0|del|b>* + (<0|r|b>*)*] (Au) + state X Y Z Dip. S. Osc.(frdel) + 1 0.0000 0.0000 -0.7466 0.7466 0.4977 + 2 0.0000 0.0000 0.0000 0.0000 0.0000 + 3 0.0000 0.0000 0.0205 -0.0205 -0.0137 + 4 0.0000 0.0000 0.0000 0.0000 0.0000 + 5 -0.0074 -0.8810 0.0000 0.8883 0.5922 + 6 -0.8810 -0.0074 0.0000 0.8883 0.5922 + 7 0.0000 0.0000 0.0000 0.0000 0.0000 + 8 0.0000 0.0000 0.0000 0.0000 0.0000 + 9 0.0000 0.0000 -0.2260 0.2260 0.1507 + 10 0.0000 0.0000 0.0000 0.0000 0.0000 + + Excitation energies and oscillator strengths: + + Excited state symmetry could not be determined. + Excited State 1: Singlet-?Sym 5.7372 eV 216.10 nm f=1.6040 =0.000 + 1 -> 2 0.69902 + 1 -> 4 -0.10373 + + Excited state symmetry could not be determined. + Excited State 2: Singlet-?Sym 11.8944 eV 104.24 nm f=0.0000 =0.000 + 1 -> 3 0.70574 + + Excited state symmetry could not be determined. + Excited State 3: Singlet-?Sym 12.5652 eV 98.67 nm f=0.0065 =0.000 + 1 -> 2 0.10358 + 1 -> 4 0.69903 + + Excited state symmetry could not be determined. + Excited State 4: Singlet-?Sym 14.8896 eV 83.27 nm f=0.0000 =0.000 + 1 -> 5 0.70553 + + Excited state symmetry could not be determined. + Excited State 5: Singlet-?Sym 15.6454 eV 79.25 nm f=0.8774 =0.000 + 1 -> 6 0.66019 + 1 -> 7 0.25317 + + Excited state symmetry could not be determined. + Excited State 6: Singlet-?Sym 15.6454 eV 79.25 nm f=0.8774 =0.000 + 1 -> 6 0.25317 + 1 -> 7 -0.66019 + + Excited state symmetry could not be determined. + Excited State 7: Singlet-?Sym 17.6123 eV 70.40 nm f=0.0000 =0.000 + 1 -> 8 0.70151 + + Excited state symmetry could not be determined. + Excited State 8: Singlet-?Sym 17.6123 eV 70.40 nm f=0.0000 =0.000 + 1 -> 9 0.70151 + + Excited state symmetry could not be determined. + Excited State 9: Singlet-?Sym 22.5209 eV 55.05 nm f=0.1733 =0.000 + 1 -> 10 0.70577 + + Excited state symmetry could not be determined. + Excited State 10: Singlet-?Sym 32.4571 eV 38.20 nm f=0.0000 =0.000 + 1 -> 11 0.70663 + This state for optimization and/or second-order correction. + Total Energy, E(CIS) = 0.321802239943 + Copying the excited state density for this state as the 1-particle RhoCI density. + SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 10 LETran= 190. + Leave Link 914 at Fri Dec 4 12:57:00 2020, MaxMem= 33554432 cpu: 0.7 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) + Windowed orbitals will be sorted by symmetry type. + Range of M.O.s used for correlation: 1 70 + NBasis= 70 NAE= 1 NBE= 1 NFC= 0 NFV= 0 + NROrb= 70 NOA= 1 NOB= 1 NVA= 69 NVB= 69 + + **** Warning!!: The largest alpha MO coefficient is 0.12416881D+02 + + Leave Link 801 at Fri Dec 4 12:57:00 2020, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe) + Closed-shell transformation, MDV= 33554432 ITran=4 ISComp=1. + Semi-Direct transformation. + ModeAB= 2 MOrb= 1 LenV= 33276005 + LASXX= 166635 LTotXX= 166635 LenRXX= 166635 + LTotAB= 173881 MaxLAS= 173950 LenRXY= 173950 + NonZer= 333270 LenScr= 917504 LnRSAI= 0 + LnScr1= 0 LExtra= 0 Total= 1258089 + MaxDsk= -1 SrtSym= F ITran= 4 + DoSDTr: NPSUse= 1 + JobTyp=0 Pass 1: I= 1 to 1. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Complete sort for second half transformation. + Second half transformation complete. + Spin components of T(2) and E(2): + alpha-alpha T2 = 0.0000000000D+00 E2= 0.0000000000D+00 + alpha-beta T2 = 0.1056363639D+00 E2= -0.7146627976D-01 + beta-beta T2 = 0.0000000000D+00 E2= 0.0000000000D+00 + ANorm= 0.1051492446D+01 + E2 = -0.7146627976D-01 EUMP2 = -0.94244074227886D+00 + Leave Link 804 at Fri Dec 4 12:57:01 2020, MaxMem= 33554432 cpu: 0.3 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe) + CIDS: MDV= 33554432. + IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0 + Using DD3R+UMP44R for 1st iteration, S=T. + Using DD4RQ for 2nd and later iterations. + Keep R2 and R3 ints in memory in canonical form, NReq=8119048. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 2485 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Coupled Cluster theory with single and double substitutions + =========================================================== + Iterations= 50 Convergence= 0.100D-07 + Iteration Nr. 1 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + MP4(R+Q)= 0.75494379D-02 + Maximum subspace dimension= 5 + Norm of the A-vectors is 1.8147093D-01 conv= 1.00D-06. + RLE energy= -0.1074829236 + E3= -0.31679144D-01 EUMP3= -0.97411988664D+00 + E4(DQ)= -0.18217268D-01 UMP4(DQ)= -0.99233715507D+00 + E4(SDQ)= -0.22986421D-01 UMP4(SDQ)= -0.99710630764D+00 + VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: + DE(Corr)= -0.95414739E-01 E(Corr)= -0.96638920159 + NORM(A)= 0.11559679D+01 + Iteration Nr. 2 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Norm of the A-vectors is 9.0613508D-02 conv= 1.00D-06. + RLE energy= -0.1440674428 + DE(Corr)= -0.12295870 E(CORR)= -0.99393316554 Delta=-2.75D-02 + NORM(A)= 0.12868871D+01 + Iteration Nr. 3 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Norm of the A-vectors is 4.0574566D-02 conv= 1.00D-06. + RLE energy= -0.1296546451 + DE(Corr)= -0.13672759 E(CORR)= -1.0077020529 Delta=-1.38D-02 + NORM(A)= 0.12331670D+01 + Iteration Nr. 4 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Norm of the A-vectors is 1.6817115D-02 conv= 1.00D-06. + RLE energy= -0.1357526976 + DE(Corr)= -0.13247085 E(CORR)= -1.0034453081 Delta= 4.26D-03 + NORM(A)= 0.12568518D+01 + Iteration Nr. 5 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Norm of the A-vectors is 5.5630233D-03 conv= 1.00D-06. + RLE energy= -0.1342908504 + DE(Corr)= -0.13490372 E(CORR)= -1.0058781814 Delta=-2.43D-03 + NORM(A)= 0.12508753D+01 + Iteration Nr. 6 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Norm of the A-vectors is 1.4027514D-04 conv= 1.00D-06. + RLE energy= -0.1343130943 + DE(Corr)= -0.13429841 E(CORR)= -1.0052728708 Delta= 6.05D-04 + NORM(A)= 0.12509746D+01 + Iteration Nr. 7 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Norm of the A-vectors is 3.0683044D-05 conv= 1.00D-06. + RLE energy= -0.1343176918 + DE(Corr)= -0.13431764 E(CORR)= -1.0052921027 Delta=-1.92D-05 + NORM(A)= 0.12509883D+01 + Iteration Nr. 8 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Norm of the A-vectors is 1.0207607D-05 conv= 1.00D-06. + RLE energy= -0.1343206059 + DE(Corr)= -0.13431922 E(CORR)= -1.0052936840 Delta=-1.58D-06 + NORM(A)= 0.12509990D+01 + Iteration Nr. 9 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Norm of the A-vectors is 1.9080433D-06 conv= 1.00D-06. + RLE energy= -0.1343200648 + DE(Corr)= -0.13432034 E(CORR)= -1.0052948049 Delta=-1.12D-06 + NORM(A)= 0.12509969D+01 + Iteration Nr. 10 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Norm of the A-vectors is 6.3814686D-07 conv= 1.00D-06. + RLE energy= -0.1343202945 + DE(Corr)= -0.13432017 E(CORR)= -1.0052946321 Delta= 1.73D-07 + NORM(A)= 0.12509978D+01 + Iteration Nr. 11 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Norm of the A-vectors is 2.4297189D-07 conv= 1.00D-06. + RLE energy= -0.1343202316 + DE(Corr)= -0.13432026 E(CORR)= -1.0052947180 Delta=-8.60D-08 + NORM(A)= 0.12509975D+01 + Iteration Nr. 12 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Norm of the A-vectors is 9.9265666D-09 conv= 1.00D-06. + RLE energy= -0.1343202317 + DE(Corr)= -0.13432023 E(CORR)= -1.0052946939 Delta= 2.42D-08 + NORM(A)= 0.12509975D+01 + Iteration Nr. 13 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Norm of the A-vectors is 3.0624053D-09 conv= 1.00D-06. + RLE energy= -0.1343202335 + DE(Corr)= -0.13432023 E(CORR)= -1.0052946945 Delta=-6.34D-10 + NORM(A)= 0.12509976D+01 + CI/CC converged in 13 iterations to DelEn=-6.34D-10 Conv= 1.00D-08 ErrA1= 3.06D-09 Conv= 1.00D-06 + Dominant configurations: + *********************** + Spin Case I J A B Value + AA 1 3 0.105306D+00 + ABAB 1 1 2 2 -0.695272D+00 + ABAB 1 1 2 4 -0.145987D+00 + ABAB 1 1 4 2 -0.145987D+00 + Largest amplitude= 6.95D-01 + + Z-AMPLITUDE ITERATIONS + + + ====================================== + + EOM-CCSD + + ====================================== + + Processing Closed Shell Singlets + + ***************************************************** + Starting Irrep 1 + Dimension of the space: + Singles AA= 69, Singles BB= 69, Doubles AA= 0, + Doubles AB= 4761, Doubles BB= 0, Total= 4830 + EnOnly = T DoTwo = F, DoSame = F, DoRgt = T, DoLft = F, DoTrip = F, + MSek = 10, InMSek = 10, MConv = 10, MaxMI = 200, Conv = 1.00D-05 + + Right Eigenvector. + + Vector Nr. 1 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 2 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 3 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 4 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 5 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 6 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 7 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 8 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 9 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 10 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 10, NOld= 0, NNew= 10 + Right eigenvalues (eV) at iteration 1 + Root 1 = 9.590240229874 + Root 2 = 15.299582452038 + Root 3 = 16.344028473895 + Root 4 = 18.372224758158 + Root 5 = 19.121728119837 + Root 6 = 19.121728119837 + Root 7 = 21.156970683270 + Root 8 = 21.156970683270 + Root 9 = 26.114556877958 + Root 10 = 36.158576715810 + Right complex eigenvalues found among the MSek states: 4 + Norms of the Right Residuals + Root I= 1 Norm= 4.45D-01 Max= 1.06D-01 + Root I= 2 Norm= 4.03D-01 Max= 1.34D-01 + Root I= 3 Norm= 4.68D-01 Max= 1.30D-01 + Root I= 4 Norm= 3.68D-01 Max= 1.34D-01 + Root I= 5 Norm= 3.68D-01 Max= 1.63D-01 + Root I= 6 Norm= 3.68D-01 Max= 1.49D-01 + Root I= 7 Norm= 3.62D-01 Max= 1.56D-01 + Root I= 8 Norm= 3.62D-01 Max= 1.55D-01 + Root I= 9 Norm= 3.87D-01 Max= 1.47D-01 + Root I= 10 Norm= 5.54D-01 Max= 1.71D-01 + Root I= 11 Norm= 8.66D-01 Max= 7.12D-01 + Root I= 12 Norm= 8.66D-01 Max= 6.85D-01 + Root I= 13 Norm= 8.58D-01 Max= 5.83D-01 + Root I= 14 Norm= 8.58D-01 Max= 5.58D-01 + New vectors created: 14 + + Right Eigenvector. + + Vector Nr. 11 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 12 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 13 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 14 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 15 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 16 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 17 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 18 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 19 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 20 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 21 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 22 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 23 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 24 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 24, NOld= 10, NNew= 14 + Right eigenvalues (eV) at iteration 2 + Root 1 = 8.117788054733 + Root 2 = 9.178048425253 + Root 3 = 13.423810951907 + Root 4 = 15.475091228642 + Root 5 = 16.592442031462 + Root 6 = 16.592442031462 + Root 7 = 16.622351057951 + Root 8 = 16.622351057951 + Root 9 = 17.524408149394 + Root 10 = 18.452149002403 + Right complex eigenvalues found among the MSek states: 4 + Norms of the Right Residuals + Root I= 1 Norm= 1.61D-01 Max= 3.31D-02 + Root I= 2 Norm= 1.49D-01 Max= 6.02D-02 + Root I= 3 Norm= 2.39D-01 Max= 6.21D-02 + Root I= 4 Norm= 3.79D-01 Max= 1.12D-01 + Root I= 5 Norm= 1.09D-01 Max= 4.82D-02 + Root I= 6 Norm= 1.09D-01 Max= 5.00D-02 + Root I= 7 Norm= 1.04D-01 Max= 5.55D-02 + Root I= 8 Norm= 1.04D-01 Max= 5.36D-02 + Root I= 9 Norm= 1.99D-01 Max= 4.07D-02 + Root I= 10 Norm= 2.12D-01 Max= 4.63D-02 + Root I= 11 Norm= 6.40D-01 Max= 3.63D-01 + Root I= 12 Norm= 6.40D-01 Max= 3.58D-01 + Root I= 13 Norm= 6.45D-01 Max= 4.43D-01 + Root I= 14 Norm= 6.45D-01 Max= 4.79D-01 + New vectors created: 14 + + Right Eigenvector. + + Vector Nr. 25 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 26 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 27 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 28 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 29 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 30 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 31 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 32 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 33 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 34 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 35 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 36 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 37 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 38 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 38, NOld= 24, NNew= 14 + Right eigenvalues (eV) at iteration 3 + Root 1 = 8.024655103457 + Root 2 = 8.358420446926 + Root 3 = 12.935484046673 + Root 4 = 13.409486118056 + Root 5 = 16.324185327065 + Root 6 = 16.324185327065 + Root 7 = 16.408501638121 + Root 8 = 16.408501638121 + Root 9 = 17.318067823521 + Root 10 = 17.837814142606 + Right complex eigenvalues found among the MSek states: 4 + Norms of the Right Residuals + Root I= 1 Norm= 3.10D-02 Max= 5.46D-03 + Root I= 2 Norm= 6.25D-02 Max= 1.16D-02 + Root I= 3 Norm= 6.63D-02 Max= 1.25D-02 + Root I= 4 Norm= 1.92D-01 Max= 3.12D-02 + Root I= 5 Norm= 2.97D-02 Max= 9.20D-03 + Root I= 6 Norm= 2.97D-02 Max= 8.26D-03 + Root I= 7 Norm= 2.87D-02 Max= 9.01D-03 + Root I= 8 Norm= 2.87D-02 Max= 8.73D-03 + Root I= 9 Norm= 4.98D-02 Max= 8.27D-03 + Root I= 10 Norm= 7.12D-02 Max= 1.51D-02 + Root I= 11 Norm= 6.36D-01 Max= 3.16D-01 + Root I= 12 Norm= 6.36D-01 Max= 3.62D-01 + Root I= 13 Norm= 6.24D-01 Max= 3.98D-01 + Root I= 14 Norm= 6.24D-01 Max= 3.51D-01 + New vectors created: 14 + + Right Eigenvector. + + Vector Nr. 39 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 40 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 41 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 42 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 43 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 44 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 45 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 46 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 47 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 48 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 49 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 50 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 51 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 52 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 52, NOld= 38, NNew= 14 + Right eigenvalues (eV) at iteration 4 + Root 1 = 8.023748574795 + Root 2 = 8.305032089200 + Root 3 = 12.914440945087 + Root 4 = 13.184463650906 + Root 5 = 16.303915843023 + Root 6 = 16.303915843023 + Root 7 = 16.392567294403 + Root 8 = 16.392567294403 + Root 9 = 17.311557734556 + Root 10 = 17.771624913898 + Right complex eigenvalues found among the MSek states: 4 + Norms of the Right Residuals + Root I= 1 Norm= 4.27D-03 Max= 7.86D-04 + Root I= 2 Norm= 1.43D-02 Max= 2.90D-03 + Root I= 3 Norm= 1.48D-02 Max= 3.03D-03 + Root I= 4 Norm= 4.34D-02 Max= 9.28D-03 + Root I= 5 Norm= 6.40D-03 Max= 1.86D-03 + Root I= 6 Norm= 6.40D-03 Max= 1.48D-03 + Root I= 7 Norm= 7.20D-03 Max= 1.72D-03 + Root I= 8 Norm= 7.20D-03 Max= 1.70D-03 + Root I= 9 Norm= 1.00D-02 Max= 2.50D-03 + Root I= 10 Norm= 3.02D-02 Max= 4.54D-03 + Root I= 11 Norm= 6.37D-01 Max= 3.38D-01 + Root I= 12 Norm= 6.37D-01 Max= 3.16D-01 + Root I= 13 Norm= 6.93D-01 Max= 4.00D-01 + Root I= 14 Norm= 6.93D-01 Max= 4.95D-01 + New vectors created: 14 + + Right Eigenvector. + + Vector Nr. 53 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 54 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 55 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 56 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 57 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 58 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 59 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 60 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 61 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 62 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 63 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 64 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 65 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 66 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 66, NOld= 52, NNew= 14 + Right eigenvalues (eV) at iteration 5 + Root 1 = 8.023923369413 + Root 2 = 8.297114068770 + Root 3 = 12.909794661132 + Root 4 = 13.152051654788 + Root 5 = 16.300491083437 + Root 6 = 16.300491083437 + Root 7 = 16.388373812088 + Root 8 = 16.388373812088 + Root 9 = 17.308887244880 + Root 10 = 17.763011428576 + Right complex eigenvalues found among the MSek states: 4 + Norms of the Right Residuals + Root I= 1 Norm= 5.92D-04 Max= 8.00D-05 + Root I= 2 Norm= 3.36D-03 Max= 8.86D-04 + Root I= 3 Norm= 2.14D-03 Max= 4.70D-04 + Root I= 4 Norm= 1.13D-02 Max= 3.07D-03 + Root I= 5 Norm= 1.30D-03 Max= 2.69D-04 + Root I= 6 Norm= 1.30D-03 Max= 2.73D-04 + Root I= 7 Norm= 1.11D-03 Max= 2.87D-04 + Root I= 8 Norm= 1.11D-03 Max= 3.16D-04 + Root I= 9 Norm= 2.99D-03 Max= 8.91D-04 + Root I= 10 Norm= 5.34D-03 Max= 1.11D-03 + Root I= 11 Norm= 7.22D-01 Max= 4.00D-01 + Root I= 12 Norm= 7.22D-01 Max= 3.81D-01 + Root I= 13 Norm= 6.27D-01 Max= 3.55D-01 + Root I= 14 Norm= 6.27D-01 Max= 3.73D-01 + New vectors created: 14 + + Right Eigenvector. + + Vector Nr. 67 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 68 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 69 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 70 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 71 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 72 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 73 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 74 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 75 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 76 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 77 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 78 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 79 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 80 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 80, NOld= 66, NNew= 14 + Right eigenvalues (eV) at iteration 6 + Root 1 = 8.023911928829 + Root 2 = 8.295578630730 + Root 3 = 12.909407666137 + Root 4 = 13.145792327769 + Root 5 = 16.300309808220 + Root 6 = 16.300309808220 + Root 7 = 16.388097822764 + Root 8 = 16.388097822764 + Root 9 = 17.307757679921 + Root 10 = 17.763962840250 + Right complex eigenvalues found among the MSek states: 4 + Norms of the Right Residuals + Root I= 1 Norm= 6.42D-05 Max= 9.78D-06 + Root I= 2 Norm= 4.26D-04 Max= 9.98D-05 + Root I= 3 Norm= 3.03D-04 Max= 5.26D-05 + Root I= 4 Norm= 1.47D-03 Max= 3.83D-04 + Root I= 5 Norm= 1.44D-04 Max= 2.85D-05 + Root I= 6 Norm= 1.44D-04 Max= 2.62D-05 + Root I= 7 Norm= 1.38D-04 Max= 2.14D-05 + Root I= 8 Norm= 1.38D-04 Max= 2.16D-05 + Root I= 9 Norm= 5.66D-04 Max= 1.54D-04 + Root I= 10 Norm= 9.47D-04 Max= 1.98D-04 + Root I= 11 Norm= 6.20D-01 Max= 3.59D-01 + Root I= 12 Norm= 6.20D-01 Max= 3.63D-01 + Root I= 13 Norm= 6.52D-01 Max= 3.68D-01 + Root I= 14 Norm= 6.52D-01 Max= 4.40D-01 + New vectors created: 14 + + Right Eigenvector. + + Vector Nr. 81 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 82 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 83 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 84 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 85 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 86 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 87 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 88 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 89 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 90 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 91 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 92 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 93 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 94 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 94, NOld= 80, NNew= 14 + Right eigenvalues (eV) at iteration 7 + Root 1 = 8.023910758560 + Root 2 = 8.295561916135 + Root 3 = 12.909373027085 + Root 4 = 13.145468668730 + Root 5 = 16.300353845663 + Root 6 = 16.300353845663 + Root 7 = 16.388121095055 + Root 8 = 16.388121095055 + Root 9 = 17.307627772195 + Root 10 = 17.764061966437 + Right complex eigenvalues found among the MSek states: 2 + Norms of the Right Residuals + Root I= 1 Norm= 5.98D-06 Max= 8.17D-07 + Root I= 2 Norm= 4.05D-05 Max= 8.22D-06 + Root I= 3 Norm= 3.28D-05 Max= 5.68D-06 + Root I= 4 Norm= 1.78D-04 Max= 3.92D-05 + Root I= 5 Norm= 1.74D-05 Max= 4.66D-06 + Root I= 6 Norm= 1.74D-05 Max= 4.25D-06 + Root I= 7 Norm= 1.35D-05 Max= 2.93D-06 + Root I= 8 Norm= 1.36D-05 Max= 2.73D-06 + Root I= 9 Norm= 8.22D-05 Max= 1.77D-05 + Root I= 10 Norm= 1.16D-04 Max= 2.07D-05 + Root I= 11 Norm= 6.64D-01 Max= 3.88D-01 + Root I= 12 Norm= 6.64D-01 Max= 3.53D-01 + New vectors created: 11 + + Right Eigenvector. + + Vector Nr. 95 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 96 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 97 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 98 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 99 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 100 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 101 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 102 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 103 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 104 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 105 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 105, NOld= 94, NNew= 11 + Right eigenvalues (eV) at iteration 8 + Root 1 = 8.023910666542 + Root 2 = 8.295564921172 + Root 3 = 12.909371405005 + Root 4 = 13.145439526548 + Root 5 = 16.300354139189 + Root 6 = 16.300354139189 + Root 7 = 16.388122562568 + Root 8 = 16.388122562568 + Root 9 = 17.307629501452 + Root 10 = 17.764057518585 + Norms of the Right Residuals + Root I= 1 Norm= 5.01D-06 Max= 6.47D-07 + Root I= 2 Norm= 7.03D-06 Max= 1.19D-06 + Root I= 3 Norm= 3.73D-06 Max= 8.09D-07 + Root I= 4 Norm= 3.66D-05 Max= 6.47D-06 + Root I= 5 Norm= 2.73D-06 Max= 3.48D-07 + Root I= 6 Norm= 2.72D-06 Max= 3.72D-07 + Root I= 7 Norm= 1.90D-06 Max= 3.67D-07 + Root I= 8 Norm= 1.65D-06 Max= 3.32D-07 + Root I= 9 Norm= 1.56D-05 Max= 2.40D-06 + Root I= 10 Norm= 1.58D-05 Max= 2.52D-06 + New vectors created: 8 + + Right Eigenvector. + + Vector Nr. 106 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 107 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 108 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 109 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 110 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 111 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 112 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 113 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 113, NOld= 105, NNew= 8 + Right eigenvalues (eV) at iteration 9 + Root 1 = 8.023910680832 + Root 2 = 8.295564935189 + Root 3 = 12.909371436209 + Root 4 = 13.145434846749 + Root 5 = 16.300353783656 + Root 6 = 16.300353785649 + Root 7 = 16.388122778848 + Root 8 = 16.388122780089 + Root 9 = 17.307630520832 + Root 10 = 17.764057596536 + Norms of the Right Residuals + Root I= 1 Norm= 5.02D-06 Max= 6.78D-07 + Root I= 2 Norm= 7.85D-07 Max= 1.40D-07 + Root I= 3 Norm= 1.78D-06 Max= 3.21D-07 + Root I= 4 Norm= 5.07D-06 Max= 1.10D-06 + Root I= 5 Norm= 3.36D-07 Max= 5.09D-08 + Root I= 6 Norm= 3.58D-07 Max= 5.20D-08 + Root I= 7 Norm= 3.50D-07 Max= 4.45D-08 + Root I= 8 Norm= 3.17D-07 Max= 4.81D-08 + Root I= 9 Norm= 2.52D-06 Max= 3.87D-07 + Root I= 10 Norm= 1.83D-06 Max= 2.55D-07 + New vectors created: 5 + + Right Eigenvector. + + Vector Nr. 114 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 115 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 116 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 117 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 118 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 118, NOld= 113, NNew= 5 + Right eigenvalues (eV) at iteration 10 + Root 1 = 8.023910680832 + Root 2 = 8.295564825265 + Root 3 = 12.909371436208 + Root 4 = 13.145434600914 + Root 5 = 16.300353791768 + Root 6 = 16.300353792686 + Root 7 = 16.388122777838 + Root 8 = 16.388122777838 + Root 9 = 17.307630250655 + Root 10 = 17.764057596536 + Norms of the Right Residuals + Root I= 1 Norm= 5.02D-06 Max= 6.78D-07 + Root I= 2 Norm= 4.28D-07 Max= 1.25D-07 + Root I= 3 Norm= 1.78D-06 Max= 3.21D-07 + Root I= 4 Norm= 9.46D-07 Max= 2.61D-07 + Root I= 5 Norm= 1.47D-07 Max= 2.85D-08 + Root I= 6 Norm= 1.57D-07 Max= 2.94D-08 + Root I= 7 Norm= 1.45D-07 Max= 2.42D-08 + Root I= 8 Norm= 2.48D-07 Max= 3.67D-08 + Root I= 9 Norm= 1.35D-06 Max= 3.47D-07 + Root I= 10 Norm= 1.83D-06 Max= 2.55D-07 + New vectors created: 4 + + Right Eigenvector. + + Vector Nr. 119 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 120 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 121 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 122 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 122, NOld= 118, NNew= 4 + Right eigenvalues (eV) at iteration 11 + Root 1 = 8.023910680832 + Root 2 = 8.295564825265 + Root 3 = 12.909371436209 + Root 4 = 13.145434600914 + Root 5 = 16.300353784674 + Root 6 = 16.300353785824 + Root 7 = 16.388122775871 + Root 8 = 16.388122775871 + Root 9 = 17.307630250655 + Root 10 = 17.764057596536 + Norms of the Right Residuals + Root I= 1 Norm= 5.02D-06 Max= 6.78D-07 + Root I= 2 Norm= 4.28D-07 Max= 1.25D-07 + Root I= 3 Norm= 1.78D-06 Max= 3.21D-07 + Root I= 4 Norm= 9.46D-07 Max= 2.61D-07 + Root I= 5 Norm= 1.50D-07 Max= 1.88D-08 + Root I= 6 Norm= 1.63D-07 Max= 3.24D-08 + Root I= 7 Norm= 1.41D-07 Max= 2.73D-08 + Root I= 8 Norm= 1.42D-07 Max= 2.26D-08 + Root I= 9 Norm= 1.35D-06 Max= 3.47D-07 + Root I= 10 Norm= 1.83D-06 Max= 2.55D-07 + New vectors created: 3 + + Right Eigenvector. + + Vector Nr. 123 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 124 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 125 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 125, NOld= 122, NNew= 3 + Right eigenvalues (eV) at iteration 12 + Root 1 = 8.023910680832 + Root 2 = 8.295564825265 + Root 3 = 12.909371436208 + Root 4 = 13.145434600914 + Root 5 = 16.300353785232 + Root 6 = 16.300353786055 + Root 7 = 16.388122775673 + Root 8 = 16.388122775673 + Root 9 = 17.307630250655 + Root 10 = 17.764057596536 + Norms of the Right Residuals + Root I= 1 Norm= 5.02D-06 Max= 6.78D-07 + Root I= 2 Norm= 4.28D-07 Max= 1.25D-07 + Root I= 3 Norm= 1.78D-06 Max= 3.21D-07 + Root I= 4 Norm= 9.46D-07 Max= 2.61D-07 + Root I= 5 Norm= 1.56D-07 Max= 2.07D-08 + Root I= 6 Norm= 1.61D-07 Max= 3.02D-08 + Root I= 7 Norm= 1.43D-07 Max= 2.30D-08 + Root I= 8 Norm= 1.30D-07 Max= 2.08D-08 + Root I= 9 Norm= 1.35D-06 Max= 3.47D-07 + Root I= 10 Norm= 1.83D-06 Max= 2.55D-07 + New vectors created: 2 + + Right Eigenvector. + + Vector Nr. 126 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 127 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 127, NOld= 125, NNew= 2 + Right eigenvalues (eV) at iteration 13 + Root 1 = 8.023910680832 + Root 2 = 8.295564825265 + Root 3 = 12.909371436208 + Root 4 = 13.145434600914 + Root 5 = 16.300353785773 + Root 6 = 16.300353785773 + Root 7 = 16.388122775673 + Root 8 = 16.388122775673 + Root 9 = 17.307630250655 + Root 10 = 17.764057596536 + Norms of the Right Residuals + Root I= 1 Norm= 5.02D-06 Max= 6.78D-07 + Root I= 2 Norm= 4.28D-07 Max= 1.25D-07 + Root I= 3 Norm= 1.78D-06 Max= 3.21D-07 + Root I= 4 Norm= 9.46D-07 Max= 2.61D-07 + Root I= 5 Norm= 1.31D-07 Max= 1.93D-08 + Root I= 6 Norm= 1.39D-07 Max= 2.16D-08 + Root I= 7 Norm= 2.34D-07 Max= 3.25D-08 + Root I= 8 Norm= 2.25D-07 Max= 3.65D-08 + Root I= 9 Norm= 1.35D-06 Max= 3.47D-07 + Root I= 10 Norm= 1.83D-06 Max= 2.55D-07 + New vectors created: 2 + + Right Eigenvector. + + Vector Nr. 128 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 129 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 129, NOld= 127, NNew= 2 + Right eigenvalues (eV) at iteration 14 + Root 1 = 8.023910680832 + Root 2 = 8.295564825265 + Root 3 = 12.909371436208 + Root 4 = 13.145434600914 + Root 5 = 16.300353785773 + Root 6 = 16.300353785773 + Root 7 = 16.388122775476 + Root 8 = 16.388122775788 + Root 9 = 17.307630250655 + Root 10 = 17.764057596536 + Norms of the Right Residuals + Root I= 1 Norm= 5.02D-06 Max= 6.78D-07 + Root I= 2 Norm= 4.28D-07 Max= 1.25D-07 + Root I= 3 Norm= 1.78D-06 Max= 3.21D-07 + Root I= 4 Norm= 9.46D-07 Max= 2.61D-07 + Root I= 5 Norm= 1.26D-07 Max= 1.89D-08 + Root I= 6 Norm= 1.72D-07 Max= 3.42D-08 + Root I= 7 Norm= 1.67D-07 Max= 2.69D-08 + Root I= 8 Norm= 1.87D-07 Max= 3.43D-08 + Root I= 9 Norm= 1.35D-06 Max= 3.47D-07 + Root I= 10 Norm= 1.83D-06 Max= 2.55D-07 + New vectors created: 3 + + Right Eigenvector. + + Vector Nr. 130 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 131 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 132 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 132, NOld= 129, NNew= 3 + Right eigenvalues (eV) at iteration 15 + Root 1 = 8.023910680832 + Root 2 = 8.295564825265 + Root 3 = 12.909371436208 + Root 4 = 13.145434600914 + Root 5 = 16.300353785586 + Root 6 = 16.300353785949 + Root 7 = 16.388122775509 + Root 8 = 16.388122775509 + Root 9 = 17.307630250655 + Root 10 = 17.764057596536 + Norms of the Right Residuals + Root I= 1 Norm= 5.02D-06 Max= 6.78D-07 + Root I= 2 Norm= 4.28D-07 Max= 1.25D-07 + Root I= 3 Norm= 1.78D-06 Max= 3.21D-07 + Root I= 4 Norm= 9.46D-07 Max= 2.61D-07 + Root I= 5 Norm= 1.94D-07 Max= 2.63D-08 + Root I= 6 Norm= 1.90D-07 Max= 2.96D-08 + Root I= 7 Norm= 1.55D-07 Max= 2.42D-08 + Root I= 8 Norm= 1.78D-07 Max= 2.79D-08 + Root I= 9 Norm= 1.35D-06 Max= 3.47D-07 + Root I= 10 Norm= 1.83D-06 Max= 2.55D-07 + New vectors created: 3 + + Right Eigenvector. + + Vector Nr. 133 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 134 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 135 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 135, NOld= 132, NNew= 3 + Right eigenvalues (eV) at iteration 16 + Root 1 = 8.023910680832 + Root 2 = 8.295564825265 + Root 3 = 12.909371436209 + Root 4 = 13.145434600914 + Root 5 = 16.300353785605 + Root 6 = 16.300353785867 + Root 7 = 16.388122775491 + Root 8 = 16.388122775491 + Root 9 = 17.307630250655 + Root 10 = 17.764057596536 + Norms of the Right Residuals + Root I= 1 Norm= 5.02D-06 Max= 6.78D-07 + Root I= 2 Norm= 4.28D-07 Max= 1.25D-07 + Root I= 3 Norm= 1.78D-06 Max= 3.21D-07 + Root I= 4 Norm= 9.46D-07 Max= 2.61D-07 + Root I= 5 Norm= 1.84D-07 Max= 2.76D-08 + Root I= 6 Norm= 1.84D-07 Max= 3.25D-08 + Root I= 7 Norm= 9.52D-08 Max= 1.56D-08 + Root I= 8 Norm= 1.02D-07 Max= 1.35D-08 + Root I= 9 Norm= 1.35D-06 Max= 3.47D-07 + Root I= 10 Norm= 1.83D-06 Max= 2.55D-07 + New vectors created: 2 + + Right Eigenvector. + + Vector Nr. 136 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 137 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 137, NOld= 135, NNew= 2 + Right eigenvalues (eV) at iteration 17 + Root 1 = 8.023910680832 + Root 2 = 8.295564825265 + Root 3 = 12.909371436208 + Root 4 = 13.145434600914 + Root 5 = 16.300353785457 + Root 6 = 16.300353785457 + Root 7 = 16.388122775491 + Root 8 = 16.388122775491 + Root 9 = 17.307630250655 + Root 10 = 17.764057596536 + Norms of the Right Residuals + Root I= 1 Norm= 5.02D-06 Max= 6.78D-07 + Root I= 2 Norm= 4.28D-07 Max= 1.25D-07 + Root I= 3 Norm= 1.78D-06 Max= 3.21D-07 + Root I= 4 Norm= 9.46D-07 Max= 2.61D-07 + Root I= 5 Norm= 8.92D-08 Max= 1.56D-08 + Root I= 6 Norm= 1.13D-07 Max= 1.76D-08 + Root I= 7 Norm= 1.08D-07 Max= 1.78D-08 + Root I= 8 Norm= 1.03D-07 Max= 1.35D-08 + Root I= 9 Norm= 1.35D-06 Max= 3.47D-07 + Root I= 10 Norm= 1.83D-06 Max= 2.55D-07 + New vectors created: 0 + Final Eigenvalues for Irrep 1: + Root Hartree eV nm + 1 0.294873304569 8.023910680832 154.518404396224 + 2 0.304856411118 8.295564825265 149.458403560887 + 3 0.474410691584 12.909371436208 96.042001854751 + 4 0.483085853638 13.145434600914 94.317298214985 + 5 0.599027005353 16.300353785457 76.062267834099 + 6 0.599027005353 16.300353785457 76.062267834099 + 7 0.602252456528 16.388122775491 75.654905226498 + 8 0.602252456528 16.388122775491 75.654905226498 + 9 0.636043735938 17.307630250655 71.635565208189 + 10 0.652817132992 17.764057596536 69.794970472386 + + ============================================== + + EOM-CCSD transition properties + + ============================================== + + Excitation energies and oscillator strengths: + + ---------------------------------------------- + Excited State 1: Singlet-A 8.0239 eV 154.52 nm f=? + Right Eigenvector + Alpha Singles Amplitudes + I SymI A SymA Value + 1 1 2 1 -0.661046 + Beta Singles Amplitudes + I SymI A SymA Value + 1 1 2 1 -0.661046 + Alpha-Beta Doubles Amplitudes + I SymI J SymJ A SymA B SymB Value + 1 1 1 1 2 1 3 1 0.148439 + 1 1 1 1 2 1 5 1 0.168718 + 1 1 1 1 3 1 2 1 0.148439 + 1 1 1 1 5 1 2 1 0.168718 + + ---------------------------------------------- + Excited State 2: Singlet-A 8.2956 eV 149.46 nm f=? + Right Eigenvector + Alpha Singles Amplitudes + I SymI A SymA Value + 1 1 3 1 -0.181625 + 1 1 5 1 -0.130913 + Beta Singles Amplitudes + I SymI A SymA Value + 1 1 3 1 -0.181625 + 1 1 5 1 -0.130913 + Alpha-Beta Doubles Amplitudes + I SymI J SymJ A SymA B SymB Value + 1 1 1 1 2 1 2 1 0.930328 + 1 1 1 1 2 1 4 1 0.101908 + 1 1 1 1 4 1 2 1 0.101908 + + ---------------------------------------------- + Excited State 3: Singlet-A 12.9094 eV 96.04 nm f=? + Right Eigenvector + Alpha Singles Amplitudes + I SymI A SymA Value + 1 1 4 1 0.532446 + Beta Singles Amplitudes + I SymI A SymA Value + 1 1 4 1 0.532446 + Alpha-Beta Doubles Amplitudes + I SymI J SymJ A SymA B SymB Value + 1 1 1 1 2 1 3 1 -0.443328 + 1 1 1 1 3 1 2 1 -0.443328 + + ---------------------------------------------- + Excited State 4: Singlet-A 13.1454 eV 94.32 nm f=? + Right Eigenvector + Alpha Singles Amplitudes + I SymI A SymA Value + 1 1 3 1 -0.532943 + Beta Singles Amplitudes + I SymI A SymA Value + 1 1 3 1 -0.532943 + Alpha-Beta Doubles Amplitudes + I SymI J SymJ A SymA B SymB Value + 1 1 1 1 2 1 2 1 -0.260292 + 1 1 1 1 2 1 4 1 0.391464 + 1 1 1 1 4 1 2 1 0.391464 + 1 1 1 1 4 1 4 1 0.184414 + + ---------------------------------------------- + Excited State 5: Singlet-A 16.3004 eV 76.06 nm f=? + Right Eigenvector + Alpha Singles Amplitudes + I SymI A SymA Value + 1 1 8 1 -0.408028 + 1 1 9 1 0.232499 + Beta Singles Amplitudes + I SymI A SymA Value + 1 1 8 1 -0.408028 + 1 1 9 1 0.232499 + Alpha-Beta Doubles Amplitudes + I SymI J SymJ A SymA B SymB Value + 1 1 1 1 2 1 6 1 -0.467174 + 1 1 1 1 2 1 7 1 0.222408 + 1 1 1 1 6 1 2 1 -0.467174 + 1 1 1 1 7 1 2 1 0.222408 + + ---------------------------------------------- + Excited State 6: Singlet-A 16.3004 eV 76.06 nm f=? + Right Eigenvector + Alpha Singles Amplitudes + I SymI A SymA Value + 1 1 8 1 0.161094 + 1 1 9 1 0.441125 + Beta Singles Amplitudes + I SymI A SymA Value + 1 1 8 1 0.161094 + 1 1 9 1 0.441125 + Alpha-Beta Doubles Amplitudes + I SymI J SymJ A SymA B SymB Value + 1 1 1 1 2 1 6 1 -0.297302 + 1 1 1 1 2 1 7 1 -0.423472 + 1 1 1 1 6 1 2 1 -0.297302 + 1 1 1 1 7 1 2 1 -0.423472 + + ---------------------------------------------- + Excited State 7: Singlet-A 16.3881 eV 75.65 nm f=? + Right Eigenvector + Alpha Singles Amplitudes + I SymI A SymA Value + 1 1 6 1 0.534968 + 1 1 7 1 0.257619 + Beta Singles Amplitudes + I SymI A SymA Value + 1 1 6 1 0.534968 + 1 1 7 1 0.257619 + Alpha-Beta Doubles Amplitudes + I SymI J SymJ A SymA B SymB Value + 1 1 1 1 2 1 9 1 -0.367994 + 1 1 1 1 9 1 2 1 -0.367994 + + ---------------------------------------------- + Excited State 8: Singlet-A 16.3881 eV 75.65 nm f=? + Right Eigenvector + Alpha Singles Amplitudes + I SymI A SymA Value + 1 1 6 1 0.137889 + 1 1 7 1 0.577534 + Beta Singles Amplitudes + I SymI A SymA Value + 1 1 6 1 0.137889 + 1 1 7 1 0.577534 + Alpha-Beta Doubles Amplitudes + I SymI J SymJ A SymA B SymB Value + 1 1 1 1 2 1 8 1 -0.247980 + 1 1 1 1 2 1 9 1 -0.278283 + 1 1 1 1 8 1 2 1 -0.247980 + 1 1 1 1 9 1 2 1 -0.278283 + + ---------------------------------------------- + Excited State 9: Singlet-A 17.3076 eV 71.64 nm f=? + Right Eigenvector + Alpha Singles Amplitudes + I SymI A SymA Value + 1 1 5 1 -0.645020 + Beta Singles Amplitudes + I SymI A SymA Value + 1 1 5 1 -0.645020 + Alpha-Beta Doubles Amplitudes + I SymI J SymJ A SymA B SymB Value + 1 1 1 1 2 1 2 1 -0.219207 + 1 1 1 1 2 1 10 1 0.225666 + 1 1 1 1 10 1 2 1 0.225666 + + ---------------------------------------------- + Excited State 10: Singlet-A 17.7641 eV 69.79 nm f=? + Right Eigenvector + Alpha Singles Amplitudes + I SymI A SymA Value + 1 1 2 1 0.103727 + 1 1 4 1 -0.153147 + 1 1 10 1 -0.281631 + Beta Singles Amplitudes + I SymI A SymA Value + 1 1 2 1 0.103727 + 1 1 4 1 -0.153147 + 1 1 10 1 -0.281631 + Alpha-Beta Doubles Amplitudes + I SymI J SymJ A SymA B SymB Value + 1 1 1 1 2 1 5 1 0.598456 + 1 1 1 1 4 1 5 1 0.127841 + 1 1 1 1 5 1 2 1 0.598456 + 1 1 1 1 5 1 4 1 0.127841 + Total Energy, E(EOM-CCSD) = -0.352477561521 + SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=2 NState= 10 LETran= 350. + Discarding MO integrals. + Leave Link 913 at Fri Dec 4 12:57:50 2020, MaxMem= 33554432 cpu: 8.8 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l108.exe) + Variable Step Value + -------- ---- ----------- + 1 41 4.818802 + Leave Link 108 at Fri Dec 4 12:57:50 2020, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe) + --------------------------------------------------------------------------------------------------- + Z-MATRIX (ANGSTROMS AND DEGREES) + CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J + --------------------------------------------------------------------------------------------------- + 1 1 H + 2 2 H 1 2.550000( 1) + --------------------------------------------------------------------------------------------------- + Z-Matrix orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 0.000000 0.000000 2.550000 + --------------------------------------------------------------------- + Symmetry turned off by external request. + Stoichiometry H2 + Framework group D*H[C*(H.H)] + Deg. of freedom 1 + Full point group D*H NOp 8 + Rotational constants (GHZ): 0.0000000 154.2345560 154.2345560 + Leave Link 202 at Fri Dec 4 12:57:51 2020, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) + Standard basis: CC-pVQZ (6D, 10F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + 70 basis functions, 74 primitive gaussians, 70 cartesian basis functions + 1 alpha electrons 1 beta electrons + nuclear repulsion energy 0.2075204740 Hartrees. + IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 + IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 + NAtoms= 2 NActive= 2 NUniq= 2 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 1 integral format. + Two-electron integral symmetry is turned off. + Leave Link 301 at Fri Dec 4 12:57:51 2020, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + NBasis= 70 RedAO= T EigKep= 1.72D-03 NBF= 70 + NBsUse= 70 1.00D-06 EigRej= -1.00D+00 NBFU= 70 + Leave Link 302 at Fri Dec 4 12:57:51 2020, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l308.exe) + Leave Link 308 at Fri Dec 4 12:57:51 2020, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Fri Dec 4 12:57:51 2020, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) + Initial guess from the checkpoint file: "./Gau-33080.chk" + B after Tr= 0.000000 0.000000 0.047243 + Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. + Guess basis will be translated and rotated to current coordinates. + JPrj=2 DoOrth=T DoCkMO=T. + Generating alternative initial guess. + ExpMin= 8.99D-02 ExpMax= 8.26D+01 ExpMxC= 8.26D+01 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 + Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Harris En=-0.970786405053532 + Leave Link 401 at Fri Dec 4 12:57:51 2020, MaxMem= 33554432 cpu: 0.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe) + Closed shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + Two-electron integral symmetry not used. + Keep R1 ints in memory in canonical form, NReq=5071737. + IVT= 34094 IEndB= 34094 NGot= 33554432 MDV= 30431484 + LenX= 30431484 LenY= 30426143 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 2485 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + + Cycle 1 Pass 1 IDiag 1: + E=-0.866536739930487 + DIIS: error= 7.22D-04 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin=-0.866536739930487 IErMin= 1 ErrMin= 7.22D-04 + ErrMax= 7.22D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.44D-06 BMatP= 3.44D-06 + IDIUse=3 WtCom= 9.93D-01 WtEn= 7.22D-03 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 1.435 Goal= None Shift= 0.000 + RMSDP=5.37D-05 MaxDP=1.29D-03 OVMax= 2.07D-03 + + Cycle 2 Pass 1 IDiag 1: + E=-0.866544543726017 Delta-E= -0.000007803796 Rises=F Damp=F + DIIS: error= 1.07D-04 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin=-0.866544543726017 IErMin= 2 ErrMin= 1.07D-04 + ErrMax= 1.07D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.07D-07 BMatP= 3.44D-06 + IDIUse=3 WtCom= 9.99D-01 WtEn= 1.07D-03 + Coeff-Com: -0.168D+00 0.117D+01 + Coeff-En: 0.000D+00 0.100D+01 + Coeff: -0.168D+00 0.117D+01 + Gap= 0.257 Goal= None Shift= 0.000 + RMSDP=1.77D-05 MaxDP=4.03D-04 DE=-7.80D-06 OVMax= 5.52D-04 + + Cycle 3 Pass 1 IDiag 1: + E=-0.866544926467091 Delta-E= -0.000000382741 Rises=F Damp=F + DIIS: error= 1.09D-05 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin=-0.866544926467091 IErMin= 3 ErrMin= 1.09D-05 + ErrMax= 1.09D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.57D-09 BMatP= 1.07D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.279D-01-0.246D+00 0.122D+01 + Coeff: 0.279D-01-0.246D+00 0.122D+01 + Gap= 0.257 Goal= None Shift= 0.000 + RMSDP=3.16D-06 MaxDP=6.81D-05 DE=-3.83D-07 OVMax= 7.36D-05 + + Cycle 4 Pass 1 IDiag 1: + E=-0.866544932198441 Delta-E= -0.000000005731 Rises=F Damp=F + DIIS: error= 6.94D-07 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin=-0.866544932198441 IErMin= 4 ErrMin= 6.94D-07 + ErrMax= 6.94D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.56D-12 BMatP= 1.57D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.278D-02 0.274D-01-0.175D+00 0.115D+01 + Coeff: -0.278D-02 0.274D-01-0.175D+00 0.115D+01 + Gap= 0.257 Goal= None Shift= 0.000 + RMSDP=2.20D-07 MaxDP=4.91D-06 DE=-5.73D-09 OVMax= 3.70D-06 + + Cycle 5 Pass 1 IDiag 1: + E=-0.866544932215792 Delta-E= -0.000000000017 Rises=F Damp=F + DIIS: error= 3.04D-08 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin=-0.866544932215792 IErMin= 5 ErrMin= 3.04D-08 + ErrMax= 3.04D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.12D-14 BMatP= 6.56D-12 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.254D-03-0.261D-02 0.174D-01-0.135D+00 0.112D+01 + Coeff: 0.254D-03-0.261D-02 0.174D-01-0.135D+00 0.112D+01 + Gap= 0.257 Goal= None Shift= 0.000 + RMSDP=7.44D-09 MaxDP=1.37D-07 DE=-1.74D-11 OVMax= 1.40D-07 + + SCF Done: E(RHF) = -0.866544932216 A.U. after 5 cycles + NFock= 5 Conv=0.74D-08 -V/T= 2.3272 + KE= 6.529270082873D-01 PE=-2.097514654228D+00 EE= 3.705222397685D-01 + Leave Link 502 at Fri Dec 4 12:57:52 2020, MaxMem= 33554432 cpu: 0.3 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) + Range of M.O.s used for correlation: 1 70 + NBasis= 70 NAE= 1 NBE= 1 NFC= 0 NFV= 0 + NROrb= 70 NOA= 1 NOB= 1 NVA= 69 NVB= 69 + + **** Warning!!: The largest alpha MO coefficient is 0.12421302D+02 + + Leave Link 801 at Fri Dec 4 12:57:52 2020, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l914.exe) + RHF ground state + Change in basis so generating new CIS guesses. + MDV= 33554432 DFT=F DoStab=F Mixed=F DoRPA=F DoScal=F NonHer=F + Keep R1, R2, and R3 ints in memory in canonical form, NReq=11207707. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 2485 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Making orbital integer symmetry assigments: + 40 initial guesses have been made. + Convergence on wavefunction: 0.001000000000000 + Davidson Disk Diagonalization: ConvIn= 1.00D-03 SkipCon=T Conv= 1.00D-03. + Max sub-space: 200 roots to seek: 40 dimension of matrix: 138 + Iteration 1 Dimension 40 NMult 0 NNew 40 + CISAX will form 40 AO SS matrices at one time. + NMat= 40 NSing= 40 JSym2X= 0. + New state 5 was old state 6 + New state 6 was old state 5 + Excitation Energies [eV] at current iteration: + Root 1 : 5.683473527517319 + Root 2 : 11.854598271245470 + Root 3 : 12.508357051193260 + Root 4 : 14.744184469195850 + Root 5 : 15.662507383659700 + Root 6 : 15.662507383659700 + Root 7 : 17.492327426627310 + Root 8 : 17.492327426627330 + Root 9 : 22.238720733384890 + Root 10 : 32.389300253570010 + Root 11 : 34.844715188417550 + Root 12 : 50.132192256422880 + Root 13 : 50.132192256423320 + Root 14 : 51.221891795942080 + Root 15 : 51.835458274134300 + Root 16 : 51.835458274134710 + Root 17 : 52.314967811448530 + Root 18 : 56.029309448406650 + Root 19 : 56.309389519263020 + Root 20 : 56.309389519263040 + Root 21 : 56.744406731348760 + Root 22 : 56.744406731348850 + Root 23 : 56.869000293919030 + Root 24 : 56.869011438812450 + Root 25 : 58.071109930594690 + Root 26 : 58.071109930595190 + Root 27 : 66.518462245537260 + Root 28 : 83.874861390497630 + Root 29 : 84.375613644706310 + Root 30 : 119.708360912661400 + Root 31 : 119.708360912662100 + Root 32 : 120.870606393038000 + Root 33 : 120.870606393042700 + Root 34 : 122.671554035267100 + Root 35 : 123.042590534730600 + Root 36 : 162.938691279180200 + Root 37 : 162.938691279180500 + Root 38 : 162.939111559365500 + Root 39 : 162.939111559365900 + Root 40 : 162.940310823915200 + Iteration 2 Dimension 64 NMult 40 NNew 24 + CISAX will form 24 AO SS matrices at one time. + NMat= 24 NSing= 24 JSym2X= 0. + Root 1 has converged. + Root 2 has converged. + Root 3 has converged. + Root 4 has converged. + New state 5 was old state 6 + Root 5 not converged, maximum delta is 0.002366566824090 + New state 6 was old state 5 + Root 6 not converged, maximum delta is 0.002366566824090 + New state 7 was old state 8 + Root 7 not converged, maximum delta is 0.127211028590650 + New state 8 was old state 7 + Root 8 not converged, maximum delta is 0.127211028590650 + Root 9 has converged. + Root 10 has converged. + Excitation Energies [eV] at current iteration: + Root 1 : 5.683434715109355 Change is -0.000038812407964 + Root 2 : 11.854553850724290 Change is -0.000044420521184 + Root 3 : 12.508301781456670 Change is -0.000055269736591 + Root 4 : 14.744155614758260 Change is -0.000028854437587 + Root 5 : 15.662498016617580 Change is -0.000009367042119 + Root 6 : 15.662498016617600 Change is -0.000009367042098 + Root 7 : 17.492318125160410 Change is -0.000009301466920 + Root 8 : 17.492318125160590 Change is -0.000009301466721 + Root 9 : 22.238708133827510 Change is -0.000012599557381 + Root 10 : 32.389186071900980 Change is -0.000114181669036 + Root 11 : 34.844590613620550 Change is -0.000124574797001 + Root 12 : 50.132132072529450 Change is -0.000060183893425 + Root 13 : 50.132132072529690 Change is -0.000060183893631 + Root 14 : 51.221787216203790 Change is -0.000104579738302 + Root 15 : 51.835378510172300 Change is -0.000079763962009 + Root 16 : 51.835378510172720 Change is -0.000079763961985 + Root 17 : 52.314900893052440 Change is -0.000066918396082 + Root 18 : 56.029149928000860 Change is -0.000159520405794 + Root 19 : 56.309277931573010 Change is -0.000111587690012 + Root 20 : 56.309277931573120 Change is -0.000111587689916 + Root 21 : 56.744280813235370 Change is -0.000125918113384 + Root 22 : 56.744280813235470 Change is -0.000125918113384 + Root 23 : 56.868867218563030 Change is -0.000133075355999 + Root 24 : 56.868867227182600 Change is -0.000144211629856 + Root 25 : 58.070968728193390 Change is -0.000141202401310 + Root 26 : 58.070968728193970 Change is -0.000141202401226 + Root 27 : 66.518310261393960 Change is -0.000151984143312 + Root 28 : 83.874225481906380 Change is -0.000635908591257 + Root 29 : 84.374988811279140 Change is -0.000624833427168 + Root 30 : 119.707931013877300 Change is -0.000429898784114 + Root 31 : 119.707931013877800 Change is -0.000429898784307 + Root 32 : 120.870170292314300 Change is -0.000436100723674 + Root 33 : 120.870170292319100 Change is -0.000436100723625 + Root 34 : 122.671126130788100 Change is -0.000427904479051 + Root 35 : 123.042170171703500 Change is -0.000420363027192 + Root 36 : 162.938689996227500 Change is -0.000001282952688 + Root 37 : 162.938689996227800 Change is -0.000001282952663 + Root 38 : 162.939110384268700 Change is -0.000001175096749 + Root 39 : 162.939110384269300 Change is -0.000001175096604 + Root 40 : 162.940309158202500 Change is -0.000001665712675 + Convergence achieved on expansion vectors. + *********************************************************************** + Excited states from singles matrix: + *********************************************************************** + + 1PDM for each excited state written to RWF 633 + Ground to excited state transition densities written to RWF 633 + Ground to excited state transition electric dipole moments (Au): + state X Y Z Dip. S. Osc. + 1 0.0000 0.0000 3.4400 11.8335 1.6477 + 2 0.0000 0.0000 0.0000 0.0000 0.0000 + 3 0.0000 0.0000 0.1446 0.0209 0.0064 + 4 0.0000 0.0000 0.0000 0.0000 0.0000 + 5 1.3690 -0.6450 0.0000 2.2902 0.8788 + 6 0.6450 1.3690 0.0000 2.2902 0.8788 + 7 0.0000 0.0000 0.0000 0.0000 0.0000 + 8 0.0000 0.0000 0.0000 0.0000 0.0000 + 9 0.0000 0.0000 0.5841 0.3411 0.1859 + 10 0.0000 0.0000 0.0000 0.0000 0.0000 + Ground to excited state transition velocity dipole moments (Au): + state X Y Z Dip. S. Osc. + 1 0.0000 0.0000 -0.2132 0.0455 0.1451 + 2 0.0000 0.0000 0.0000 0.0000 0.0000 + 3 0.0000 0.0000 0.1449 0.0210 0.0305 + 4 0.0000 0.0000 0.0000 0.0000 0.0000 + 5 -0.5301 0.2497 0.0000 0.3434 0.3977 + 6 -0.2497 -0.5301 0.0000 0.3434 0.3977 + 7 0.0000 0.0000 0.0000 0.0000 0.0000 + 8 0.0000 0.0000 0.0000 0.0000 0.0000 + 9 0.0000 0.0000 -0.4101 0.1682 0.1372 + 10 0.0000 0.0000 0.0000 0.0000 0.0000 + Ground to excited state transition magnetic dipole moments (Au): + state X Y Z + 1 0.0000 0.0000 0.0000 + 2 0.0000 0.0000 0.0000 + 3 0.0000 0.0000 0.0000 + 4 0.0000 0.0000 0.0000 + 5 -0.6017 -1.2772 0.0000 + 6 1.2772 -0.6017 0.0000 + 7 -1.1422 0.4262 0.0000 + 8 -0.4262 -1.1422 0.0000 + 9 0.0000 0.0000 0.0000 + 10 0.0000 0.0000 0.0000 + Ground to excited state transition velocity quadrupole moments (Au): + state XX YY ZZ XY XZ YZ + 1 0.0000 0.0000 -1.0274 0.0000 0.0000 0.0000 + 2 -0.8768 -0.8768 -0.5184 0.0000 0.0000 0.0000 + 3 0.0000 0.0000 0.6982 0.0000 0.0000 0.0000 + 4 0.0363 0.0363 2.5798 0.0000 0.0000 0.0000 + 5 0.0000 0.0000 0.0000 0.0000 -1.2772 0.6017 + 6 0.0000 0.0000 0.0000 0.0000 -0.6017 -1.2772 + 7 0.0000 0.0000 0.0000 0.0000 0.5541 1.4851 + 8 0.0000 0.0000 0.0000 0.0000 -1.4851 0.5541 + 9 0.0000 0.0000 -1.9761 0.0000 0.0000 0.0000 + 10 0.0060 0.0060 0.6806 0.0000 0.0000 0.0000 + <0|del|b> * + <0|del|b> * + Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss) + state XX YY ZZ R(velocity) E-M Angle + 1 0.0000 0.0000 0.0000 0.0000 90.00 + 2 0.0000 0.0000 0.0000 0.0000 90.00 + 3 0.0000 0.0000 0.0000 0.0000 90.00 + 4 0.0000 0.0000 0.0000 0.0000 90.00 + 5 0.0000 0.0000 0.0000 0.0000 90.00 + 6 0.0000 0.0000 0.0000 0.0000 90.00 + 7 0.0000 0.0000 0.0000 0.0000 90.00 + 8 0.0000 0.0000 0.0000 0.0000 90.00 + 9 0.0000 0.0000 0.0000 0.0000 90.00 + 10 0.0000 0.0000 0.0000 0.0000 90.00 + 1/2[<0|r|b>* + (<0|rxdel|b>*)*] + Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss) + state XX YY ZZ R(length) + 1 0.0000 0.0000 0.0000 0.0000 + 2 0.0000 0.0000 0.0000 0.0000 + 3 0.0000 0.0000 0.0000 0.0000 + 4 0.0000 0.0000 0.0000 0.0000 + 5 582.5379 -582.5370 0.0000 0.0003 + 6 -582.5370 582.5379 0.0000 0.0003 + 7 0.0000 0.0000 0.0000 0.0000 + 8 0.0000 0.0000 0.0000 0.0000 + 9 0.0000 0.0000 0.0000 0.0000 + 10 0.0000 0.0000 0.0000 0.0000 + 1/2[<0|del|b>* + (<0|r|b>*)*] (Au) + state X Y Z Dip. S. Osc.(frdel) + 1 0.0000 0.0000 -0.7335 0.7335 0.4890 + 2 0.0000 0.0000 0.0000 0.0000 0.0000 + 3 0.0000 0.0000 0.0210 -0.0210 -0.0140 + 4 0.0000 0.0000 0.0000 0.0000 0.0000 + 5 -0.7257 -0.1611 0.0000 0.8868 0.5912 + 6 -0.1611 -0.7257 0.0000 0.8868 0.5912 + 7 0.0000 0.0000 0.0000 0.0000 0.0000 + 8 0.0000 0.0000 0.0000 0.0000 0.0000 + 9 0.0000 0.0000 -0.2395 0.2395 0.1597 + 10 0.0000 0.0000 0.0000 0.0000 0.0000 + + Excitation energies and oscillator strengths: + + Excited state symmetry could not be determined. + Excited State 1: Singlet-?Sym 5.6834 eV 218.15 nm f=1.6477 =0.000 + 1 -> 2 0.69877 + 1 -> 4 -0.10529 + + Excited state symmetry could not be determined. + Excited State 2: Singlet-?Sym 11.8546 eV 104.59 nm f=0.0000 =0.000 + 1 -> 3 0.70544 + + Excited state symmetry could not be determined. + Excited State 3: Singlet-?Sym 12.5083 eV 99.12 nm f=0.0064 =0.000 + 1 -> 2 0.10509 + 1 -> 4 0.69880 + + Excited state symmetry could not be determined. + Excited State 4: Singlet-?Sym 14.7442 eV 84.09 nm f=0.0000 =0.000 + 1 -> 5 0.70527 + + Excited state symmetry could not be determined. + Excited State 5: Singlet-?Sym 15.6625 eV 79.16 nm f=0.8788 =0.000 + 1 -> 6 0.70541 + + Excited state symmetry could not be determined. + Excited State 6: Singlet-?Sym 15.6625 eV 79.16 nm f=0.8788 =0.000 + 1 -> 7 0.70541 + + Excited state symmetry could not be determined. + Excited State 7: Singlet-?Sym 17.4923 eV 70.88 nm f=0.0000 =0.000 + 1 -> 8 0.66498 + 1 -> 9 0.24019 + + Excited state symmetry could not be determined. + Excited State 8: Singlet-?Sym 17.4923 eV 70.88 nm f=0.0000 =0.000 + 1 -> 8 0.24019 + 1 -> 9 -0.66498 + + Excited state symmetry could not be determined. + Excited State 9: Singlet-?Sym 22.2387 eV 55.75 nm f=0.1859 =0.000 + 1 -> 10 0.70578 + + Excited state symmetry could not be determined. + Excited State 10: Singlet-?Sym 32.3892 eV 38.28 nm f=0.0000 =0.000 + 1 -> 11 0.70666 + This state for optimization and/or second-order correction. + Total Energy, E(CIS) = 0.323735806094 + Copying the excited state density for this state as the 1-particle RhoCI density. + SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 10 LETran= 190. + Leave Link 914 at Fri Dec 4 12:57:53 2020, MaxMem= 33554432 cpu: 0.6 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) + Windowed orbitals will be sorted by symmetry type. + Range of M.O.s used for correlation: 1 70 + NBasis= 70 NAE= 1 NBE= 1 NFC= 0 NFV= 0 + NROrb= 70 NOA= 1 NOB= 1 NVA= 69 NVB= 69 + + **** Warning!!: The largest alpha MO coefficient is 0.12421302D+02 + + Leave Link 801 at Fri Dec 4 12:57:54 2020, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe) + Closed-shell transformation, MDV= 33554432 ITran=4 ISComp=1. + Semi-Direct transformation. + ModeAB= 2 MOrb= 1 LenV= 33276005 + LASXX= 166635 LTotXX= 166635 LenRXX= 166635 + LTotAB= 173881 MaxLAS= 173950 LenRXY= 173950 + NonZer= 333270 LenScr= 917504 LnRSAI= 0 + LnScr1= 0 LExtra= 0 Total= 1258089 + MaxDsk= -1 SrtSym= F ITran= 4 + DoSDTr: NPSUse= 1 + JobTyp=0 Pass 1: I= 1 to 1. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Complete sort for second half transformation. + Second half transformation complete. + Spin components of T(2) and E(2): + alpha-alpha T2 = 0.0000000000D+00 E2= 0.0000000000D+00 + alpha-beta T2 = 0.1123209367D+00 E2= -0.7363563443D-01 + beta-beta T2 = 0.0000000000D+00 E2= 0.0000000000D+00 + ANorm= 0.1054666268D+01 + E2 = -0.7363563443D-01 EUMP2 = -0.94018056664466D+00 + Leave Link 804 at Fri Dec 4 12:57:54 2020, MaxMem= 33554432 cpu: 0.3 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe) + CIDS: MDV= 33554432. + IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0 + Using DD3R+UMP44R for 1st iteration, S=T. + Using DD4RQ for 2nd and later iterations. + Keep R2 and R3 ints in memory in canonical form, NReq=8119048. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 2485 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Coupled Cluster theory with single and double substitutions + =========================================================== + Iterations= 50 Convergence= 0.100D-07 + Iteration Nr. 1 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + MP4(R+Q)= 0.82708234D-02 + Maximum subspace dimension= 5 + Norm of the A-vectors is 1.8770096D-01 conv= 1.00D-06. + RLE energy= -0.1110534028 + E3= -0.33279003D-01 EUMP3= -0.97345956978D+00 + E4(DQ)= -0.19120094D-01 UMP4(DQ)= -0.99257966400D+00 + E4(SDQ)= -0.24237068D-01 UMP4(SDQ)= -0.99769663824D+00 + VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: + DE(Corr)= -0.98446851E-01 E(Corr)= -0.96499178362 + NORM(A)= 0.11661119D+01 + Iteration Nr. 2 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Norm of the A-vectors is 9.2615640D-02 conv= 1.00D-06. + RLE energy= -0.1486054997 + DE(Corr)= -0.12709119 E(CORR)= -0.99363612185 Delta=-2.86D-02 + NORM(A)= 0.13022432D+01 + Iteration Nr. 3 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Norm of the A-vectors is 4.5019922D-02 conv= 1.00D-06. + RLE energy= -0.1328590181 + DE(Corr)= -0.14051722 E(CORR)= -1.0070621554 Delta=-1.34D-02 + NORM(A)= 0.12425115D+01 + Iteration Nr. 4 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Norm of the A-vectors is 1.8911633D-02 conv= 1.00D-06. + RLE energy= -0.1396261046 + DE(Corr)= -0.13604625 E(CORR)= -1.0025911773 Delta= 4.47D-03 + NORM(A)= 0.12690205D+01 + Iteration Nr. 5 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Norm of the A-vectors is 6.3737950D-03 conv= 1.00D-06. + RLE energy= -0.1379971008 + DE(Corr)= -0.13864641 E(CORR)= -1.0051913439 Delta=-2.60D-03 + NORM(A)= 0.12622926D+01 + Iteration Nr. 6 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Norm of the A-vectors is 1.3660010D-04 conv= 1.00D-06. + RLE energy= -0.1380100149 + DE(Corr)= -0.13799720 E(CORR)= -1.0045421291 Delta= 6.49D-04 + NORM(A)= 0.12623567D+01 + Iteration Nr. 7 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Norm of the A-vectors is 2.8086432D-05 conv= 1.00D-06. + RLE energy= -0.1380125572 + DE(Corr)= -0.13801373 E(CORR)= -1.0045586664 Delta=-1.65D-05 + NORM(A)= 0.12623627D+01 + Iteration Nr. 8 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Norm of the A-vectors is 1.2901911D-05 conv= 1.00D-06. + RLE energy= -0.1380163623 + DE(Corr)= -0.13801459 E(CORR)= -1.0045595177 Delta=-8.51D-07 + NORM(A)= 0.12623771D+01 + Iteration Nr. 9 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Norm of the A-vectors is 2.6058427D-06 conv= 1.00D-06. + RLE energy= -0.1380155806 + DE(Corr)= -0.13801597 E(CORR)= -1.0045608977 Delta=-1.38D-06 + NORM(A)= 0.12623740D+01 + Iteration Nr. 10 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Norm of the A-vectors is 8.3072012D-07 conv= 1.00D-06. + RLE energy= -0.1380158492 + DE(Corr)= -0.13801572 E(CORR)= -1.0045606524 Delta= 2.45D-07 + NORM(A)= 0.12623751D+01 + Iteration Nr. 11 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Norm of the A-vectors is 2.1944249D-07 conv= 1.00D-06. + RLE energy= -0.1380157958 + DE(Corr)= -0.13801581 E(CORR)= -1.0045607467 Delta=-9.42D-08 + NORM(A)= 0.12623749D+01 + Iteration Nr. 12 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Norm of the A-vectors is 1.1980655D-08 conv= 1.00D-06. + RLE energy= -0.1380157954 + DE(Corr)= -0.13801579 E(CORR)= -1.0045607271 Delta= 1.96D-08 + NORM(A)= 0.12623749D+01 + Iteration Nr. 13 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Norm of the A-vectors is 3.9168513D-09 conv= 1.00D-06. + RLE energy= -0.1380157954 + DE(Corr)= -0.13801580 E(CORR)= -1.0045607274 Delta=-2.94D-10 + NORM(A)= 0.12623749D+01 + CI/CC converged in 13 iterations to DelEn=-2.94D-10 Conv= 1.00D-08 ErrA1= 3.92D-09 Conv= 1.00D-06 + Dominant configurations: + *********************** + Spin Case I J A B Value + AA 1 3 0.109890D+00 + ABAB 1 1 2 2 -0.714164D+00 + ABAB 1 1 2 4 -0.146338D+00 + ABAB 1 1 4 2 -0.146338D+00 + Largest amplitude= 7.14D-01 + + Z-AMPLITUDE ITERATIONS + + + ====================================== + + EOM-CCSD + + ====================================== + + Processing Closed Shell Singlets + + ***************************************************** + Starting Irrep 1 + Dimension of the space: + Singles AA= 69, Singles BB= 69, Doubles AA= 0, + Doubles AB= 4761, Doubles BB= 0, Total= 4830 + EnOnly = T DoTwo = F, DoSame = F, DoRgt = T, DoLft = F, DoTrip = F, + MSek = 10, InMSek = 10, MConv = 10, MaxMI = 200, Conv = 1.00D-05 + + Right Eigenvector. + + Vector Nr. 1 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 2 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 3 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 4 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 5 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 6 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 7 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 8 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 9 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 10 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 10, NOld= 0, NNew= 10 + Right eigenvalues (eV) at iteration 1 + Root 1 = 9.640362413389 + Root 2 = 15.355279134480 + Root 3 = 16.390129576080 + Root 4 = 18.315018257899 + Root 5 = 19.237698354008 + Root 6 = 19.237698354008 + Root 7 = 21.133566107786 + Root 8 = 21.133566107786 + Root 9 = 25.929856595892 + Root 10 = 36.190505215937 + Right complex eigenvalues found among the MSek states: 4 + Norms of the Right Residuals + Root I= 1 Norm= 4.44D-01 Max= 1.03D-01 + Root I= 2 Norm= 4.11D-01 Max= 1.40D-01 + Root I= 3 Norm= 4.70D-01 Max= 1.31D-01 + Root I= 4 Norm= 3.63D-01 Max= 1.32D-01 + Root I= 5 Norm= 3.44D-01 Max= 1.23D-01 + Root I= 6 Norm= 3.44D-01 Max= 1.50D-01 + Root I= 7 Norm= 3.74D-01 Max= 1.45D-01 + Root I= 8 Norm= 3.74D-01 Max= 1.62D-01 + Root I= 9 Norm= 3.89D-01 Max= 1.49D-01 + Root I= 10 Norm= 5.54D-01 Max= 1.74D-01 + Root I= 11 Norm= 8.10D-01 Max= 6.99D-01 + Root I= 12 Norm= 8.10D-01 Max= 7.31D-01 + Root I= 13 Norm= 8.83D-01 Max= 6.01D-01 + Root I= 14 Norm= 8.83D-01 Max= 6.99D-01 + New vectors created: 14 + + Right Eigenvector. + + Vector Nr. 11 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 12 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 13 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 14 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 15 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 16 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 17 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 18 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 19 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 20 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 21 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 22 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 23 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 24 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 24, NOld= 10, NNew= 14 + Right eigenvalues (eV) at iteration 2 + Root 1 = 8.161017047456 + Root 2 = 9.344819502497 + Root 3 = 13.401257245139 + Root 4 = 15.270574678924 + Root 5 = 16.564649339455 + Root 6 = 16.564649339455 + Root 7 = 16.631833916118 + Root 8 = 16.631833916118 + Root 9 = 17.405984816564 + Root 10 = 18.164395433154 + Right complex eigenvalues found among the MSek states: 4 + Norms of the Right Residuals + Root I= 1 Norm= 1.61D-01 Max= 3.45D-02 + Root I= 2 Norm= 1.94D-01 Max= 6.22D-02 + Root I= 3 Norm= 2.37D-01 Max= 6.29D-02 + Root I= 4 Norm= 3.89D-01 Max= 1.06D-01 + Root I= 5 Norm= 1.10D-01 Max= 4.82D-02 + Root I= 6 Norm= 1.10D-01 Max= 5.49D-02 + Root I= 7 Norm= 1.03D-01 Max= 4.23D-02 + Root I= 8 Norm= 1.03D-01 Max= 4.72D-02 + Root I= 9 Norm= 1.85D-01 Max= 3.48D-02 + Root I= 10 Norm= 1.97D-01 Max= 4.46D-02 + Root I= 11 Norm= 6.54D-01 Max= 3.68D-01 + Root I= 12 Norm= 6.54D-01 Max= 3.76D-01 + Root I= 13 Norm= 6.40D-01 Max= 3.80D-01 + Root I= 14 Norm= 6.40D-01 Max= 4.19D-01 + New vectors created: 14 + + Right Eigenvector. + + Vector Nr. 25 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 26 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 27 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 28 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 29 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 30 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 31 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 32 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 33 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 34 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 35 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 36 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 37 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 38 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 38, NOld= 24, NNew= 14 + Right eigenvalues (eV) at iteration 3 + Root 1 = 8.067369257663 + Root 2 = 8.387710072108 + Root 3 = 12.929046153908 + Root 4 = 13.378680420022 + Root 5 = 16.303788052017 + Root 6 = 16.303788052017 + Root 7 = 16.414654550467 + Root 8 = 16.414654550467 + Root 9 = 17.200323796316 + Root 10 = 17.647109947519 + Right complex eigenvalues found among the MSek states: 4 + Norms of the Right Residuals + Root I= 1 Norm= 3.10D-02 Max= 5.69D-03 + Root I= 2 Norm= 8.51D-02 Max= 1.43D-02 + Root I= 3 Norm= 6.38D-02 Max= 1.18D-02 + Root I= 4 Norm= 1.95D-01 Max= 3.86D-02 + Root I= 5 Norm= 2.84D-02 Max= 8.17D-03 + Root I= 6 Norm= 2.84D-02 Max= 8.20D-03 + Root I= 7 Norm= 2.84D-02 Max= 8.99D-03 + Root I= 8 Norm= 2.84D-02 Max= 8.50D-03 + Root I= 9 Norm= 5.59D-02 Max= 9.51D-03 + Root I= 10 Norm= 6.08D-02 Max= 1.23D-02 + Root I= 11 Norm= 6.19D-01 Max= 2.91D-01 + Root I= 12 Norm= 6.19D-01 Max= 2.89D-01 + Root I= 13 Norm= 6.26D-01 Max= 4.50D-01 + Root I= 14 Norm= 6.26D-01 Max= 4.30D-01 + New vectors created: 14 + + Right Eigenvector. + + Vector Nr. 39 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 40 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 41 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 42 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 43 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 44 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 45 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 46 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 47 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 48 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 49 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 50 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 51 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 52 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 52, NOld= 38, NNew= 14 + Right eigenvalues (eV) at iteration 4 + Root 1 = 8.066431696806 + Root 2 = 8.313381095382 + Root 3 = 12.910603146566 + Root 4 = 13.172554450249 + Root 5 = 16.283392190211 + Root 6 = 16.283392190211 + Root 7 = 16.397853676640 + Root 8 = 16.397853676640 + Root 9 = 17.194125258604 + Root 10 = 17.598978681121 + Right complex eigenvalues found among the MSek states: 4 + Norms of the Right Residuals + Root I= 1 Norm= 4.27D-03 Max= 8.45D-04 + Root I= 2 Norm= 1.60D-02 Max= 3.32D-03 + Root I= 3 Norm= 1.37D-02 Max= 2.78D-03 + Root I= 4 Norm= 4.06D-02 Max= 7.51D-03 + Root I= 5 Norm= 6.41D-03 Max= 2.05D-03 + Root I= 6 Norm= 6.41D-03 Max= 1.95D-03 + Root I= 7 Norm= 7.30D-03 Max= 1.66D-03 + Root I= 8 Norm= 7.30D-03 Max= 1.63D-03 + Root I= 9 Norm= 1.09D-02 Max= 2.54D-03 + Root I= 10 Norm= 2.42D-02 Max= 3.51D-03 + Root I= 11 Norm= 6.45D-01 Max= 3.43D-01 + Root I= 12 Norm= 6.45D-01 Max= 3.77D-01 + Root I= 13 Norm= 7.02D-01 Max= 4.81D-01 + Root I= 14 Norm= 7.02D-01 Max= 4.34D-01 + New vectors created: 14 + + Right Eigenvector. + + Vector Nr. 53 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 54 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 55 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 56 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 57 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 58 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 59 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 60 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 61 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 62 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 63 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 64 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 65 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 66 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 66, NOld= 52, NNew= 14 + Right eigenvalues (eV) at iteration 5 + Root 1 = 8.066586899135 + Root 2 = 8.305245583642 + Root 3 = 12.905839534644 + Root 4 = 13.144421098612 + Root 5 = 16.280082432793 + Root 6 = 16.280082432793 + Root 7 = 16.393681522067 + Root 8 = 16.393681522067 + Root 9 = 17.191636904131 + Root 10 = 17.591462703481 + Right complex eigenvalues found among the MSek states: 4 + Norms of the Right Residuals + Root I= 1 Norm= 5.78D-04 Max= 8.83D-05 + Root I= 2 Norm= 3.43D-03 Max= 8.67D-04 + Root I= 3 Norm= 2.03D-03 Max= 4.53D-04 + Root I= 4 Norm= 9.79D-03 Max= 2.28D-03 + Root I= 5 Norm= 1.16D-03 Max= 1.86D-04 + Root I= 6 Norm= 1.16D-03 Max= 2.43D-04 + Root I= 7 Norm= 1.13D-03 Max= 3.32D-04 + Root I= 8 Norm= 1.13D-03 Max= 2.91D-04 + Root I= 9 Norm= 3.11D-03 Max= 8.59D-04 + Root I= 10 Norm= 4.50D-03 Max= 8.74D-04 + Root I= 11 Norm= 6.56D-01 Max= 3.50D-01 + Root I= 12 Norm= 6.56D-01 Max= 3.07D-01 + Root I= 13 Norm= 6.42D-01 Max= 4.46D-01 + Root I= 14 Norm= 6.42D-01 Max= 4.65D-01 + New vectors created: 14 + + Right Eigenvector. + + Vector Nr. 67 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 68 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 69 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 70 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 71 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 72 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 73 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 74 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 75 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 76 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 77 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 78 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 79 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 80 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 80, NOld= 66, NNew= 14 + Right eigenvalues (eV) at iteration 6 + Root 1 = 8.066574668789 + Root 2 = 8.303699687053 + Root 3 = 12.905407205569 + Root 4 = 13.138786523239 + Root 5 = 16.279922469167 + Root 6 = 16.279922469167 + Root 7 = 16.393422864923 + Root 8 = 16.393422864923 + Root 9 = 17.190017383059 + Root 10 = 17.592329507197 + Right complex eigenvalues found among the MSek states: 4 + Norms of the Right Residuals + Root I= 1 Norm= 6.54D-05 Max= 1.01D-05 + Root I= 2 Norm= 4.80D-04 Max= 1.30D-04 + Root I= 3 Norm= 2.97D-04 Max= 5.04D-05 + Root I= 4 Norm= 1.58D-03 Max= 4.25D-04 + Root I= 5 Norm= 1.50D-04 Max= 3.19D-05 + Root I= 6 Norm= 1.50D-04 Max= 3.05D-05 + Root I= 7 Norm= 1.35D-04 Max= 2.11D-05 + Root I= 8 Norm= 1.35D-04 Max= 1.85D-05 + Root I= 9 Norm= 7.19D-04 Max= 2.04D-04 + Root I= 10 Norm= 8.03D-04 Max= 1.60D-04 + Root I= 11 Norm= 6.69D-01 Max= 3.87D-01 + Root I= 12 Norm= 6.69D-01 Max= 3.37D-01 + Root I= 13 Norm= 6.49D-01 Max= 4.58D-01 + Root I= 14 Norm= 6.49D-01 Max= 3.71D-01 + New vectors created: 14 + + Right Eigenvector. + + Vector Nr. 81 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 82 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 83 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 84 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 85 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 86 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 87 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 88 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 89 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 90 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 91 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 92 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 93 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 94 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 94, NOld= 80, NNew= 14 + Right eigenvalues (eV) at iteration 7 + Root 1 = 8.066573583092 + Root 2 = 8.303647381808 + Root 3 = 12.905371070670 + Root 4 = 13.138360587588 + Root 5 = 16.279967592320 + Root 6 = 16.279967592320 + Root 7 = 16.393449091790 + Root 8 = 16.393449092069 + Root 9 = 17.189824699335 + Root 10 = 17.592424108633 + Right complex eigenvalues found among the MSek states: 2 + Norms of the Right Residuals + Root I= 1 Norm= 6.59D-06 Max= 1.02D-06 + Root I= 2 Norm= 4.06D-05 Max= 1.13D-05 + Root I= 3 Norm= 3.29D-05 Max= 5.73D-06 + Root I= 4 Norm= 1.42D-04 Max= 4.13D-05 + Root I= 5 Norm= 1.65D-05 Max= 4.44D-06 + Root I= 6 Norm= 1.65D-05 Max= 4.45D-06 + Root I= 7 Norm= 1.18D-05 Max= 2.67D-06 + Root I= 8 Norm= 1.18D-05 Max= 2.69D-06 + Root I= 9 Norm= 1.02D-04 Max= 2.65D-05 + Root I= 10 Norm= 9.93D-05 Max= 1.77D-05 + Root I= 11 Norm= 6.17D-01 Max= 3.60D-01 + Root I= 12 Norm= 6.17D-01 Max= 3.60D-01 + New vectors created: 11 + + Right Eigenvector. + + Vector Nr. 95 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 96 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 97 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 98 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 99 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 100 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 101 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 102 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 103 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 104 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 105 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 105, NOld= 94, NNew= 11 + Right eigenvalues (eV) at iteration 8 + Root 1 = 8.066573486528 + Root 2 = 8.303645764637 + Root 3 = 12.905369590742 + Root 4 = 13.138345918510 + Root 5 = 16.279967820539 + Root 6 = 16.279967820539 + Root 7 = 16.393450621698 + Root 8 = 16.393450621698 + Root 9 = 17.189817898986 + Root 10 = 17.592420715513 + Norms of the Right Residuals + Root I= 1 Norm= 5.06D-06 Max= 7.36D-07 + Root I= 2 Norm= 8.48D-06 Max= 1.87D-06 + Root I= 3 Norm= 3.81D-06 Max= 8.03D-07 + Root I= 4 Norm= 3.06D-05 Max= 6.07D-06 + Root I= 5 Norm= 2.75D-06 Max= 3.74D-07 + Root I= 6 Norm= 2.75D-06 Max= 3.26D-07 + Root I= 7 Norm= 2.05D-06 Max= 3.98D-07 + Root I= 8 Norm= 2.05D-06 Max= 3.61D-07 + Root I= 9 Norm= 2.46D-05 Max= 4.65D-06 + Root I= 10 Norm= 1.36D-05 Max= 2.08D-06 + New vectors created: 7 + + Right Eigenvector. + + Vector Nr. 106 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 107 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 108 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 109 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 110 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 111 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 112 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 112, NOld= 105, NNew= 7 + Right eigenvalues (eV) at iteration 9 + Root 1 = 8.066573500433 + Root 2 = 8.303645235499 + Root 3 = 12.905369586216 + Root 4 = 13.138342957947 + Root 5 = 16.279967405997 + Root 6 = 16.279967406597 + Root 7 = 16.393450786395 + Root 8 = 16.393450786395 + Root 9 = 17.189818245871 + Root 10 = 17.592421061002 + Norms of the Right Residuals + Root I= 1 Norm= 5.08D-06 Max= 7.74D-07 + Root I= 2 Norm= 2.72D-06 Max= 5.32D-07 + Root I= 3 Norm= 2.01D-06 Max= 3.83D-07 + Root I= 4 Norm= 3.71D-06 Max= 5.90D-07 + Root I= 5 Norm= 3.80D-07 Max= 6.15D-08 + Root I= 6 Norm= 3.99D-07 Max= 5.91D-08 + Root I= 7 Norm= 4.11D-07 Max= 5.18D-08 + Root I= 8 Norm= 4.15D-07 Max= 7.44D-08 + Root I= 9 Norm= 4.15D-06 Max= 7.14D-07 + Root I= 10 Norm= 1.46D-06 Max= 2.02D-07 + New vectors created: 5 + + Right Eigenvector. + + Vector Nr. 113 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 114 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 115 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 116 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 117 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 117, NOld= 112, NNew= 5 + Right eigenvalues (eV) at iteration 10 + Root 1 = 8.066573500433 + Root 2 = 8.303644943335 + Root 3 = 12.905369586216 + Root 4 = 13.138342918593 + Root 5 = 16.279967410122 + Root 6 = 16.279967410122 + Root 7 = 16.393450775224 + Root 8 = 16.393450776271 + Root 9 = 17.189817501405 + Root 10 = 17.592421061002 + Norms of the Right Residuals + Root I= 1 Norm= 5.08D-06 Max= 7.74D-07 + Root I= 2 Norm= 2.34D-06 Max= 3.68D-07 + Root I= 3 Norm= 2.01D-06 Max= 3.83D-07 + Root I= 4 Norm= 6.24D-07 Max= 2.01D-07 + Root I= 5 Norm= 1.42D-07 Max= 2.65D-08 + Root I= 6 Norm= 1.40D-07 Max= 1.78D-08 + Root I= 7 Norm= 1.43D-07 Max= 1.97D-08 + Root I= 8 Norm= 2.13D-07 Max= 3.37D-08 + Root I= 9 Norm= 2.38D-06 Max= 5.44D-07 + Root I= 10 Norm= 1.46D-06 Max= 2.02D-07 + New vectors created: 4 + + Right Eigenvector. + + Vector Nr. 118 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 119 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 120 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 121 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 121, NOld= 117, NNew= 4 + Right eigenvalues (eV) at iteration 11 + Root 1 = 8.066573500433 + Root 2 = 8.303644943335 + Root 3 = 12.905369586216 + Root 4 = 13.138342918593 + Root 5 = 16.279967399642 + Root 6 = 16.279967402880 + Root 7 = 16.393450771115 + Root 8 = 16.393450772395 + Root 9 = 17.189817501405 + Root 10 = 17.592421061002 + Norms of the Right Residuals + Root I= 1 Norm= 5.08D-06 Max= 7.74D-07 + Root I= 2 Norm= 2.34D-06 Max= 3.68D-07 + Root I= 3 Norm= 2.01D-06 Max= 3.83D-07 + Root I= 4 Norm= 6.24D-07 Max= 2.01D-07 + Root I= 5 Norm= 1.49D-07 Max= 2.88D-08 + Root I= 6 Norm= 1.38D-07 Max= 2.81D-08 + Root I= 7 Norm= 2.06D-07 Max= 2.78D-08 + Root I= 8 Norm= 1.79D-07 Max= 2.77D-08 + Root I= 9 Norm= 2.38D-06 Max= 5.44D-07 + Root I= 10 Norm= 1.46D-06 Max= 2.02D-07 + New vectors created: 4 + + Right Eigenvector. + + Vector Nr. 122 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 123 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 124 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 125 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 125, NOld= 121, NNew= 4 + Right eigenvalues (eV) at iteration 12 + Root 1 = 8.066573500432 + Root 2 = 8.303644943335 + Root 3 = 12.905369586216 + Root 4 = 13.138342918593 + Root 5 = 16.279967400545 + Root 6 = 16.279967403145 + Root 7 = 16.393450771706 + Root 8 = 16.393450771706 + Root 9 = 17.189817501405 + Root 10 = 17.592421061002 + Norms of the Right Residuals + Root I= 1 Norm= 5.08D-06 Max= 7.74D-07 + Root I= 2 Norm= 2.34D-06 Max= 3.68D-07 + Root I= 3 Norm= 2.01D-06 Max= 3.83D-07 + Root I= 4 Norm= 6.24D-07 Max= 2.01D-07 + Root I= 5 Norm= 1.39D-07 Max= 2.88D-08 + Root I= 6 Norm= 1.41D-07 Max= 2.88D-08 + Root I= 7 Norm= 1.32D-07 Max= 2.12D-08 + Root I= 8 Norm= 1.46D-07 Max= 2.58D-08 + Root I= 9 Norm= 2.38D-06 Max= 5.44D-07 + Root I= 10 Norm= 1.46D-06 Max= 2.02D-07 + New vectors created: 1 + + Right Eigenvector. + + Vector Nr. 126 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 126, NOld= 125, NNew= 1 + Right eigenvalues (eV) at iteration 13 + Root 1 = 8.066573500433 + Root 2 = 8.303644943336 + Root 3 = 12.905369586216 + Root 4 = 13.138342918593 + Root 5 = 16.279967400618 + Root 6 = 16.279967403389 + Root 7 = 16.393450771706 + Root 8 = 16.393450771706 + Root 9 = 17.189817501405 + Root 10 = 17.592421061002 + Norms of the Right Residuals + Root I= 1 Norm= 5.08D-06 Max= 7.74D-07 + Root I= 2 Norm= 2.34D-06 Max= 3.68D-07 + Root I= 3 Norm= 2.01D-06 Max= 3.83D-07 + Root I= 4 Norm= 6.24D-07 Max= 2.01D-07 + Root I= 5 Norm= 1.38D-07 Max= 2.87D-08 + Root I= 6 Norm= 1.41D-07 Max= 2.88D-08 + Root I= 7 Norm= 1.87D-07 Max= 2.76D-08 + Root I= 8 Norm= 1.69D-07 Max= 2.98D-08 + Root I= 9 Norm= 2.38D-06 Max= 5.44D-07 + Root I= 10 Norm= 1.46D-06 Max= 2.02D-07 + New vectors created: 2 + + Right Eigenvector. + + Vector Nr. 127 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 128 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 128, NOld= 126, NNew= 2 + Right eigenvalues (eV) at iteration 14 + Root 1 = 8.066573500433 + Root 2 = 8.303644943335 + Root 3 = 12.905369586216 + Root 4 = 13.138342918593 + Root 5 = 16.279967400618 + Root 6 = 16.279967403389 + Root 7 = 16.393450770185 + Root 8 = 16.393450772217 + Root 9 = 17.189817501406 + Root 10 = 17.592421061002 + Norms of the Right Residuals + Root I= 1 Norm= 5.08D-06 Max= 7.74D-07 + Root I= 2 Norm= 2.34D-06 Max= 3.68D-07 + Root I= 3 Norm= 2.01D-06 Max= 3.83D-07 + Root I= 4 Norm= 6.24D-07 Max= 2.01D-07 + Root I= 5 Norm= 1.38D-07 Max= 2.87D-08 + Root I= 6 Norm= 1.41D-07 Max= 2.88D-08 + Root I= 7 Norm= 1.38D-07 Max= 1.99D-08 + Root I= 8 Norm= 1.17D-07 Max= 1.80D-08 + Root I= 9 Norm= 2.38D-06 Max= 5.44D-07 + Root I= 10 Norm= 1.46D-06 Max= 2.02D-07 + New vectors created: 0 + Final Eigenvalues for Irrep 1: + Root Hartree eV nm + 1 0.296441134409 8.066573500433 153.701181220688 + 2 0.305153350006 8.303644943335 149.312968447082 + 3 0.474263626296 12.905369586216 96.071783697252 + 4 0.482825239097 13.138342918593 94.368207855605 + 5 0.598277819463 16.279967400618 76.157515854294 + 6 0.598277819565 16.279967403389 76.157515841334 + 7 0.602448256738 16.393450770185 75.630316813768 + 8 0.602448256813 16.393450772217 75.630316804391 + 9 0.631714196879 17.189817501406 72.126529285062 + 10 0.646509606097 17.592421061002 70.475909547687 + + ============================================== + + EOM-CCSD transition properties + + ============================================== + + Excitation energies and oscillator strengths: + + ---------------------------------------------- + Excited State 1: Singlet-A 8.0666 eV 153.70 nm f=? + Right Eigenvector + Alpha Singles Amplitudes + I SymI A SymA Value + 1 1 2 1 -0.659245 + Beta Singles Amplitudes + I SymI A SymA Value + 1 1 2 1 -0.659245 + Alpha-Beta Doubles Amplitudes + I SymI J SymJ A SymA B SymB Value + 1 1 1 1 2 1 3 1 0.158262 + 1 1 1 1 2 1 5 1 0.167003 + 1 1 1 1 3 1 2 1 0.158262 + 1 1 1 1 5 1 2 1 0.167003 + + ---------------------------------------------- + Excited State 2: Singlet-A 8.3036 eV 149.31 nm f=? + Right Eigenvector + Alpha Singles Amplitudes + I SymI A SymA Value + 1 1 3 1 0.184347 + 1 1 5 1 0.127273 + Beta Singles Amplitudes + I SymI A SymA Value + 1 1 3 1 0.184347 + 1 1 5 1 0.127273 + Alpha-Beta Doubles Amplitudes + I SymI J SymJ A SymA B SymB Value + 1 1 1 1 2 1 2 1 -0.931126 + + ---------------------------------------------- + Excited State 3: Singlet-A 12.9054 eV 96.07 nm f=? + Right Eigenvector + Alpha Singles Amplitudes + I SymI A SymA Value + 1 1 4 1 0.531507 + Beta Singles Amplitudes + I SymI A SymA Value + 1 1 4 1 0.531507 + Alpha-Beta Doubles Amplitudes + I SymI J SymJ A SymA B SymB Value + 1 1 1 1 2 1 3 1 -0.443579 + 1 1 1 1 3 1 2 1 -0.443579 + + ---------------------------------------------- + Excited State 4: Singlet-A 13.1383 eV 94.37 nm f=? + Right Eigenvector + Alpha Singles Amplitudes + I SymI A SymA Value + 1 1 3 1 0.526434 + Beta Singles Amplitudes + I SymI A SymA Value + 1 1 3 1 0.526434 + Alpha-Beta Doubles Amplitudes + I SymI J SymJ A SymA B SymB Value + 1 1 1 1 2 1 2 1 0.257980 + 1 1 1 1 2 1 4 1 -0.400603 + 1 1 1 1 4 1 2 1 -0.400603 + 1 1 1 1 4 1 4 1 -0.184108 + + ---------------------------------------------- + Excited State 5: Singlet-A 16.2800 eV 76.16 nm f=? + Right Eigenvector + Alpha Singles Amplitudes + I SymI A SymA Value + 1 1 9 1 -0.471616 + Beta Singles Amplitudes + I SymI A SymA Value + 1 1 9 1 -0.471616 + Alpha-Beta Doubles Amplitudes + I SymI J SymJ A SymA B SymB Value + 1 1 1 1 2 1 6 1 0.487779 + 1 1 1 1 2 1 7 1 0.167660 + 1 1 1 1 6 1 2 1 0.487779 + 1 1 1 1 7 1 2 1 0.167660 + + ---------------------------------------------- + Excited State 6: Singlet-A 16.2800 eV 76.16 nm f=? + Right Eigenvector + Alpha Singles Amplitudes + I SymI A SymA Value + 1 1 8 1 -0.471788 + Beta Singles Amplitudes + I SymI A SymA Value + 1 1 8 1 -0.471788 + Alpha-Beta Doubles Amplitudes + I SymI J SymJ A SymA B SymB Value + 1 1 1 1 2 1 6 1 -0.188710 + 1 1 1 1 2 1 7 1 0.480028 + 1 1 1 1 6 1 2 1 -0.188710 + 1 1 1 1 7 1 2 1 0.480028 + + ---------------------------------------------- + Excited State 7: Singlet-A 16.3935 eV 75.63 nm f=? + Right Eigenvector + Alpha Singles Amplitudes + I SymI A SymA Value + 1 1 6 1 0.317938 + 1 1 7 1 -0.494294 + Beta Singles Amplitudes + I SymI A SymA Value + 1 1 6 1 0.317938 + 1 1 7 1 -0.494294 + Alpha-Beta Doubles Amplitudes + I SymI J SymJ A SymA B SymB Value + 1 1 1 1 2 1 8 1 0.373819 + 1 1 1 1 8 1 2 1 0.373819 + + ---------------------------------------------- + Excited State 8: Singlet-A 16.3935 eV 75.63 nm f=? + Right Eigenvector + Alpha Singles Amplitudes + I SymI A SymA Value + 1 1 6 1 -0.512318 + 1 1 7 1 -0.287995 + Beta Singles Amplitudes + I SymI A SymA Value + 1 1 6 1 -0.512318 + 1 1 7 1 -0.287995 + Alpha-Beta Doubles Amplitudes + I SymI J SymJ A SymA B SymB Value + 1 1 1 1 2 1 9 1 0.377903 + 1 1 1 1 9 1 2 1 0.377903 + + ---------------------------------------------- + Excited State 9: Singlet-A 17.1898 eV 72.13 nm f=? + Right Eigenvector + Alpha Singles Amplitudes + I SymI A SymA Value + 1 1 5 1 -0.642849 + Beta Singles Amplitudes + I SymI A SymA Value + 1 1 5 1 -0.642849 + Alpha-Beta Doubles Amplitudes + I SymI J SymJ A SymA B SymB Value + 1 1 1 1 2 1 2 1 -0.220096 + 1 1 1 1 2 1 10 1 0.233337 + 1 1 1 1 10 1 2 1 0.233337 + + ---------------------------------------------- + Excited State 10: Singlet-A 17.5924 eV 70.48 nm f=? + Right Eigenvector + Alpha Singles Amplitudes + I SymI A SymA Value + 1 1 2 1 0.110993 + 1 1 4 1 -0.121878 + 1 1 10 1 -0.289410 + Beta Singles Amplitudes + I SymI A SymA Value + 1 1 2 1 0.110993 + 1 1 4 1 -0.121878 + 1 1 10 1 -0.289410 + Alpha-Beta Doubles Amplitudes + I SymI J SymJ A SymA B SymB Value + 1 1 1 1 2 1 5 1 0.605823 + 1 1 1 1 4 1 5 1 0.121204 + 1 1 1 1 5 1 2 1 0.605823 + 1 1 1 1 5 1 4 1 0.121204 + Total Energy, E(EOM-CCSD) = -0.358051121312 + SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=2 NState= 10 LETran= 350. + Discarding MO integrals. + Leave Link 913 at Fri Dec 4 12:59:00 2020, MaxMem= 33554432 cpu: 8.4 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l108.exe) + Variable Step Value + -------- ---- ----------- + 1 42 4.913288 + Leave Link 108 at Fri Dec 4 12:59:00 2020, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe) + --------------------------------------------------------------------------------------------------- + Z-MATRIX (ANGSTROMS AND DEGREES) + CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J + --------------------------------------------------------------------------------------------------- + 1 1 H + 2 2 H 1 2.600000( 1) + --------------------------------------------------------------------------------------------------- + Z-Matrix orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 0.000000 0.000000 2.600000 + --------------------------------------------------------------------- + Symmetry turned off by external request. + Stoichiometry H2 + Framework group D*H[C*(H.H)] + Deg. of freedom 1 + Full point group D*H NOp 8 + Rotational constants (GHZ): 0.0000000 148.3594971 148.3594971 + Leave Link 202 at Fri Dec 4 12:59:01 2020, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) + Standard basis: CC-pVQZ (6D, 10F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + 70 basis functions, 74 primitive gaussians, 70 cartesian basis functions + 1 alpha electrons 1 beta electrons + nuclear repulsion energy 0.2035296956 Hartrees. + IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 + IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 + NAtoms= 2 NActive= 2 NUniq= 2 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 1 integral format. + Two-electron integral symmetry is turned off. + Leave Link 301 at Fri Dec 4 12:59:01 2020, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + NBasis= 70 RedAO= T EigKep= 1.73D-03 NBF= 70 + NBsUse= 70 1.00D-06 EigRej= -1.00D+00 NBFU= 70 + Leave Link 302 at Fri Dec 4 12:59:01 2020, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l308.exe) + Leave Link 308 at Fri Dec 4 12:59:01 2020, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Fri Dec 4 12:59:02 2020, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) + Initial guess from the checkpoint file: "./Gau-33080.chk" + B after Tr= 0.000000 0.000000 0.047243 + Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. + Guess basis will be translated and rotated to current coordinates. + JPrj=2 DoOrth=T DoCkMO=T. + Generating alternative initial guess. + ExpMin= 8.99D-02 ExpMax= 8.26D+01 ExpMxC= 8.26D+01 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 + Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Harris En=-0.968100245272397 + Leave Link 401 at Fri Dec 4 12:59:02 2020, MaxMem= 33554432 cpu: 0.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe) + Closed shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + Two-electron integral symmetry not used. + Keep R1 ints in memory in canonical form, NReq=5071737. + IVT= 34094 IEndB= 34094 NGot= 33554432 MDV= 30431484 + LenX= 30431484 LenY= 30426143 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 2485 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + + Cycle 1 Pass 1 IDiag 1: + E=-0.862276701382295 + DIIS: error= 6.69D-04 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin=-0.862276701382295 IErMin= 1 ErrMin= 6.69D-04 + ErrMax= 6.69D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.07D-06 BMatP= 3.07D-06 + IDIUse=3 WtCom= 9.93D-01 WtEn= 6.69D-03 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 1.409 Goal= None Shift= 0.000 + RMSDP=5.30D-05 MaxDP=1.26D-03 OVMax= 1.98D-03 + + Cycle 2 Pass 1 IDiag 1: + E=-0.862283773049185 Delta-E= -0.000007071667 Rises=F Damp=F + DIIS: error= 9.85D-05 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin=-0.862283773049185 IErMin= 2 ErrMin= 9.85D-05 + ErrMax= 9.85D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.64D-08 BMatP= 3.07D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.169D+00 0.117D+01 + Coeff: -0.169D+00 0.117D+01 + Gap= 0.251 Goal= None Shift= 0.000 + RMSDP=1.73D-05 MaxDP=3.94D-04 DE=-7.07D-06 OVMax= 5.28D-04 + + Cycle 3 Pass 1 IDiag 1: + E=-0.862284120239082 Delta-E= -0.000000347190 Rises=F Damp=F + DIIS: error= 1.00D-05 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin=-0.862284120239082 IErMin= 3 ErrMin= 1.00D-05 + ErrMax= 1.00D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.39D-09 BMatP= 9.64D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.278D-01-0.244D+00 0.122D+01 + Coeff: 0.278D-01-0.244D+00 0.122D+01 + Gap= 0.251 Goal= None Shift= 0.000 + RMSDP=3.03D-06 MaxDP=6.44D-05 DE=-3.47D-07 OVMax= 6.93D-05 + + Cycle 4 Pass 1 IDiag 1: + E=-0.862284125313611 Delta-E= -0.000000005075 Rises=F Damp=F + DIIS: error= 6.39D-07 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin=-0.862284125313611 IErMin= 4 ErrMin= 6.39D-07 + ErrMax= 6.39D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.62D-12 BMatP= 1.39D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.274D-02 0.269D-01-0.173D+00 0.115D+01 + Coeff: -0.274D-02 0.269D-01-0.173D+00 0.115D+01 + Gap= 0.251 Goal= None Shift= 0.000 + RMSDP=2.04D-07 MaxDP=4.49D-06 DE=-5.07D-09 OVMax= 3.41D-06 + + Cycle 5 Pass 1 IDiag 1: + E=-0.862284125328385 Delta-E= -0.000000000015 Rises=F Damp=F + DIIS: error= 2.94D-08 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin=-0.862284125328385 IErMin= 5 ErrMin= 2.94D-08 + ErrMax= 2.94D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.01D-14 BMatP= 5.62D-12 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.261D-03-0.266D-02 0.178D-01-0.139D+00 0.112D+01 + Coeff: 0.261D-03-0.266D-02 0.178D-01-0.139D+00 0.112D+01 + Gap= 0.251 Goal= None Shift= 0.000 + RMSDP=7.03D-09 MaxDP=1.24D-07 DE=-1.48D-11 OVMax= 1.36D-07 + + SCF Done: E(RHF) = -0.862284125328 A.U. after 5 cycles + NFock= 5 Conv=0.70D-08 -V/T= 2.3199 + KE= 6.533062084390D-01 PE=-2.086696615025D+00 EE= 3.675765856461D-01 + Leave Link 502 at Fri Dec 4 12:59:04 2020, MaxMem= 33554432 cpu: 0.3 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) + Range of M.O.s used for correlation: 1 70 + NBasis= 70 NAE= 1 NBE= 1 NFC= 0 NFV= 0 + NROrb= 70 NOA= 1 NOB= 1 NVA= 69 NVB= 69 + + **** Warning!!: The largest alpha MO coefficient is 0.12418961D+02 + + Leave Link 801 at Fri Dec 4 12:59:04 2020, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l914.exe) + RHF ground state + Change in basis so generating new CIS guesses. + MDV= 33554432 DFT=F DoStab=F Mixed=F DoRPA=F DoScal=F NonHer=F + Keep R1, R2, and R3 ints in memory in canonical form, NReq=11207707. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 2485 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Making orbital integer symmetry assigments: + 40 initial guesses have been made. + Convergence on wavefunction: 0.001000000000000 + Davidson Disk Diagonalization: ConvIn= 1.00D-03 SkipCon=T Conv= 1.00D-03. + Max sub-space: 200 roots to seek: 40 dimension of matrix: 138 + Iteration 1 Dimension 40 NMult 0 NNew 40 + CISAX will form 40 AO SS matrices at one time. + NMat= 40 NSing= 40 JSym2X= 0. + New state 5 was old state 6 + New state 6 was old state 5 + New state 7 was old state 8 + New state 8 was old state 7 + Excitation Energies [eV] at current iteration: + Root 1 : 5.633803969343347 + Root 2 : 11.814049662218980 + Root 3 : 12.455709213289230 + Root 4 : 14.615237238118800 + Root 5 : 15.681422711080520 + Root 6 : 15.681422711080550 + Root 7 : 17.377802632415690 + Root 8 : 17.377802632415750 + Root 9 : 21.965112385261320 + Root 10 : 32.342349297578590 + Root 11 : 34.795051146247110 + Root 12 : 50.115609164600050 + Root 13 : 50.115609164600900 + Root 14 : 51.193991847572830 + Root 15 : 51.832601372550720 + Root 16 : 51.832601372551680 + Root 17 : 51.855738968581230 + Root 18 : 56.294454282219390 + Root 19 : 56.371509726576410 + Root 20 : 56.371509726576440 + Root 21 : 56.722963909750550 + Root 22 : 56.722963909750630 + Root 23 : 56.816741888662040 + Root 24 : 56.816752054298040 + Root 25 : 57.790401553137290 + Root 26 : 57.790401553137590 + Root 27 : 65.640387235204980 + Root 28 : 83.634757885654990 + Root 29 : 84.379496799055840 + Root 30 : 119.632331755149500 + Root 31 : 119.632331755152200 + Root 32 : 120.834107006847500 + Root 33 : 120.834107006848800 + Root 34 : 122.379223191987200 + Root 35 : 123.079782608433400 + Root 36 : 162.904512305264300 + Root 37 : 162.904512305264300 + Root 38 : 162.904927082317700 + Root 39 : 162.904927082317800 + Root 40 : 162.905032442091300 + Iteration 2 Dimension 64 NMult 40 NNew 24 + CISAX will form 24 AO SS matrices at one time. + NMat= 24 NSing= 24 JSym2X= 0. + Root 1 has converged. + Root 2 has converged. + Root 3 has converged. + Root 4 has converged. + New state 5 was old state 6 + Root 5 not converged, maximum delta is 0.217029747083277 + New state 6 was old state 5 + Root 6 not converged, maximum delta is 0.217029747083276 + Root 7 not converged, maximum delta is 0.143074767317201 + Root 8 not converged, maximum delta is 0.143074767317201 + Root 9 has converged. + Root 10 has converged. + Excitation Energies [eV] at current iteration: + Root 1 : 5.633765482569683 Change is -0.000038486773664 + Root 2 : 11.814005860490560 Change is -0.000043801728418 + Root 3 : 12.455654237485470 Change is -0.000054975803750 + Root 4 : 14.615210292468480 Change is -0.000026945650320 + Root 5 : 15.681413756757140 Change is -0.000008954323402 + Root 6 : 15.681413756757290 Change is -0.000008954323233 + Root 7 : 17.377793429955540 Change is -0.000009202460151 + Root 8 : 17.377793429955700 Change is -0.000009202460051 + Root 9 : 21.965099767733620 Change is -0.000012617527702 + Root 10 : 32.342235324260760 Change is -0.000113973317828 + Root 11 : 34.794926524973830 Change is -0.000124621273282 + Root 12 : 50.115548577207030 Change is -0.000060587393020 + Root 13 : 50.115548577207680 Change is -0.000060587393225 + Root 14 : 51.193888766058690 Change is -0.000103081514143 + Root 15 : 51.832523938610220 Change is -0.000077433940500 + Root 16 : 51.832523938610880 Change is -0.000077433940796 + Root 17 : 51.855674490343870 Change is -0.000064478237364 + Root 18 : 56.294297430041690 Change is -0.000156852177704 + Root 19 : 56.371397624910650 Change is -0.000112101665786 + Root 20 : 56.371397624910660 Change is -0.000112101665750 + Root 21 : 56.722837673091680 Change is -0.000126236658875 + Root 22 : 56.722837673091730 Change is -0.000126236658899 + Root 23 : 56.816609224448140 Change is -0.000132664213900 + Root 24 : 56.816609232231730 Change is -0.000142822066310 + Root 25 : 57.790261269426910 Change is -0.000140283710378 + Root 26 : 57.790261269427110 Change is -0.000140283710487 + Root 27 : 65.640239307273570 Change is -0.000147927931406 + Root 28 : 83.634121260117670 Change is -0.000636625537326 + Root 29 : 84.378870870601150 Change is -0.000625928454697 + Root 30 : 119.631902863897600 Change is -0.000428891251909 + Root 31 : 119.631902863900000 Change is -0.000428891252175 + Root 32 : 120.833672102494700 Change is -0.000434904352812 + Root 33 : 120.833672102495900 Change is -0.000434904352860 + Root 34 : 122.378796981048600 Change is -0.000426210938571 + Root 35 : 123.079362805154900 Change is -0.000419803278467 + Root 36 : 162.904511089953200 Change is -0.000001215311089 + Root 37 : 162.904511089953200 Change is -0.000001215311089 + Root 38 : 162.904926006135000 Change is -0.000001076182744 + Root 39 : 162.904926006135100 Change is -0.000001076182599 + Root 40 : 162.905030965032500 Change is -0.000001477058811 + Convergence achieved on expansion vectors. + *********************************************************************** + Excited states from singles matrix: + *********************************************************************** + + 1PDM for each excited state written to RWF 633 + Ground to excited state transition densities written to RWF 633 + Ground to excited state transition electric dipole moments (Au): + state X Y Z Dip. S. Osc. + 1 0.0000 0.0000 3.5021 12.2645 1.6928 + 2 0.0000 0.0000 0.0000 0.0000 0.0000 + 3 0.0000 0.0000 0.1445 0.0209 0.0064 + 4 0.0000 0.0000 0.0000 0.0000 0.0000 + 5 0.3065 1.4822 0.0000 2.2908 0.8801 + 6 1.4822 -0.3065 0.0000 2.2908 0.8801 + 7 0.0000 0.0000 0.0000 0.0000 0.0000 + 8 0.0000 0.0000 0.0000 0.0000 0.0000 + 9 0.0000 0.0000 0.6080 0.3697 0.1990 + 10 0.0000 0.0000 0.0000 0.0000 0.0000 + Ground to excited state transition velocity dipole moments (Au): + state X Y Z Dip. S. Osc. + 1 0.0000 0.0000 -0.2056 0.0423 0.1361 + 2 0.0000 0.0000 0.0000 0.0000 0.0000 + 3 0.0000 0.0000 0.1490 0.0222 0.0323 + 4 0.0000 0.0000 0.0000 0.0000 0.0000 + 5 -0.1184 -0.5728 0.0000 0.3421 0.3958 + 6 -0.5728 0.1184 0.0000 0.3421 0.3958 + 7 0.0000 0.0000 0.0000 0.0000 0.0000 + 8 0.0000 0.0000 0.0000 0.0000 0.0000 + 9 0.0000 0.0000 -0.4167 0.1737 0.1434 + 10 0.0000 0.0000 0.0000 0.0000 0.0000 + Ground to excited state transition magnetic dipole moments (Au): + state X Y Z + 1 0.0000 0.0000 0.0000 + 2 0.0000 0.0000 0.0000 + 3 0.0000 0.0000 0.0000 + 4 0.0000 0.0000 0.0000 + 5 1.4072 -0.2910 0.0000 + 6 -0.2910 -1.4072 0.0000 + 7 -1.2023 0.3466 0.0000 + 8 0.3466 1.2023 0.0000 + 9 0.0000 0.0000 0.0000 + 10 0.0000 0.0000 0.0000 + Ground to excited state transition velocity quadrupole moments (Au): + state XX YY ZZ XY XZ YZ + 1 0.0000 0.0000 -1.0102 0.0000 0.0000 0.0000 + 2 -0.8687 -0.8687 -0.4733 0.0000 0.0000 0.0000 + 3 0.0000 0.0000 0.7319 0.0000 0.0000 0.0000 + 4 0.0607 0.0607 2.6272 0.0000 0.0000 0.0000 + 5 0.0000 0.0000 0.0000 0.0000 -0.2910 -1.4072 + 6 0.0000 0.0000 0.0000 0.0000 -1.4072 0.2910 + 7 0.0000 0.0000 0.0000 0.0000 0.4432 1.5376 + 8 0.0000 0.0000 0.0000 0.0000 1.5376 -0.4432 + 9 0.0000 0.0000 -2.0475 0.0000 0.0000 0.0000 + 10 0.0063 0.0063 0.6918 0.0000 0.0000 0.0000 + <0|del|b> * + <0|del|b> * + Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss) + state XX YY ZZ R(velocity) E-M Angle + 1 0.0000 0.0000 0.0000 0.0000 90.00 + 2 0.0000 0.0000 0.0000 0.0000 90.00 + 3 0.0000 0.0000 0.0000 0.0000 90.00 + 4 0.0000 0.0000 0.0000 0.0000 90.00 + 5 0.0000 0.0000 0.0000 0.0000 90.00 + 6 0.0000 0.0000 0.0000 0.0000 90.00 + 7 0.0000 0.0000 0.0000 0.0000 90.00 + 8 0.0000 0.0000 0.0000 0.0000 90.00 + 9 0.0000 0.0000 0.0000 0.0000 90.00 + 10 0.0000 0.0000 0.0000 0.0000 90.00 + 1/2[<0|r|b>* + (<0|rxdel|b>*)*] + Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss) + state XX YY ZZ R(length) + 1 0.0000 0.0000 0.0000 0.0000 + 2 0.0000 0.0000 0.0000 0.0000 + 3 0.0000 0.0000 0.0000 0.0000 + 4 0.0000 0.0000 0.0000 0.0000 + 5 -304.9546 304.9668 0.0000 0.0041 + 6 304.9668 -304.9546 0.0000 0.0041 + 7 0.0000 0.0000 0.0000 0.0000 + 8 0.0000 0.0000 0.0000 0.0000 + 9 0.0000 0.0000 0.0000 0.0000 + 10 0.0000 0.0000 0.0000 0.0000 + 1/2[<0|del|b>* + (<0|r|b>*)*] (Au) + state X Y Z Dip. S. Osc.(frdel) + 1 0.0000 0.0000 -0.7201 0.7201 0.4801 + 2 0.0000 0.0000 0.0000 0.0000 0.0000 + 3 0.0000 0.0000 0.0215 -0.0215 -0.0144 + 4 0.0000 0.0000 0.0000 0.0000 0.0000 + 5 -0.0363 -0.8490 0.0000 0.8853 0.5902 + 6 -0.8490 -0.0363 0.0000 0.8853 0.5902 + 7 0.0000 0.0000 0.0000 0.0000 0.0000 + 8 0.0000 0.0000 0.0000 0.0000 0.0000 + 9 0.0000 0.0000 -0.2534 0.2534 0.1689 + 10 0.0000 0.0000 0.0000 0.0000 0.0000 + + Excitation energies and oscillator strengths: + + Excited state symmetry could not be determined. + Excited State 1: Singlet-?Sym 5.6338 eV 220.07 nm f=1.6928 =0.000 + 1 -> 2 0.69851 + 1 -> 4 -0.10682 + + Excited state symmetry could not be determined. + Excited State 2: Singlet-?Sym 11.8140 eV 104.95 nm f=0.0000 =0.000 + 1 -> 3 0.70509 + + Excited state symmetry could not be determined. + Excited State 3: Singlet-?Sym 12.4557 eV 99.54 nm f=0.0064 =0.000 + 1 -> 2 0.10657 + 1 -> 4 0.69856 + + Excited state symmetry could not be determined. + Excited State 4: Singlet-?Sym 14.6152 eV 84.83 nm f=0.0000 =0.000 + 1 -> 5 0.70494 + + Excited state symmetry could not be determined. + Excited State 5: Singlet-?Sym 15.6814 eV 79.06 nm f=0.8801 =0.000 + 1 -> 6 0.61614 + 1 -> 7 0.34688 + + Excited state symmetry could not be determined. + Excited State 6: Singlet-?Sym 15.6814 eV 79.06 nm f=0.8801 =0.000 + 1 -> 6 -0.34688 + 1 -> 7 0.61614 + + Excited state symmetry could not be determined. + Excited State 7: Singlet-?Sym 17.3778 eV 71.35 nm f=0.0000 =0.000 + 1 -> 8 0.68311 + 1 -> 9 -0.18236 + + Excited state symmetry could not be determined. + Excited State 8: Singlet-?Sym 17.3778 eV 71.35 nm f=0.0000 =0.000 + 1 -> 8 0.18236 + 1 -> 9 0.68311 + + Excited state symmetry could not be determined. + Excited State 9: Singlet-?Sym 21.9651 eV 56.45 nm f=0.1990 =0.000 + 1 -> 10 0.70579 + + Excited state symmetry could not be determined. + Excited State 10: Singlet-?Sym 32.3422 eV 38.34 nm f=0.0000 =0.000 + 1 -> 11 0.70669 + This state for optimization and/or second-order correction. + Total Energy, E(CIS) = 0.326271204679 + Copying the excited state density for this state as the 1-particle RhoCI density. + SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 10 LETran= 190. + Leave Link 914 at Fri Dec 4 12:59:11 2020, MaxMem= 33554432 cpu: 0.7 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) + Windowed orbitals will be sorted by symmetry type. + Range of M.O.s used for correlation: 1 70 + NBasis= 70 NAE= 1 NBE= 1 NFC= 0 NFV= 0 + NROrb= 70 NOA= 1 NOB= 1 NVA= 69 NVB= 69 + + **** Warning!!: The largest alpha MO coefficient is 0.12418961D+02 + + Leave Link 801 at Fri Dec 4 12:59:11 2020, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe) + Closed-shell transformation, MDV= 33554432 ITran=4 ISComp=1. + Semi-Direct transformation. + ModeAB= 2 MOrb= 1 LenV= 33276033 + LASXX= 166635 LTotXX= 166635 LenRXX= 166635 + LTotAB= 173881 MaxLAS= 173950 LenRXY= 173950 + NonZer= 333270 LenScr= 917504 LnRSAI= 0 + LnScr1= 0 LExtra= 0 Total= 1258089 + MaxDsk= -1 SrtSym= F ITran= 4 + DoSDTr: NPSUse= 1 + JobTyp=0 Pass 1: I= 1 to 1. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Complete sort for second half transformation. + Second half transformation complete. + Spin components of T(2) and E(2): + alpha-alpha T2 = 0.0000000000D+00 E2= 0.0000000000D+00 + alpha-beta T2 = 0.1193409255D+00 E2= -0.7586496541D-01 + beta-beta T2 = 0.0000000000D+00 E2= 0.0000000000D+00 + ANorm= 0.1057989095D+01 + E2 = -0.7586496541D-01 EUMP2 = -0.93814909073929D+00 + Leave Link 804 at Fri Dec 4 12:59:12 2020, MaxMem= 33554432 cpu: 0.3 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe) + CIDS: MDV= 33554432. + IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0 + Using DD3R+UMP44R for 1st iteration, S=T. + Using DD4RQ for 2nd and later iterations. + Keep R2 and R3 ints in memory in canonical form, NReq=8119048. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 2485 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Coupled Cluster theory with single and double substitutions + =========================================================== + Iterations= 50 Convergence= 0.100D-07 + Iteration Nr. 1 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + MP4(R+Q)= 0.90537952D-02 + Maximum subspace dimension= 5 + Norm of the A-vectors is 1.9387495D-01 conv= 1.00D-06. + RLE energy= -0.1146569284 + E3= -0.34935700D-01 EUMP3= -0.97308479114D+00 + E4(DQ)= -0.20031405D-01 UMP4(DQ)= -0.99311619655D+00 + E4(SDQ)= -0.25511918D-01 UMP4(SDQ)= -0.99859670878D+00 + VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: + DE(Corr)= -0.10153333 E(Corr)= -0.96381745653 + NORM(A)= 0.11764918D+01 + Iteration Nr. 2 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Norm of the A-vectors is 9.4392413D-02 conv= 1.00D-06. + RLE energy= -0.1530354735 + DE(Corr)= -0.13123272 E(CORR)= -0.99351684844 Delta=-2.97D-02 + NORM(A)= 0.13171640D+01 + Iteration Nr. 3 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Norm of the A-vectors is 4.9530229D-02 conv= 1.00D-06. + RLE energy= -0.1359729165 + DE(Corr)= -0.14418364 E(CORR)= -1.0064677693 Delta=-1.30D-02 + NORM(A)= 0.12514726D+01 + Iteration Nr. 4 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Norm of the A-vectors is 2.1157157D-02 conv= 1.00D-06. + RLE energy= -0.1434339961 + DE(Corr)= -0.13956140 E(CORR)= -1.0018455208 Delta= 4.62D-03 + NORM(A)= 0.12809127D+01 + Iteration Nr. 5 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Norm of the A-vectors is 7.2445195D-03 conv= 1.00D-06. + RLE energy= -0.1416294084 + DE(Corr)= -0.14231200 E(CORR)= -1.0045961245 Delta=-2.75D-03 + NORM(A)= 0.12733953D+01 + Iteration Nr. 6 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Norm of the A-vectors is 1.4658942D-04 conv= 1.00D-06. + RLE energy= -0.1416347151 + DE(Corr)= -0.14162265 E(CORR)= -1.0039067708 Delta= 6.89D-04 + NORM(A)= 0.12734310D+01 + Iteration Nr. 7 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Norm of the A-vectors is 2.5652792D-05 conv= 1.00D-06. + RLE energy= -0.1416349837 + DE(Corr)= -0.14163744 E(CORR)= -1.0039215673 Delta=-1.48D-05 + NORM(A)= 0.12734282D+01 + Iteration Nr. 8 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Norm of the A-vectors is 1.5947272D-05 conv= 1.00D-06. + RLE energy= -0.1416397324 + DE(Corr)= -0.14163756 E(CORR)= -1.0039216859 Delta=-1.19D-07 + NORM(A)= 0.12734466D+01 + Iteration Nr. 9 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Norm of the A-vectors is 3.4343879D-06 conv= 1.00D-06. + RLE energy= -0.1416386882 + DE(Corr)= -0.14163918 E(CORR)= -1.0039233092 Delta=-1.62D-06 + NORM(A)= 0.12734424D+01 + Iteration Nr. 10 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Norm of the A-vectors is 1.0505904D-06 conv= 1.00D-06. + RLE energy= -0.1416390025 + DE(Corr)= -0.14163887 E(CORR)= -1.0039229928 Delta= 3.16D-07 + NORM(A)= 0.12734436D+01 + Iteration Nr. 11 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Norm of the A-vectors is 2.0328079D-07 conv= 1.00D-06. + RLE energy= -0.1416389559 + DE(Corr)= -0.14163897 E(CORR)= -1.0039230961 Delta=-1.03D-07 + NORM(A)= 0.12734435D+01 + Iteration Nr. 12 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Norm of the A-vectors is 1.4370657D-08 conv= 1.00D-06. + RLE energy= -0.1416389550 + DE(Corr)= -0.14163895 E(CORR)= -1.0039230798 Delta= 1.63D-08 + NORM(A)= 0.12734435D+01 + Iteration Nr. 13 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Norm of the A-vectors is 5.4268390D-09 conv= 1.00D-06. + RLE energy= -0.1416389545 + DE(Corr)= -0.14163895 E(CORR)= -1.0039230798 Delta= 3.36D-11 + NORM(A)= 0.12734435D+01 + CI/CC converged in 13 iterations to DelEn= 3.36D-11 Conv= 1.00D-08 ErrA1= 5.43D-09 Conv= 1.00D-06 + Dominant configurations: + *********************** + Spin Case I J A B Value + AA 1 3 0.114508D+00 + ABAB 1 1 2 2 -0.732249D+00 + ABAB 1 1 2 4 -0.146616D+00 + ABAB 1 1 4 2 -0.146616D+00 + Largest amplitude= 7.32D-01 + + Z-AMPLITUDE ITERATIONS + + + ====================================== + + EOM-CCSD + + ====================================== + + Processing Closed Shell Singlets + + ***************************************************** + Starting Irrep 1 + Dimension of the space: + Singles AA= 69, Singles BB= 69, Doubles AA= 0, + Doubles AB= 4761, Doubles BB= 0, Total= 4830 + EnOnly = T DoTwo = F, DoSame = F, DoRgt = T, DoLft = F, DoTrip = F, + MSek = 10, InMSek = 10, MConv = 10, MaxMI = 200, Conv = 1.00D-05 + + Right Eigenvector. + + Vector Nr. 1 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 2 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 3 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 4 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 5 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 6 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 7 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 8 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 9 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 10 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 10, NOld= 0, NNew= 10 + Right eigenvalues (eV) at iteration 1 + Root 1 = 9.691871575505 + Root 2 = 15.408329459098 + Root 3 = 16.438389029823 + Root 4 = 18.272918587287 + Root 5 = 19.353736620573 + Root 6 = 19.353736620573 + Root 7 = 21.113675001878 + Root 8 = 21.113675001878 + Root 9 = 25.751784477518 + Root 10 = 36.241299512208 + Right complex eigenvalues found among the MSek states: 2 + Norms of the Right Residuals + Root I= 1 Norm= 4.43D-01 Max= 9.93D-02 + Root I= 2 Norm= 4.18D-01 Max= 1.46D-01 + Root I= 3 Norm= 4.71D-01 Max= 1.33D-01 + Root I= 4 Norm= 3.57D-01 Max= 1.34D-01 + Root I= 5 Norm= 3.37D-01 Max= 1.48D-01 + Root I= 6 Norm= 3.37D-01 Max= 1.39D-01 + Root I= 7 Norm= 3.64D-01 Max= 1.25D-01 + Root I= 8 Norm= 3.64D-01 Max= 1.30D-01 + Root I= 9 Norm= 3.90D-01 Max= 1.50D-01 + Root I= 10 Norm= 5.55D-01 Max= 1.77D-01 + Root I= 11 Norm= 7.91D-01 Max= 6.46D-01 + Root I= 12 Norm= 7.91D-01 Max= 6.89D-01 + New vectors created: 12 + + Right Eigenvector. + + Vector Nr. 11 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 12 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 13 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 14 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 15 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 16 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 17 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 18 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 19 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 20 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 21 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 22 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 22, NOld= 10, NNew= 12 + Right eigenvalues (eV) at iteration 2 + Root 1 = 8.207178744629 + Root 2 = 9.315650036993 + Root 3 = 13.381425023039 + Root 4 = 15.091319243412 + Root 5 = 16.640232606691 + Root 6 = 16.640232606691 + Root 7 = 16.909291540673 + Root 8 = 16.909291540673 + Root 9 = 17.349815724209 + Root 10 = 17.910067614476 + Right complex eigenvalues found among the MSek states: 2 + Norms of the Right Residuals + Root I= 1 Norm= 1.60D-01 Max= 3.59D-02 + Root I= 2 Norm= 2.26D-01 Max= 6.11D-02 + Root I= 3 Norm= 2.34D-01 Max= 6.35D-02 + Root I= 4 Norm= 3.62D-01 Max= 9.87D-02 + Root I= 5 Norm= 1.04D-01 Max= 4.76D-02 + Root I= 6 Norm= 1.04D-01 Max= 4.09D-02 + Root I= 7 Norm= 2.69D-01 Max= 5.16D-02 + Root I= 8 Norm= 2.69D-01 Max= 5.16D-02 + Root I= 9 Norm= 1.83D-01 Max= 4.97D-02 + Root I= 10 Norm= 1.83D-01 Max= 4.27D-02 + Root I= 11 Norm= 6.48D-01 Max= 3.59D-01 + Root I= 12 Norm= 6.48D-01 Max= 3.93D-01 + New vectors created: 12 + + Right Eigenvector. + + Vector Nr. 23 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 24 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 25 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 26 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 27 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 28 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 29 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 30 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 31 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 32 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 33 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 34 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 34, NOld= 22, NNew= 12 + Right eigenvalues (eV) at iteration 3 + Root 1 = 8.113049490356 + Root 2 = 8.426079286676 + Root 3 = 12.926775680115 + Root 4 = 13.367810828324 + Root 5 = 16.312368885559 + Root 6 = 16.312368885559 + Root 7 = 16.420342486295 + Root 8 = 16.420342486295 + Root 9 = 17.099563556815 + Root 10 = 17.466792127755 + Right complex eigenvalues found among the MSek states: 2 + Norms of the Right Residuals + Root I= 1 Norm= 3.09D-02 Max= 5.93D-03 + Root I= 2 Norm= 9.71D-02 Max= 1.49D-02 + Root I= 3 Norm= 6.14D-02 Max= 1.17D-02 + Root I= 4 Norm= 1.85D-01 Max= 3.36D-02 + Root I= 5 Norm= 5.83D-02 Max= 1.07D-02 + Root I= 6 Norm= 5.83D-02 Max= 1.04D-02 + Root I= 7 Norm= 2.81D-02 Max= 8.98D-03 + Root I= 8 Norm= 2.81D-02 Max= 8.44D-03 + Root I= 9 Norm= 6.59D-02 Max= 1.04D-02 + Root I= 10 Norm= 5.29D-02 Max= 1.00D-02 + Root I= 11 Norm= 6.26D-01 Max= 4.46D-01 + Root I= 12 Norm= 6.26D-01 Max= 4.32D-01 + New vectors created: 12 + + Right Eigenvector. + + Vector Nr. 35 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 36 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 37 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 38 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 39 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 40 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 41 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 42 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 43 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 44 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 45 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 46 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 46, NOld= 34, NNew= 12 + Right eigenvalues (eV) at iteration 4 + Root 1 = 8.112046258910 + Root 2 = 8.329626483918 + Root 3 = 12.910652982430 + Root 4 = 13.164902333132 + Root 5 = 16.278854960438 + Root 6 = 16.278854960438 + Root 7 = 16.402755744644 + Root 8 = 16.402755744644 + Root 9 = 17.086731779049 + Root 10 = 17.430115897045 + Right complex eigenvalues found among the MSek states: 2 + Norms of the Right Residuals + Root I= 1 Norm= 4.24D-03 Max= 8.93D-04 + Root I= 2 Norm= 1.73D-02 Max= 3.13D-03 + Root I= 3 Norm= 1.25D-02 Max= 2.54D-03 + Root I= 4 Norm= 3.92D-02 Max= 5.65D-03 + Root I= 5 Norm= 1.67D-02 Max= 3.17D-03 + Root I= 6 Norm= 1.67D-02 Max= 3.32D-03 + Root I= 7 Norm= 6.45D-03 Max= 1.57D-03 + Root I= 8 Norm= 6.45D-03 Max= 1.57D-03 + Root I= 9 Norm= 1.55D-02 Max= 3.04D-03 + Root I= 10 Norm= 1.96D-02 Max= 2.72D-03 + Root I= 11 Norm= 6.20D-01 Max= 4.30D-01 + Root I= 12 Norm= 6.20D-01 Max= 4.24D-01 + New vectors created: 12 + + Right Eigenvector. + + Vector Nr. 47 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 48 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 49 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 50 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 51 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 52 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 53 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 54 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 55 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 56 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 57 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 58 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 58, NOld= 46, NNew= 12 + Right eigenvalues (eV) at iteration 5 + Root 1 = 8.112175781861 + Root 2 = 8.320476680730 + Root 3 = 12.905871093577 + Root 4 = 13.137581946750 + Root 5 = 16.264832055741 + Root 6 = 16.264832055741 + Root 7 = 16.398637288163 + Root 8 = 16.398637288163 + Root 9 = 17.081084918098 + Root 10 = 17.423215123636 + Right complex eigenvalues found among the MSek states: 2 + Norms of the Right Residuals + Root I= 1 Norm= 5.68D-04 Max= 9.45D-05 + Root I= 2 Norm= 3.47D-03 Max= 7.56D-04 + Root I= 3 Norm= 1.91D-03 Max= 4.36D-04 + Root I= 4 Norm= 9.13D-03 Max= 1.75D-03 + Root I= 5 Norm= 3.91D-03 Max= 6.19D-04 + Root I= 6 Norm= 5.45D-03 Max= 7.98D-04 + Root I= 7 Norm= 1.11D-03 Max= 3.14D-04 + Root I= 8 Norm= 1.11D-03 Max= 2.62D-04 + Root I= 9 Norm= 4.87D-03 Max= 1.16D-03 + Root I= 10 Norm= 3.85D-03 Max= 6.98D-04 + Root I= 11 Norm= 6.38D-01 Max= 4.49D-01 + Root I= 12 Norm= 6.38D-01 Max= 4.51D-01 + New vectors created: 12 + + Right Eigenvector. + + Vector Nr. 59 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 60 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 61 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 62 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 63 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 64 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 65 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 66 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 67 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 68 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 69 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 70 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 70, NOld= 58, NNew= 12 + Right eigenvalues (eV) at iteration 6 + Root 1 = 8.112166256556 + Root 2 = 8.319049058737 + Root 3 = 12.905358332053 + Root 4 = 13.133150862542 + Root 5 = 16.263847790188 + Root 6 = 16.263847790188 + Root 7 = 16.398396200366 + Root 8 = 16.398396200366 + Root 9 = 17.078219886978 + Root 10 = 17.423932994697 + Right complex eigenvalues found among the MSek states: 2 + Norms of the Right Residuals + Root I= 1 Norm= 6.70D-05 Max= 1.04D-05 + Root I= 2 Norm= 5.18D-04 Max= 1.28D-04 + Root I= 3 Norm= 2.87D-04 Max= 4.79D-05 + Root I= 4 Norm= 1.62D-03 Max= 3.89D-04 + Root I= 5 Norm= 6.39D-04 Max= 1.19D-04 + Root I= 6 Norm= 6.89D-04 Max= 1.07D-04 + Root I= 7 Norm= 1.39D-04 Max= 1.87D-05 + Root I= 8 Norm= 1.39D-04 Max= 2.13D-05 + Root I= 9 Norm= 1.17D-03 Max= 2.98D-04 + Root I= 10 Norm= 6.81D-04 Max= 1.30D-04 + Root I= 11 Norm= 6.81D-01 Max= 4.39D-01 + Root I= 12 Norm= 6.81D-01 Max= 4.22D-01 + New vectors created: 12 + + Right Eigenvector. + + Vector Nr. 71 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 72 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 73 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 74 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 75 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 76 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 77 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 78 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 79 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 80 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 81 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 82 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 82, NOld= 70, NNew= 12 + Right eigenvalues (eV) at iteration 7 + Root 1 = 8.112165700768 + Root 2 = 8.318974268385 + Root 3 = 12.905319617403 + Root 4 = 13.132710038976 + Root 5 = 16.263746453667 + Root 6 = 16.263746453672 + Root 7 = 16.398425352493 + Root 8 = 16.398425352493 + Root 9 = 17.077871371529 + Root 10 = 17.424011197597 + Right complex eigenvalues found among the MSek states: 2 + Norms of the Right Residuals + Root I= 1 Norm= 6.82D-06 Max= 1.04D-06 + Root I= 2 Norm= 4.37D-05 Max= 7.97D-06 + Root I= 3 Norm= 3.25D-05 Max= 5.75D-06 + Root I= 4 Norm= 1.60D-04 Max= 2.57D-05 + Root I= 5 Norm= 8.80D-05 Max= 1.25D-05 + Root I= 6 Norm= 8.80D-05 Max= 1.14D-05 + Root I= 7 Norm= 1.41D-05 Max= 3.12D-06 + Root I= 8 Norm= 1.41D-05 Max= 2.78D-06 + Root I= 9 Norm= 1.74D-04 Max= 3.42D-05 + Root I= 10 Norm= 8.54D-05 Max= 1.48D-05 + Root I= 11 Norm= 7.13D-01 Max= 4.31D-01 + Root I= 12 Norm= 7.13D-01 Max= 5.05D-01 + New vectors created: 11 + + Right Eigenvector. + + Vector Nr. 83 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 84 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 85 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 86 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 87 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 88 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 89 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 90 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 91 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 92 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 93 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 93, NOld= 82, NNew= 11 + Right eigenvalues (eV) at iteration 8 + Root 1 = 8.112165646927 + Root 2 = 8.318972984004 + Root 3 = 12.905318244318 + Root 4 = 13.132701938795 + Root 5 = 16.263741398588 + Root 6 = 16.263741398600 + Root 7 = 16.398427048996 + Root 8 = 16.398427048996 + Root 9 = 17.077848732634 + Root 10 = 17.424007927241 + Norms of the Right Residuals + Root I= 1 Norm= 4.86D-06 Max= 8.06D-07 + Root I= 2 Norm= 8.16D-06 Max= 1.30D-06 + Root I= 3 Norm= 3.77D-06 Max= 7.72D-07 + Root I= 4 Norm= 3.21D-05 Max= 4.91D-06 + Root I= 5 Norm= 1.34D-05 Max= 2.39D-06 + Root I= 6 Norm= 1.34D-05 Max= 2.06D-06 + Root I= 7 Norm= 1.86D-06 Max= 3.49D-07 + Root I= 8 Norm= 1.85D-06 Max= 3.45D-07 + Root I= 9 Norm= 4.59D-05 Max= 8.30D-06 + Root I= 10 Norm= 1.17D-05 Max= 1.76D-06 + New vectors created: 7 + + Right Eigenvector. + + Vector Nr. 94 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 95 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 96 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 97 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 98 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 99 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 100 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 100, NOld= 93, NNew= 7 + Right eigenvalues (eV) at iteration 9 + Root 1 = 8.112165663478 + Root 2 = 8.318972455169 + Root 3 = 12.905318203161 + Root 4 = 13.132699319903 + Root 5 = 16.263742319858 + Root 6 = 16.263742321449 + Root 7 = 16.398426941447 + Root 8 = 16.398426941447 + Root 9 = 17.077847304211 + Root 10 = 17.424008293153 + Norms of the Right Residuals + Root I= 1 Norm= 4.89D-06 Max= 8.57D-07 + Root I= 2 Norm= 2.21D-06 Max= 5.39D-07 + Root I= 3 Norm= 2.09D-06 Max= 3.99D-07 + Root I= 4 Norm= 4.00D-06 Max= 1.20D-06 + Root I= 5 Norm= 3.58D-06 Max= 4.91D-07 + Root I= 6 Norm= 3.58D-06 Max= 4.39D-07 + Root I= 7 Norm= 3.60D-07 Max= 5.93D-08 + Root I= 8 Norm= 3.46D-07 Max= 5.59D-08 + Root I= 9 Norm= 7.01D-06 Max= 1.37D-06 + Root I= 10 Norm= 1.22D-06 Max= 1.79D-07 + New vectors created: 5 + + Right Eigenvector. + + Vector Nr. 101 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 102 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 103 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 104 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 105 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 105, NOld= 100, NNew= 5 + Right eigenvalues (eV) at iteration 10 + Root 1 = 8.112165663478 + Root 2 = 8.318972426188 + Root 3 = 12.905318203161 + Root 4 = 13.132699396465 + Root 5 = 16.263742715029 + Root 6 = 16.263742715029 + Root 7 = 16.398426929355 + Root 8 = 16.398426931279 + Root 9 = 17.077846713750 + Root 10 = 17.424008293153 + Norms of the Right Residuals + Root I= 1 Norm= 4.89D-06 Max= 8.57D-07 + Root I= 2 Norm= 2.11D-06 Max= 4.70D-07 + Root I= 3 Norm= 2.09D-06 Max= 3.99D-07 + Root I= 4 Norm= 1.82D-06 Max= 4.96D-07 + Root I= 5 Norm= 6.22D-07 Max= 1.31D-07 + Root I= 6 Norm= 6.24D-07 Max= 1.62D-07 + Root I= 7 Norm= 1.40D-07 Max= 2.74D-08 + Root I= 8 Norm= 1.98D-07 Max= 2.91D-08 + Root I= 9 Norm= 1.28D-06 Max= 3.36D-07 + Root I= 10 Norm= 1.22D-06 Max= 1.79D-07 + New vectors created: 4 + + Right Eigenvector. + + Vector Nr. 106 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 107 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 108 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 109 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 109, NOld= 105, NNew= 4 + Right eigenvalues (eV) at iteration 11 + Root 1 = 8.112165663477 + Root 2 = 8.318972426188 + Root 3 = 12.905318203161 + Root 4 = 13.132699396465 + Root 5 = 16.263742802117 + Root 6 = 16.263742802117 + Root 7 = 16.398426925497 + Root 8 = 16.398426927670 + Root 9 = 17.077846713750 + Root 10 = 17.424008293153 + Norms of the Right Residuals + Root I= 1 Norm= 4.89D-06 Max= 8.57D-07 + Root I= 2 Norm= 2.11D-06 Max= 4.70D-07 + Root I= 3 Norm= 2.09D-06 Max= 3.99D-07 + Root I= 4 Norm= 1.82D-06 Max= 4.96D-07 + Root I= 5 Norm= 2.31D-07 Max= 3.13D-08 + Root I= 6 Norm= 2.44D-07 Max= 4.10D-08 + Root I= 7 Norm= 1.38D-07 Max= 2.65D-08 + Root I= 8 Norm= 1.71D-07 Max= 2.41D-08 + Root I= 9 Norm= 1.28D-06 Max= 3.36D-07 + Root I= 10 Norm= 1.22D-06 Max= 1.79D-07 + New vectors created: 4 + + Right Eigenvector. + + Vector Nr. 110 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 111 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 112 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 113 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 113, NOld= 109, NNew= 4 + Right eigenvalues (eV) at iteration 12 + Root 1 = 8.112165663478 + Root 2 = 8.318972426188 + Root 3 = 12.905318203161 + Root 4 = 13.132699396465 + Root 5 = 16.263742810678 + Root 6 = 16.263742822527 + Root 7 = 16.398426926463 + Root 8 = 16.398426926463 + Root 9 = 17.077846713750 + Root 10 = 17.424008293153 + Norms of the Right Residuals + Root I= 1 Norm= 4.89D-06 Max= 8.57D-07 + Root I= 2 Norm= 2.11D-06 Max= 4.70D-07 + Root I= 3 Norm= 2.09D-06 Max= 3.99D-07 + Root I= 4 Norm= 1.82D-06 Max= 4.96D-07 + Root I= 5 Norm= 1.74D-07 Max= 2.64D-08 + Root I= 6 Norm= 1.05D-07 Max= 1.72D-08 + Root I= 7 Norm= 1.77D-07 Max= 2.66D-08 + Root I= 8 Norm= 1.32D-07 Max= 2.64D-08 + Root I= 9 Norm= 1.28D-06 Max= 3.36D-07 + Root I= 10 Norm= 1.22D-06 Max= 1.79D-07 + New vectors created: 2 + + Right Eigenvector. + + Vector Nr. 114 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 115 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 115, NOld= 113, NNew= 2 + Right eigenvalues (eV) at iteration 13 + Root 1 = 8.112165663478 + Root 2 = 8.318972426188 + Root 3 = 12.905318203161 + Root 4 = 13.132699396465 + Root 5 = 16.263742817909 + Root 6 = 16.263742822525 + Root 7 = 16.398426926338 + Root 8 = 16.398426926338 + Root 9 = 17.077846713750 + Root 10 = 17.424008293153 + Norms of the Right Residuals + Root I= 1 Norm= 4.89D-06 Max= 8.57D-07 + Root I= 2 Norm= 2.11D-06 Max= 4.70D-07 + Root I= 3 Norm= 2.09D-06 Max= 3.99D-07 + Root I= 4 Norm= 1.82D-06 Max= 4.96D-07 + Root I= 5 Norm= 1.44D-07 Max= 2.62D-08 + Root I= 6 Norm= 1.05D-07 Max= 1.72D-08 + Root I= 7 Norm= 1.61D-07 Max= 2.71D-08 + Root I= 8 Norm= 1.28D-07 Max= 2.47D-08 + Root I= 9 Norm= 1.28D-06 Max= 3.36D-07 + Root I= 10 Norm= 1.22D-06 Max= 1.79D-07 + New vectors created: 1 + + Right Eigenvector. + + Vector Nr. 116 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 116, NOld= 115, NNew= 1 + Right eigenvalues (eV) at iteration 14 + Root 1 = 8.112165663478 + Root 2 = 8.318972426188 + Root 3 = 12.905318203161 + Root 4 = 13.132699396465 + Root 5 = 16.263742817910 + Root 6 = 16.263742822525 + Root 7 = 16.398426926391 + Root 8 = 16.398426926391 + Root 9 = 17.077846713750 + Root 10 = 17.424008293153 + Norms of the Right Residuals + Root I= 1 Norm= 4.89D-06 Max= 8.57D-07 + Root I= 2 Norm= 2.11D-06 Max= 4.70D-07 + Root I= 3 Norm= 2.09D-06 Max= 3.99D-07 + Root I= 4 Norm= 1.82D-06 Max= 4.96D-07 + Root I= 5 Norm= 1.44D-07 Max= 2.62D-08 + Root I= 6 Norm= 1.05D-07 Max= 1.72D-08 + Root I= 7 Norm= 1.60D-07 Max= 2.56D-08 + Root I= 8 Norm= 1.25D-07 Max= 2.57D-08 + Root I= 9 Norm= 1.28D-06 Max= 3.36D-07 + Root I= 10 Norm= 1.22D-06 Max= 1.79D-07 + New vectors created: 0 + Final Eigenvalues for Irrep 1: + Root Hartree eV nm + 1 0.298116615644 8.112165663478 152.837346628902 + 2 0.305716624661 8.318972426188 149.037863320361 + 3 0.474261738004 12.905318203161 96.072166211005 + 4 0.482617843466 13.132699396465 94.408760757421 + 5 0.597681576993 16.263742817910 76.233489996822 + 6 0.597681577163 16.263742822525 76.233489975187 + 7 0.602631127122 16.398426926391 75.607366547134 + 8 0.602631127122 16.398426926391 75.607366547134 + 9 0.627599345969 17.077846713750 72.599426391488 + 10 0.640320550490 17.424008293153 71.157098559647 + + ============================================== + + EOM-CCSD transition properties + + ============================================== + + Excitation energies and oscillator strengths: + + ---------------------------------------------- + Excited State 1: Singlet-A 8.1122 eV 152.84 nm f=? + Right Eigenvector + Alpha Singles Amplitudes + I SymI A SymA Value + 1 1 2 1 0.657477 + Beta Singles Amplitudes + I SymI A SymA Value + 1 1 2 1 0.657477 + Alpha-Beta Doubles Amplitudes + I SymI J SymJ A SymA B SymB Value + 1 1 1 1 2 1 3 1 -0.168173 + 1 1 1 1 2 1 5 1 -0.164463 + 1 1 1 1 3 1 2 1 -0.168173 + 1 1 1 1 5 1 2 1 -0.164463 + + ---------------------------------------------- + Excited State 2: Singlet-A 8.3190 eV 149.04 nm f=? + Right Eigenvector + Alpha Singles Amplitudes + I SymI A SymA Value + 1 1 3 1 0.187339 + 1 1 5 1 0.123168 + Beta Singles Amplitudes + I SymI A SymA Value + 1 1 3 1 0.187339 + 1 1 5 1 0.123168 + Alpha-Beta Doubles Amplitudes + I SymI J SymJ A SymA B SymB Value + 1 1 1 1 2 1 2 1 -0.931817 + + ---------------------------------------------- + Excited State 3: Singlet-A 12.9053 eV 96.07 nm f=? + Right Eigenvector + Alpha Singles Amplitudes + I SymI A SymA Value + 1 1 4 1 0.530795 + Beta Singles Amplitudes + I SymI A SymA Value + 1 1 4 1 0.530795 + Alpha-Beta Doubles Amplitudes + I SymI J SymJ A SymA B SymB Value + 1 1 1 1 2 1 3 1 -0.443420 + 1 1 1 1 3 1 2 1 -0.443420 + + ---------------------------------------------- + Excited State 4: Singlet-A 13.1327 eV 94.41 nm f=? + Right Eigenvector + Alpha Singles Amplitudes + I SymI A SymA Value + 1 1 3 1 -0.520073 + Beta Singles Amplitudes + I SymI A SymA Value + 1 1 3 1 -0.520073 + Alpha-Beta Doubles Amplitudes + I SymI J SymJ A SymA B SymB Value + 1 1 1 1 2 1 2 1 -0.256159 + 1 1 1 1 2 1 4 1 0.409034 + 1 1 1 1 4 1 2 1 0.409034 + 1 1 1 1 4 1 4 1 0.183668 + + ---------------------------------------------- + Excited State 5: Singlet-A 16.2637 eV 76.23 nm f=? + Right Eigenvector + Alpha Singles Amplitudes + I SymI A SymA Value + 1 1 8 1 -0.393992 + 1 1 9 1 0.263564 + Beta Singles Amplitudes + I SymI A SymA Value + 1 1 8 1 -0.393992 + 1 1 9 1 0.263564 + Alpha-Beta Doubles Amplitudes + I SymI J SymJ A SymA B SymB Value + 1 1 1 1 2 1 6 1 0.496750 + 1 1 1 1 2 1 7 1 0.132570 + 1 1 1 1 6 1 2 1 0.496750 + 1 1 1 1 7 1 2 1 0.132570 + + ---------------------------------------------- + Excited State 6: Singlet-A 16.2637 eV 76.23 nm f=? + Right Eigenvector + Alpha Singles Amplitudes + I SymI A SymA Value + 1 1 8 1 0.273247 + 1 1 9 1 0.387339 + Beta Singles Amplitudes + I SymI A SymA Value + 1 1 8 1 0.273247 + 1 1 9 1 0.387339 + Alpha-Beta Doubles Amplitudes + I SymI J SymJ A SymA B SymB Value + 1 1 1 1 2 1 6 1 0.120218 + 1 1 1 1 2 1 7 1 -0.499883 + 1 1 1 1 6 1 2 1 0.120218 + 1 1 1 1 7 1 2 1 -0.499883 + + ---------------------------------------------- + Excited State 7: Singlet-A 16.3984 eV 75.61 nm f=? + Right Eigenvector + Alpha Singles Amplitudes + I SymI A SymA Value + 1 1 6 1 -0.536826 + 1 1 7 1 -0.224202 + Beta Singles Amplitudes + I SymI A SymA Value + 1 1 6 1 -0.536826 + 1 1 7 1 -0.224202 + Alpha-Beta Doubles Amplitudes + I SymI J SymJ A SymA B SymB Value + 1 1 1 1 2 1 8 1 0.351518 + 1 1 1 1 2 1 9 1 -0.171870 + 1 1 1 1 8 1 2 1 0.351518 + 1 1 1 1 9 1 2 1 -0.171870 + + ---------------------------------------------- + Excited State 8: Singlet-A 16.3984 eV 75.61 nm f=? + Right Eigenvector + Alpha Singles Amplitudes + I SymI A SymA Value + 1 1 6 1 0.336541 + 1 1 7 1 -0.474541 + Beta Singles Amplitudes + I SymI A SymA Value + 1 1 6 1 0.336541 + 1 1 7 1 -0.474541 + Alpha-Beta Doubles Amplitudes + I SymI J SymJ A SymA B SymB Value + 1 1 1 1 2 1 9 1 0.380665 + 1 1 1 1 9 1 2 1 0.380665 + + ---------------------------------------------- + Excited State 9: Singlet-A 17.0778 eV 72.60 nm f=? + Right Eigenvector + Alpha Singles Amplitudes + I SymI A SymA Value + 1 1 5 1 -0.639811 + Beta Singles Amplitudes + I SymI A SymA Value + 1 1 5 1 -0.639811 + Alpha-Beta Doubles Amplitudes + I SymI J SymJ A SymA B SymB Value + 1 1 1 1 2 1 2 1 -0.220827 + 1 1 1 1 2 1 10 1 0.240880 + 1 1 1 1 10 1 2 1 0.240880 + + ---------------------------------------------- + Excited State 10: Singlet-A 17.4240 eV 71.16 nm f=? + Right Eigenvector + Alpha Singles Amplitudes + I SymI A SymA Value + 1 1 2 1 0.116533 + 1 1 10 1 -0.295542 + Beta Singles Amplitudes + I SymI A SymA Value + 1 1 2 1 0.116533 + 1 1 10 1 -0.295542 + Alpha-Beta Doubles Amplitudes + I SymI J SymJ A SymA B SymB Value + 1 1 1 1 2 1 5 1 0.608466 + 1 1 1 1 4 1 5 1 0.115315 + 1 1 1 1 5 1 2 1 0.608466 + 1 1 1 1 5 1 4 1 0.115315 + Total Energy, E(EOM-CCSD) = -0.363602529267 + SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=2 NState= 10 LETran= 350. + Discarding MO integrals. + Leave Link 913 at Fri Dec 4 13:00:18 2020, MaxMem= 33554432 cpu: 7.9 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l108.exe) + Variable Step Value + -------- ---- ----------- + 1 43 5.007774 + Leave Link 108 at Fri Dec 4 13:00:18 2020, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe) + --------------------------------------------------------------------------------------------------- + Z-MATRIX (ANGSTROMS AND DEGREES) + CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J + --------------------------------------------------------------------------------------------------- + 1 1 H + 2 2 H 1 2.650000( 1) + --------------------------------------------------------------------------------------------------- + Z-Matrix orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 0.000000 0.000000 2.650000 + --------------------------------------------------------------------- + Symmetry turned off by external request. + Stoichiometry H2 + Framework group D*H[C*(H.H)] + Deg. of freedom 1 + Full point group D*H NOp 8 + Rotational constants (GHZ): 0.0000000 142.8138413 142.8138413 + Leave Link 202 at Fri Dec 4 13:00:18 2020, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) + Standard basis: CC-pVQZ (6D, 10F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + 70 basis functions, 74 primitive gaussians, 70 cartesian basis functions + 1 alpha electrons 1 beta electrons + nuclear repulsion energy 0.1996895127 Hartrees. + IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 + IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 + NAtoms= 2 NActive= 2 NUniq= 2 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 1 integral format. + Two-electron integral symmetry is turned off. + Leave Link 301 at Fri Dec 4 13:00:18 2020, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + NBasis= 70 RedAO= T EigKep= 1.73D-03 NBF= 70 + NBsUse= 70 1.00D-06 EigRej= -1.00D+00 NBFU= 70 + Leave Link 302 at Fri Dec 4 13:00:18 2020, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l308.exe) + Leave Link 308 at Fri Dec 4 13:00:18 2020, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Fri Dec 4 13:00:18 2020, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) + Initial guess from the checkpoint file: "./Gau-33080.chk" + B after Tr= 0.000000 0.000000 0.047243 + Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. + Guess basis will be translated and rotated to current coordinates. + JPrj=2 DoOrth=T DoCkMO=T. + Generating alternative initial guess. + ExpMin= 8.99D-02 ExpMax= 8.26D+01 ExpMxC= 8.26D+01 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 + Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Harris En=-0.965556973327996 + Leave Link 401 at Fri Dec 4 13:00:18 2020, MaxMem= 33554432 cpu: 0.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe) + Closed shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + Two-electron integral symmetry not used. + Keep R1 ints in memory in canonical form, NReq=5071709. + IVT= 34094 IEndB= 34094 NGot= 33554432 MDV= 30431484 + LenX= 30431484 LenY= 30426143 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 2485 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + + Cycle 1 Pass 1 IDiag 1: + E=-0.858179103326632 + DIIS: error= 6.20D-04 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin=-0.858179103326632 IErMin= 1 ErrMin= 6.20D-04 + ErrMax= 6.20D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.75D-06 BMatP= 2.75D-06 + IDIUse=3 WtCom= 9.94D-01 WtEn= 6.20D-03 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 1.385 Goal= None Shift= 0.000 + RMSDP=5.24D-05 MaxDP=1.24D-03 OVMax= 1.89D-03 + + Cycle 2 Pass 1 IDiag 1: + E=-0.858185510476493 Delta-E= -0.000006407150 Rises=F Damp=F + DIIS: error= 9.05D-05 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin=-0.858185510476493 IErMin= 2 ErrMin= 9.05D-05 + ErrMax= 9.05D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.69D-08 BMatP= 2.75D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.170D+00 0.117D+01 + Coeff: -0.170D+00 0.117D+01 + Gap= 0.245 Goal= None Shift= 0.000 + RMSDP=1.69D-05 MaxDP=3.84D-04 DE=-6.41D-06 OVMax= 5.04D-04 + + Cycle 3 Pass 1 IDiag 1: + E=-0.858185825274203 Delta-E= -0.000000314798 Rises=F Damp=F + DIIS: error= 9.20D-06 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin=-0.858185825274203 IErMin= 3 ErrMin= 9.20D-06 + ErrMax= 9.20D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.24D-09 BMatP= 8.69D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.276D-01-0.243D+00 0.122D+01 + Coeff: 0.276D-01-0.243D+00 0.122D+01 + Gap= 0.245 Goal= None Shift= 0.000 + RMSDP=2.90D-06 MaxDP=6.08D-05 DE=-3.15D-07 OVMax= 6.55D-05 + + Cycle 4 Pass 1 IDiag 1: + E=-0.858185829781729 Delta-E= -0.000000004508 Rises=F Damp=F + DIIS: error= 5.91D-07 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin=-0.858185829781729 IErMin= 4 ErrMin= 5.91D-07 + ErrMax= 5.91D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.81D-12 BMatP= 1.24D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.270D-02 0.265D-01-0.171D+00 0.115D+01 + Coeff: -0.270D-02 0.265D-01-0.171D+00 0.115D+01 + Gap= 0.245 Goal= None Shift= 0.000 + RMSDP=1.89D-07 MaxDP=4.10D-06 DE=-4.51D-09 OVMax= 3.14D-06 + + Cycle 5 Pass 1 IDiag 1: + E=-0.858185829794327 Delta-E= -0.000000000013 Rises=F Damp=F + DIIS: error= 2.88D-08 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin=-0.858185829794327 IErMin= 5 ErrMin= 2.88D-08 + ErrMax= 2.88D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.42D-15 BMatP= 4.81D-12 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.268D-03-0.273D-02 0.182D-01-0.144D+00 0.113D+01 + Coeff: 0.268D-03-0.273D-02 0.182D-01-0.144D+00 0.113D+01 + Gap= 0.245 Goal= None Shift= 0.000 + RMSDP=6.73D-09 MaxDP=1.12D-07 DE=-1.26D-11 OVMax= 1.34D-07 + + SCF Done: E(RHF) = -0.858185829794 A.U. after 5 cycles + NFock= 5 Conv=0.67D-08 -V/T= 2.3125 + KE= 6.538517024408D-01 PE=-2.076488456732D+00 EE= 3.647614118213D-01 + Leave Link 502 at Fri Dec 4 13:00:19 2020, MaxMem= 33554432 cpu: 0.3 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) + Range of M.O.s used for correlation: 1 70 + NBasis= 70 NAE= 1 NBE= 1 NFC= 0 NFV= 0 + NROrb= 70 NOA= 1 NOB= 1 NVA= 69 NVB= 69 + + **** Warning!!: The largest alpha MO coefficient is 0.12411049D+02 + + Leave Link 801 at Fri Dec 4 13:00:19 2020, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l914.exe) + RHF ground state + Change in basis so generating new CIS guesses. + MDV= 33554432 DFT=F DoStab=F Mixed=F DoRPA=F DoScal=F NonHer=F + Keep R1, R2, and R3 ints in memory in canonical form, NReq=11207707. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 2485 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Making orbital integer symmetry assigments: + 40 initial guesses have been made. + Convergence on wavefunction: 0.001000000000000 + Davidson Disk Diagonalization: ConvIn= 1.00D-03 SkipCon=T Conv= 1.00D-03. + Max sub-space: 200 roots to seek: 40 dimension of matrix: 138 + Iteration 1 Dimension 40 NMult 0 NNew 40 + CISAX will form 40 AO SS matrices at one time. + NMat= 40 NSing= 40 JSym2X= 0. + New state 7 was old state 8 + New state 8 was old state 7 + Excitation Energies [eV] at current iteration: + Root 1 : 5.588008528827137 + Root 2 : 11.772047203482750 + Root 3 : 12.406937802839520 + Root 4 : 14.504731787724610 + Root 5 : 15.701676039709630 + Root 6 : 15.701676039709650 + Root 7 : 17.268571423630000 + Root 8 : 17.268571423630060 + Root 9 : 21.698868939798790 + Root 10 : 32.315744534004050 + Root 11 : 34.737791624002920 + Root 12 : 50.106677317870240 + Root 13 : 50.106677317870550 + Root 14 : 51.263118624868450 + Root 15 : 51.421033261950220 + Root 16 : 51.824341947931690 + Root 17 : 51.824341947932640 + Root 18 : 56.416307882138000 + Root 19 : 56.416307882138000 + Root 20 : 56.474700040391390 + Root 21 : 56.699964409564260 + Root 22 : 56.699964409564400 + Root 23 : 56.769688413876080 + Root 24 : 56.769697685857590 + Root 25 : 57.546918275354380 + Root 26 : 57.546918275354450 + Root 27 : 64.805313706935310 + Root 28 : 83.394418223282260 + Root 29 : 84.388982903421410 + Root 30 : 119.559083017042500 + Root 31 : 119.559083017046100 + Root 32 : 120.801548011121800 + Root 33 : 120.801548011127200 + Root 34 : 122.254679222698300 + Root 35 : 122.921817206682300 + Root 36 : 162.870631414087900 + Root 37 : 162.870631414088200 + Root 38 : 162.871768001109500 + Root 39 : 162.872224796251800 + Root 40 : 162.872224796252200 + Iteration 2 Dimension 64 NMult 40 NNew 24 + CISAX will form 24 AO SS matrices at one time. + NMat= 24 NSing= 24 JSym2X= 0. + Root 1 has converged. + Root 2 has converged. + Root 3 has converged. + Root 4 has converged. + New state 5 was old state 6 + Root 5 not converged, maximum delta is 0.117950446746534 + New state 6 was old state 5 + Root 6 not converged, maximum delta is 0.117950446746534 + Root 7 not converged, maximum delta is 0.033972253880263 + Root 8 not converged, maximum delta is 0.033972253880263 + Root 9 has converged. + Root 10 has converged. + Excitation Energies [eV] at current iteration: + Root 1 : 5.587970378081609 Change is -0.000038150745528 + Root 2 : 11.772003589965920 Change is -0.000043613516827 + Root 3 : 12.406883133441130 Change is -0.000054669398392 + Root 4 : 14.504706828475590 Change is -0.000024959249024 + Root 5 : 15.701667470027000 Change is -0.000008569682650 + Root 6 : 15.701667470027050 Change is -0.000008569682577 + Root 7 : 17.268562324836290 Change is -0.000009098793712 + Root 8 : 17.268562324836520 Change is -0.000009098793540 + Root 9 : 21.698856289441450 Change is -0.000012650357336 + Root 10 : 32.315630771134680 Change is -0.000113762869375 + Root 11 : 34.737667017189420 Change is -0.000124606813496 + Root 12 : 50.106616345299490 Change is -0.000060972570758 + Root 13 : 50.106616345299740 Change is -0.000060972570806 + Root 14 : 51.263017057127280 Change is -0.000101567741175 + Root 15 : 51.420970628284610 Change is -0.000062633665612 + Root 16 : 51.824266676411480 Change is -0.000075271520200 + Root 17 : 51.824266676412410 Change is -0.000075271520218 + Root 18 : 56.416195153135590 Change is -0.000112729002408 + Root 19 : 56.416195153135590 Change is -0.000112729002408 + Root 20 : 56.474545909184800 Change is -0.000154131206581 + Root 21 : 56.699837822363470 Change is -0.000126587200789 + Root 22 : 56.699837822363770 Change is -0.000126587200632 + Root 23 : 56.769556047760180 Change is -0.000132366115896 + Root 24 : 56.769556054825500 Change is -0.000141631032084 + Root 25 : 57.546778655558160 Change is -0.000139619796218 + Root 26 : 57.546778655558260 Change is -0.000139619796193 + Root 27 : 64.805169876137300 Change is -0.000143830798012 + Root 28 : 83.393780449889660 Change is -0.000637773392599 + Root 29 : 84.388355552709950 Change is -0.000627350711459 + Root 30 : 119.558654838030000 Change is -0.000428179012500 + Root 31 : 119.558654838033700 Change is -0.000428179012403 + Root 32 : 120.801113994975400 Change is -0.000434016146342 + Root 33 : 120.801113994980900 Change is -0.000434016146318 + Root 34 : 122.254254320571800 Change is -0.000424902126438 + Root 35 : 122.921397667449700 Change is -0.000419539232628 + Root 36 : 162.870630273262600 Change is -0.000001140825315 + Root 37 : 162.870630273262700 Change is -0.000001140825484 + Root 38 : 162.871766687165100 Change is -0.000001313944472 + Root 39 : 162.872223811523000 Change is -0.000000984728826 + Root 40 : 162.872223811523200 Change is -0.000000984728995 + Convergence achieved on expansion vectors. + *********************************************************************** + Excited states from singles matrix: + *********************************************************************** + + 1PDM for each excited state written to RWF 633 + Ground to excited state transition densities written to RWF 633 + Ground to excited state transition electric dipole moments (Au): + state X Y Z Dip. S. Osc. + 1 0.0000 0.0000 3.5643 12.7042 1.7392 + 2 0.0000 0.0000 0.0000 0.0000 0.0000 + 3 0.0000 0.0000 0.1455 0.0212 0.0064 + 4 0.0000 0.0000 0.0000 0.0000 0.0000 + 5 -0.5266 1.4190 0.0000 2.2909 0.8813 + 6 1.4190 0.5266 0.0000 2.2909 0.8813 + 7 0.0000 0.0000 0.0000 0.0000 0.0000 + 8 0.0000 0.0000 0.0000 0.0000 0.0000 + 9 0.0000 0.0000 0.6323 0.3999 0.2126 + 10 0.0000 0.0000 0.0000 0.0000 0.0000 + Ground to excited state transition velocity dipole moments (Au): + state X Y Z Dip. S. Osc. + 1 0.0000 0.0000 -0.1982 0.0393 0.1275 + 2 0.0000 0.0000 0.0000 0.0000 0.0000 + 3 0.0000 0.0000 0.1527 0.0233 0.0341 + 4 0.0000 0.0000 0.0000 0.0000 0.0000 + 5 0.2032 -0.5475 0.0000 0.3410 0.3940 + 6 -0.5475 -0.2032 0.0000 0.3410 0.3940 + 7 0.0000 0.0000 0.0000 0.0000 0.0000 + 8 0.0000 0.0000 0.0000 0.0000 0.0000 + 9 0.0000 0.0000 -0.4231 0.1790 0.1497 + 10 0.0000 0.0000 0.0000 0.0000 0.0000 + Ground to excited state transition magnetic dipole moments (Au): + state X Y Z + 1 0.0000 0.0000 0.0000 + 2 0.0000 0.0000 0.0000 + 3 0.0000 0.0000 0.0000 + 4 0.0000 0.0000 0.0000 + 5 1.3708 0.5087 0.0000 + 6 0.5087 -1.3708 0.0000 + 7 -1.2694 -0.1887 0.0000 + 8 -0.1887 1.2694 0.0000 + 9 0.0000 0.0000 0.0000 + 10 0.0000 0.0000 0.0000 + Ground to excited state transition velocity quadrupole moments (Au): + state XX YY ZZ XY XZ YZ + 1 0.0000 0.0000 -0.9926 0.0000 0.0000 0.0000 + 2 -0.8594 -0.8594 -0.4212 0.0000 0.0000 0.0000 + 3 0.0000 0.0000 0.7645 0.0000 0.0000 0.0000 + 4 0.0858 0.0858 2.6775 0.0000 0.0000 0.0000 + 5 0.0000 0.0000 0.0000 0.0000 0.5087 -1.3708 + 6 0.0000 0.0000 0.0000 0.0000 -1.3708 -0.5087 + 7 0.0000 0.0000 0.0000 0.0000 -0.2376 1.5982 + 8 0.0000 0.0000 0.0000 0.0000 1.5982 0.2376 + 9 0.0000 0.0000 -2.1190 0.0000 0.0000 0.0000 + 10 0.0074 0.0074 0.6980 0.0000 0.0000 0.0000 + <0|del|b> * + <0|del|b> * + Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss) + state XX YY ZZ R(velocity) E-M Angle + 1 0.0000 0.0000 0.0000 0.0000 90.00 + 2 0.0000 0.0000 0.0000 0.0000 90.00 + 3 0.0000 0.0000 0.0000 0.0000 90.00 + 4 0.0000 0.0000 0.0000 0.0000 90.00 + 5 0.0000 0.0000 0.0000 0.0000 90.00 + 6 0.0000 0.0000 0.0000 0.0000 90.00 + 7 0.0000 0.0000 0.0000 0.0000 90.00 + 8 0.0000 0.0000 0.0000 0.0000 90.00 + 9 0.0000 0.0000 0.0000 0.0000 90.00 + 10 0.0000 0.0000 0.0000 0.0000 90.00 + 1/2[<0|r|b>* + (<0|rxdel|b>*)*] + Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss) + state XX YY ZZ R(length) + 1 0.0000 0.0000 0.0000 0.0000 + 2 0.0000 0.0000 0.0000 0.0000 + 3 0.0000 0.0000 0.0000 0.0000 + 4 0.0000 0.0000 0.0000 0.0000 + 5 510.4802 -510.4802 0.0000 0.0000 + 6 -510.4802 510.4802 0.0000 0.0000 + 7 0.0000 0.0000 0.0000 0.0000 + 8 0.0000 0.0000 0.0000 0.0000 + 9 0.0000 0.0000 0.0000 0.0000 + 10 0.0000 0.0000 0.0000 0.0000 + 1/2[<0|del|b>* + (<0|r|b>*)*] (Au) + state X Y Z Dip. S. Osc.(frdel) + 1 0.0000 0.0000 -0.7065 0.7065 0.4710 + 2 0.0000 0.0000 0.0000 0.0000 0.0000 + 3 0.0000 0.0000 0.0222 -0.0222 -0.0148 + 4 0.0000 0.0000 0.0000 0.0000 0.0000 + 5 -0.1070 -0.7769 0.0000 0.8839 0.5892 + 6 -0.7769 -0.1070 0.0000 0.8839 0.5892 + 7 0.0000 0.0000 0.0000 0.0000 0.0000 + 8 0.0000 0.0000 0.0000 0.0000 0.0000 + 9 0.0000 0.0000 -0.2676 0.2676 0.1784 + 10 0.0000 0.0000 0.0000 0.0000 0.0000 + + Excitation energies and oscillator strengths: + + Excited state symmetry could not be determined. + Excited State 1: Singlet-?Sym 5.5880 eV 221.88 nm f=1.7392 =0.000 + 1 -> 2 0.69825 + 1 -> 4 -0.10834 + + Excited state symmetry could not be determined. + Excited State 2: Singlet-?Sym 11.7720 eV 105.32 nm f=0.0000 =0.000 + 1 -> 3 0.70468 + + Excited state symmetry could not be determined. + Excited State 3: Singlet-?Sym 12.4069 eV 99.93 nm f=0.0064 =0.000 + 1 -> 2 0.10803 + 1 -> 4 0.69832 + + Excited state symmetry could not be determined. + Excited State 4: Singlet-?Sym 14.5047 eV 85.48 nm f=0.0000 =0.000 + 1 -> 5 0.70456 + + Excited state symmetry could not be determined. + Excited State 5: Singlet-?Sym 15.7017 eV 78.96 nm f=0.8813 =0.000 + 1 -> 6 0.70700 + + Excited state symmetry could not be determined. + Excited State 6: Singlet-?Sym 15.7017 eV 78.96 nm f=0.8813 =0.000 + 1 -> 7 0.70700 + + Excited state symmetry could not be determined. + Excited State 7: Singlet-?Sym 17.2686 eV 71.80 nm f=0.0000 =0.000 + 1 -> 8 0.68143 + 1 -> 9 0.18856 + + Excited state symmetry could not be determined. + Excited State 8: Singlet-?Sym 17.2686 eV 71.80 nm f=0.0000 =0.000 + 1 -> 8 -0.18856 + 1 -> 9 0.68143 + + Excited state symmetry could not be determined. + Excited State 9: Singlet-?Sym 21.6989 eV 57.14 nm f=0.2126 =0.000 + 1 -> 10 0.70580 + + Excited state symmetry could not be determined. + Excited State 10: Singlet-?Sym 32.3156 eV 38.37 nm f=0.0000 =0.000 + 1 -> 11 0.70672 + This state for optimization and/or second-order correction. + Total Energy, E(CIS) = 0.329391800833 + Copying the excited state density for this state as the 1-particle RhoCI density. + SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 10 LETran= 190. + Leave Link 914 at Fri Dec 4 13:00:20 2020, MaxMem= 33554432 cpu: 0.6 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) + Windowed orbitals will be sorted by symmetry type. + Range of M.O.s used for correlation: 1 70 + NBasis= 70 NAE= 1 NBE= 1 NFC= 0 NFV= 0 + NROrb= 70 NOA= 1 NOB= 1 NVA= 69 NVB= 69 + + **** Warning!!: The largest alpha MO coefficient is 0.12411049D+02 + + Leave Link 801 at Fri Dec 4 13:00:20 2020, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe) + Closed-shell transformation, MDV= 33554432 ITran=4 ISComp=1. + Semi-Direct transformation. + ModeAB= 2 MOrb= 1 LenV= 33276033 + LASXX= 166635 LTotXX= 166635 LenRXX= 166635 + LTotAB= 173881 MaxLAS= 173950 LenRXY= 173950 + NonZer= 333270 LenScr= 917504 LnRSAI= 0 + LnScr1= 0 LExtra= 0 Total= 1258089 + MaxDsk= -1 SrtSym= F ITran= 4 + DoSDTr: NPSUse= 1 + JobTyp=0 Pass 1: I= 1 to 1. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Complete sort for second half transformation. + Second half transformation complete. + Spin components of T(2) and E(2): + alpha-alpha T2 = 0.0000000000D+00 E2= 0.0000000000D+00 + alpha-beta T2 = 0.1267052248D+00 E2= -0.7815342580D-01 + beta-beta T2 = 0.0000000000D+00 E2= 0.0000000000D+00 + ANorm= 0.1061463718D+01 + E2 = -0.7815342580D-01 EUMP2 = -0.93633925559397D+00 + Leave Link 804 at Fri Dec 4 13:00:20 2020, MaxMem= 33554432 cpu: 0.3 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe) + CIDS: MDV= 33554432. + IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0 + Using DD3R+UMP44R for 1st iteration, S=T. + Using DD4RQ for 2nd and later iterations. + Keep R2 and R3 ints in memory in canonical form, NReq=8119048. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 2485 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Coupled Cluster theory with single and double substitutions + =========================================================== + Iterations= 50 Convergence= 0.100D-07 + Iteration Nr. 1 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + MP4(R+Q)= 0.99024474D-02 + Maximum subspace dimension= 5 + Norm of the A-vectors is 1.9997116D-01 conv= 1.00D-06. + RLE energy= -0.1182828770 + E3= -0.36649329D-01 EUMP3= -0.97298858501D+00 + E4(DQ)= -0.20947761D-01 UMP4(DQ)= -0.99393634612D+00 + E4(SDQ)= -0.26807586D-01 UMP4(SDQ)= -0.99979617069D+00 + VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: + DE(Corr)= -0.10466933 E(Corr)= -0.96285515948 + NORM(A)= 0.11870653D+01 + Iteration Nr. 2 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Norm of the A-vectors is 9.5935813D-02 conv= 1.00D-06. + RLE energy= -0.1573420734 + DE(Corr)= -0.13536992 E(CORR)= -0.99355575408 Delta=-3.07D-02 + NORM(A)= 0.13315585D+01 + Iteration Nr. 3 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Norm of the A-vectors is 5.4053859D-02 conv= 1.00D-06. + RLE energy= -0.1389935768 + DE(Corr)= -0.14771873 E(CORR)= -1.0059045632 Delta=-1.23D-02 + NORM(A)= 0.12600317D+01 + Iteration Nr. 4 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Norm of the A-vectors is 2.3550080D-02 conv= 1.00D-06. + RLE energy= -0.1471695450 + DE(Corr)= -0.14301349 E(CORR)= -1.0011993203 Delta= 4.71D-03 + NORM(A)= 0.12924881D+01 + Iteration Nr. 5 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Norm of the A-vectors is 8.1731212D-03 conv= 1.00D-06. + RLE energy= -0.1451811401 + DE(Corr)= -0.14589368 E(CORR)= -1.0040795094 Delta=-2.88D-03 + NORM(A)= 0.12841458D+01 + Iteration Nr. 6 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Norm of the A-vectors is 1.6189309D-04 conv= 1.00D-06. + RLE energy= -0.1451814866 + DE(Corr)= -0.14516885 E(CORR)= -1.0033546843 Delta= 7.25D-04 + NORM(A)= 0.12841635D+01 + Iteration Nr. 7 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Norm of the A-vectors is 2.4165601D-05 conv= 1.00D-06. + RLE energy= -0.1451793765 + DE(Corr)= -0.14518311 E(CORR)= -1.0033689406 Delta=-1.43D-05 + NORM(A)= 0.12841515D+01 + Iteration Nr. 8 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Norm of the A-vectors is 1.9279800D-05 conv= 1.00D-06. + RLE energy= -0.1451851039 + DE(Corr)= -0.14518255 E(CORR)= -1.0033683769 Delta= 5.64D-07 + NORM(A)= 0.12841739D+01 + Iteration Nr. 9 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Norm of the A-vectors is 4.3613951D-06 conv= 1.00D-06. + RLE energy= -0.1451837849 + DE(Corr)= -0.14518439 E(CORR)= -1.0033702178 Delta=-1.84D-06 + NORM(A)= 0.12841687D+01 + Iteration Nr. 10 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Norm of the A-vectors is 1.2866483D-06 conv= 1.00D-06. + RLE energy= -0.1451841483 + DE(Corr)= -0.14518401 E(CORR)= -1.0033698365 Delta= 3.81D-07 + NORM(A)= 0.12841701D+01 + Iteration Nr. 11 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Norm of the A-vectors is 1.9432270D-07 conv= 1.00D-06. + RLE energy= -0.1451841064 + DE(Corr)= -0.14518412 E(CORR)= -1.0033699480 Delta=-1.12D-07 + NORM(A)= 0.12841699D+01 + Iteration Nr. 12 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Norm of the A-vectors is 1.8180639D-08 conv= 1.00D-06. + RLE energy= -0.1451841046 + DE(Corr)= -0.14518410 E(CORR)= -1.0033699341 Delta= 1.39D-08 + NORM(A)= 0.12841699D+01 + Iteration Nr. 13 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Norm of the A-vectors is 6.1122183D-09 conv= 1.00D-06. + RLE energy= -0.1451841037 + DE(Corr)= -0.14518410 E(CORR)= -1.0033699336 Delta= 4.79D-10 + NORM(A)= 0.12841699D+01 + CI/CC converged in 13 iterations to DelEn= 4.79D-10 Conv= 1.00D-08 ErrA1= 6.11D-09 Conv= 1.00D-06 + Dominant configurations: + *********************** + Spin Case I J A B Value + AA 1 3 0.119145D+00 + ABAB 1 1 2 2 -0.749516D+00 + ABAB 1 1 2 4 -0.146829D+00 + ABAB 1 1 4 2 -0.146829D+00 + Largest amplitude= 7.50D-01 + + Z-AMPLITUDE ITERATIONS + + + ====================================== + + EOM-CCSD + + ====================================== + + Processing Closed Shell Singlets + + ***************************************************** + Starting Irrep 1 + Dimension of the space: + Singles AA= 69, Singles BB= 69, Doubles AA= 0, + Doubles AB= 4761, Doubles BB= 0, Total= 4830 + EnOnly = T DoTwo = F, DoSame = F, DoRgt = T, DoLft = F, DoTrip = F, + MSek = 10, InMSek = 10, MConv = 10, MaxMI = 200, Conv = 1.00D-05 + + Right Eigenvector. + + Vector Nr. 1 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 2 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 3 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 4 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 5 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 6 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 7 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 8 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 9 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 10 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 10, NOld= 0, NNew= 10 + Right eigenvalues (eV) at iteration 1 + Root 1 = 9.744352961456 + Root 2 = 15.457697147952 + Root 3 = 16.488274492998 + Root 4 = 18.247934137684 + Root 5 = 19.469199901148 + Root 6 = 19.469199901148 + Root 7 = 21.096973130416 + Root 8 = 21.096973130416 + Root 9 = 25.578935478443 + Root 10 = 36.310214334501 + Right complex eigenvalues found among the MSek states: 2 + Norms of the Right Residuals + Root I= 1 Norm= 4.41D-01 Max= 9.57D-02 + Root I= 2 Norm= 4.26D-01 Max= 1.52D-01 + Root I= 3 Norm= 4.72D-01 Max= 1.34D-01 + Root I= 4 Norm= 3.51D-01 Max= 1.36D-01 + Root I= 5 Norm= 3.71D-01 Max= 1.46D-01 + Root I= 6 Norm= 3.71D-01 Max= 1.70D-01 + Root I= 7 Norm= 3.85D-01 Max= 1.33D-01 + Root I= 8 Norm= 3.60D-01 Max= 1.56D-01 + Root I= 9 Norm= 3.92D-01 Max= 1.51D-01 + Root I= 10 Norm= 5.56D-01 Max= 1.79D-01 + Root I= 11 Norm= 8.72D-01 Max= 6.55D-01 + Root I= 12 Norm= 8.72D-01 Max= 7.89D-01 + New vectors created: 12 + + Right Eigenvector. + + Vector Nr. 11 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 12 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 13 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 14 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 15 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 16 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 17 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 18 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 19 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 20 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 21 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 22 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 22, NOld= 10, NNew= 12 + Right eigenvalues (eV) at iteration 2 + Root 1 = 8.255876868285 + Root 2 = 9.401671768214 + Root 3 = 13.364298909277 + Root 4 = 14.979275057208 + Root 5 = 16.647426520211 + Root 6 = 16.647426520211 + Root 7 = 16.864988884595 + Root 8 = 16.864988884595 + Root 9 = 17.316694017754 + Root 10 = 17.687513168839 + Right complex eigenvalues found among the MSek states: 2 + Norms of the Right Residuals + Root I= 1 Norm= 1.60D-01 Max= 3.71D-02 + Root I= 2 Norm= 2.27D-01 Max= 6.59D-02 + Root I= 3 Norm= 2.30D-01 Max= 6.40D-02 + Root I= 4 Norm= 3.45D-01 Max= 9.58D-02 + Root I= 5 Norm= 1.16D-01 Max= 5.28D-02 + Root I= 6 Norm= 1.16D-01 Max= 6.08D-02 + Root I= 7 Norm= 2.61D-01 Max= 5.04D-02 + Root I= 8 Norm= 2.63D-01 Max= 5.05D-02 + Root I= 9 Norm= 2.01D-01 Max= 5.08D-02 + Root I= 10 Norm= 1.71D-01 Max= 4.07D-02 + Root I= 11 Norm= 7.30D-01 Max= 3.86D-01 + Root I= 12 Norm= 7.30D-01 Max= 5.27D-01 + New vectors created: 12 + + Right Eigenvector. + + Vector Nr. 23 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 24 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 25 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 26 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 27 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 28 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 29 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 30 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 31 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 32 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 33 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 34 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 34, NOld= 22, NNew= 12 + Right eigenvalues (eV) at iteration 3 + Root 1 = 8.161256894003 + Root 2 = 8.481176440979 + Root 3 = 12.928156802794 + Root 4 = 13.362391576350 + Root 5 = 16.298587848292 + Root 6 = 16.298587848292 + Root 7 = 16.425415503565 + Root 8 = 16.425415503565 + Root 9 = 17.006413825511 + Root 10 = 17.297902328236 + Right complex eigenvalues found among the MSek states: 2 + Norms of the Right Residuals + Root I= 1 Norm= 3.08D-02 Max= 6.18D-03 + Root I= 2 Norm= 1.08D-01 Max= 1.71D-02 + Root I= 3 Norm= 5.89D-02 Max= 1.16D-02 + Root I= 4 Norm= 1.72D-01 Max= 3.29D-02 + Root I= 5 Norm= 5.65D-02 Max= 9.88D-03 + Root I= 6 Norm= 5.58D-02 Max= 8.89D-03 + Root I= 7 Norm= 2.76D-02 Max= 7.80D-03 + Root I= 8 Norm= 2.76D-02 Max= 7.48D-03 + Root I= 9 Norm= 7.60D-02 Max= 1.17D-02 + Root I= 10 Norm= 4.71D-02 Max= 8.40D-03 + Root I= 11 Norm= 6.23D-01 Max= 3.92D-01 + Root I= 12 Norm= 6.23D-01 Max= 3.70D-01 + New vectors created: 12 + + Right Eigenvector. + + Vector Nr. 35 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 36 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 37 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 38 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 39 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 40 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 41 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 42 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 43 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 44 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 45 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 46 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 46, NOld= 34, NNew= 12 + Right eigenvalues (eV) at iteration 4 + Root 1 = 8.160177669050 + Root 2 = 8.354579146763 + Root 3 = 12.913960349033 + Root 4 = 13.166316562268 + Root 5 = 16.266064905035 + Root 6 = 16.266064905035 + Root 7 = 16.407133411640 + Root 8 = 16.407133411640 + Root 9 = 16.985166114693 + Root 10 = 17.268535741257 + Right complex eigenvalues found among the MSek states: 2 + Norms of the Right Residuals + Root I= 1 Norm= 4.20D-03 Max= 9.29D-04 + Root I= 2 Norm= 1.94D-02 Max= 3.20D-03 + Root I= 3 Norm= 1.14D-02 Max= 2.32D-03 + Root I= 4 Norm= 3.93D-02 Max= 6.93D-03 + Root I= 5 Norm= 1.63D-02 Max= 3.38D-03 + Root I= 6 Norm= 1.63D-02 Max= 3.13D-03 + Root I= 7 Norm= 7.39D-03 Max= 1.74D-03 + Root I= 8 Norm= 7.39D-03 Max= 1.81D-03 + Root I= 9 Norm= 1.84D-02 Max= 3.39D-03 + Root I= 10 Norm= 1.62D-02 Max= 2.34D-03 + Root I= 11 Norm= 7.13D-01 Max= 5.01D-01 + Root I= 12 Norm= 7.13D-01 Max= 3.56D-01 + New vectors created: 12 + + Right Eigenvector. + + Vector Nr. 47 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 48 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 49 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 50 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 51 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 52 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 53 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 54 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 55 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 56 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 57 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 58 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 58, NOld= 46, NNew= 12 + Right eigenvalues (eV) at iteration 5 + Root 1 = 8.160282872029 + Root 2 = 8.342293637535 + Root 3 = 12.909262902330 + Root 4 = 13.132764570508 + Root 5 = 16.252038784957 + Root 6 = 16.252038784957 + Root 7 = 16.403097202489 + Root 8 = 16.403097202489 + Root 9 = 16.978974815728 + Root 10 = 17.261986022147 + Right complex eigenvalues found among the MSek states: 2 + Norms of the Right Residuals + Root I= 1 Norm= 5.60D-04 Max= 9.83D-05 + Root I= 2 Norm= 3.81D-03 Max= 7.70D-04 + Root I= 3 Norm= 1.79D-03 Max= 4.17D-04 + Root I= 4 Norm= 9.31D-03 Max= 1.51D-03 + Root I= 5 Norm= 3.44D-03 Max= 5.60D-04 + Root I= 6 Norm= 3.29D-03 Max= 5.31D-04 + Root I= 7 Norm= 1.08D-03 Max= 3.15D-04 + Root I= 8 Norm= 1.08D-03 Max= 3.03D-04 + Root I= 9 Norm= 7.22D-03 Max= 3.13D-03 + Root I= 10 Norm= 3.37D-03 Max= 5.68D-04 + Root I= 11 Norm= 6.23D-01 Max= 4.39D-01 + Root I= 12 Norm= 6.23D-01 Max= 4.31D-01 + New vectors created: 12 + + Right Eigenvector. + + Vector Nr. 59 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 60 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 61 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 62 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 63 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 64 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 65 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 66 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 67 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 68 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 69 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 70 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 70, NOld= 58, NNew= 12 + Right eigenvalues (eV) at iteration 6 + Root 1 = 8.160276398422 + Root 2 = 8.340710980110 + Root 3 = 12.908684634527 + Root 4 = 13.128701521227 + Root 5 = 16.251106744994 + Root 6 = 16.251106745003 + Root 7 = 16.402874092129 + Root 8 = 16.402874092129 + Root 9 = 16.973761940820 + Root 10 = 17.262514942422 + Norms of the Right Residuals + Root I= 1 Norm= 6.76D-05 Max= 1.07D-05 + Root I= 2 Norm= 6.14D-04 Max= 1.08D-04 + Root I= 3 Norm= 2.73D-04 Max= 4.45D-05 + Root I= 4 Norm= 1.83D-03 Max= 2.54D-04 + Root I= 5 Norm= 8.34D-04 Max= 1.47D-04 + Root I= 6 Norm= 8.37D-04 Max= 1.53D-04 + Root I= 7 Norm= 1.24D-04 Max= 1.67D-05 + Root I= 8 Norm= 1.24D-04 Max= 1.66D-05 + Root I= 9 Norm= 2.16D-03 Max= 3.79D-04 + Root I= 10 Norm= 5.80D-04 Max= 1.04D-04 + New vectors created: 10 + + Right Eigenvector. + + Vector Nr. 71 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 72 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 73 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 74 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 75 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 76 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 77 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 78 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 79 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 80 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 80, NOld= 70, NNew= 10 + Right eigenvalues (eV) at iteration 7 + Root 1 = 8.160276250501 + Root 2 = 8.340613002769 + Root 3 = 12.908644459418 + Root 4 = 13.128343562478 + Root 5 = 16.251016008438 + Root 6 = 16.251016008438 + Root 7 = 16.402904590229 + Root 8 = 16.402904590229 + Root 9 = 16.972812813606 + Root 10 = 17.262580855117 + Norms of the Right Residuals + Root I= 1 Norm= 6.79D-06 Max= 9.88D-07 + Root I= 2 Norm= 6.37D-05 Max= 1.37D-05 + Root I= 3 Norm= 3.12D-05 Max= 5.61D-06 + Root I= 4 Norm= 2.35D-04 Max= 5.93D-05 + Root I= 5 Norm= 7.79D-05 Max= 1.09D-05 + Root I= 6 Norm= 7.21D-05 Max= 1.01D-05 + Root I= 7 Norm= 1.88D-05 Max= 3.82D-06 + Root I= 8 Norm= 1.88D-05 Max= 3.88D-06 + Root I= 9 Norm= 4.69D-04 Max= 1.14D-04 + Root I= 10 Norm= 7.50D-05 Max= 1.25D-05 + New vectors created: 9 + + Right Eigenvector. + + Vector Nr. 81 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 82 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 83 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 84 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 85 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 86 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 87 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 88 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 89 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 89, NOld= 80, NNew= 9 + Right eigenvalues (eV) at iteration 8 + Root 1 = 8.160276237147 + Root 2 = 8.340612749255 + Root 3 = 12.908643406283 + Root 4 = 13.128350957820 + Root 5 = 16.251011235659 + Root 6 = 16.251011235659 + Root 7 = 16.402906923924 + Root 8 = 16.402906924067 + Root 9 = 16.972698254406 + Root 10 = 17.262579250103 + Norms of the Right Residuals + Root I= 1 Norm= 4.66D-06 Max= 9.04D-07 + Root I= 2 Norm= 8.78D-06 Max= 1.92D-06 + Root I= 3 Norm= 3.58D-06 Max= 7.02D-07 + Root I= 4 Norm= 3.75D-05 Max= 6.85D-06 + Root I= 5 Norm= 1.29D-05 Max= 2.44D-06 + Root I= 6 Norm= 1.30D-05 Max= 1.90D-06 + Root I= 7 Norm= 4.03D-06 Max= 7.48D-07 + Root I= 8 Norm= 4.03D-06 Max= 7.55D-07 + Root I= 9 Norm= 7.79D-05 Max= 1.95D-05 + Root I= 10 Norm= 9.85D-06 Max= 1.53D-06 + New vectors created: 6 + + Right Eigenvector. + + Vector Nr. 90 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 91 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 92 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 93 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 94 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 95 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 95, NOld= 89, NNew= 6 + Right eigenvalues (eV) at iteration 9 + Root 1 = 8.160276237147 + Root 2 = 8.340613251541 + Root 3 = 12.908643406283 + Root 4 = 13.128356326621 + Root 5 = 16.251012059910 + Root 6 = 16.251012060259 + Root 7 = 16.402907528032 + Root 8 = 16.402907528389 + Root 9 = 16.972693351945 + Root 10 = 17.262579250103 + Norms of the Right Residuals + Root I= 1 Norm= 4.66D-06 Max= 9.04D-07 + Root I= 2 Norm= 2.29D-06 Max= 4.88D-07 + Root I= 3 Norm= 3.58D-06 Max= 7.02D-07 + Root I= 4 Norm= 6.80D-06 Max= 1.10D-06 + Root I= 5 Norm= 3.60D-06 Max= 5.10D-07 + Root I= 6 Norm= 3.60D-06 Max= 5.43D-07 + Root I= 7 Norm= 8.43D-07 Max= 1.34D-07 + Root I= 8 Norm= 8.33D-07 Max= 1.40D-07 + Root I= 9 Norm= 1.67D-05 Max= 3.72D-06 + Root I= 10 Norm= 9.85D-06 Max= 1.53D-06 + New vectors created: 6 + + Right Eigenvector. + + Vector Nr. 96 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 97 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 98 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 99 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 100 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 101 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 101, NOld= 95, NNew= 6 + Right eigenvalues (eV) at iteration 10 + Root 1 = 8.160276237147 + Root 2 = 8.340613257000 + Root 3 = 12.908643406283 + Root 4 = 13.128357178095 + Root 5 = 16.251012409528 + Root 6 = 16.251012412087 + Root 7 = 16.402907458748 + Root 8 = 16.402907461513 + Root 9 = 16.972692105416 + Root 10 = 17.262579250103 + Norms of the Right Residuals + Root I= 1 Norm= 4.66D-06 Max= 9.04D-07 + Root I= 2 Norm= 1.99D-06 Max= 3.84D-07 + Root I= 3 Norm= 3.58D-06 Max= 7.02D-07 + Root I= 4 Norm= 1.09D-06 Max= 1.99D-07 + Root I= 5 Norm= 5.47D-07 Max= 1.36D-07 + Root I= 6 Norm= 5.29D-07 Max= 1.30D-07 + Root I= 7 Norm= 1.48D-07 Max= 2.24D-08 + Root I= 8 Norm= 2.42D-07 Max= 3.20D-08 + Root I= 9 Norm= 2.68D-06 Max= 4.51D-07 + Root I= 10 Norm= 9.85D-06 Max= 1.53D-06 + New vectors created: 4 + + Right Eigenvector. + + Vector Nr. 102 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 103 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 104 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 105 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 105, NOld= 101, NNew= 4 + Right eigenvalues (eV) at iteration 11 + Root 1 = 8.160276237147 + Root 2 = 8.340613257000 + Root 3 = 12.908643406283 + Root 4 = 13.128357178095 + Root 5 = 16.251012487160 + Root 6 = 16.251012487160 + Root 7 = 16.402907454996 + Root 8 = 16.402907454996 + Root 9 = 16.972692105416 + Root 10 = 17.262579250103 + Norms of the Right Residuals + Root I= 1 Norm= 4.66D-06 Max= 9.04D-07 + Root I= 2 Norm= 1.99D-06 Max= 3.84D-07 + Root I= 3 Norm= 3.58D-06 Max= 7.02D-07 + Root I= 4 Norm= 1.09D-06 Max= 1.99D-07 + Root I= 5 Norm= 1.76D-07 Max= 3.02D-08 + Root I= 6 Norm= 1.59D-07 Max= 1.96D-08 + Root I= 7 Norm= 1.45D-07 Max= 2.30D-08 + Root I= 8 Norm= 1.07D-07 Max= 1.77D-08 + Root I= 9 Norm= 2.68D-06 Max= 4.51D-07 + Root I= 10 Norm= 9.85D-06 Max= 1.53D-06 + New vectors created: 3 + + Right Eigenvector. + + Vector Nr. 106 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 107 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 108 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 108, NOld= 105, NNew= 3 + Right eigenvalues (eV) at iteration 12 + Root 1 = 8.160276237147 + Root 2 = 8.340613257000 + Root 3 = 12.908643406283 + Root 4 = 13.128357178095 + Root 5 = 16.251012502291 + Root 6 = 16.251012502291 + Root 7 = 16.402907453276 + Root 8 = 16.402907455594 + Root 9 = 16.972692105416 + Root 10 = 17.262579250103 + Norms of the Right Residuals + Root I= 1 Norm= 4.66D-06 Max= 9.04D-07 + Root I= 2 Norm= 1.99D-06 Max= 3.84D-07 + Root I= 3 Norm= 3.58D-06 Max= 7.02D-07 + Root I= 4 Norm= 1.09D-06 Max= 1.99D-07 + Root I= 5 Norm= 1.54D-07 Max= 2.61D-08 + Root I= 6 Norm= 1.42D-07 Max= 2.17D-08 + Root I= 7 Norm= 1.28D-07 Max= 2.07D-08 + Root I= 8 Norm= 1.64D-07 Max= 2.74D-08 + Root I= 9 Norm= 2.68D-06 Max= 4.51D-07 + Root I= 10 Norm= 9.85D-06 Max= 1.53D-06 + New vectors created: 3 + + Right Eigenvector. + + Vector Nr. 109 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 110 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 111 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 111, NOld= 108, NNew= 3 + Right eigenvalues (eV) at iteration 13 + Root 1 = 8.160276237147 + Root 2 = 8.340613257000 + Root 3 = 12.908643406283 + Root 4 = 13.128357178095 + Root 5 = 16.251012503514 + Root 6 = 16.251012503514 + Root 7 = 16.402907453244 + Root 8 = 16.402907454641 + Root 9 = 16.972692105416 + Root 10 = 17.262579250103 + Norms of the Right Residuals + Root I= 1 Norm= 4.66D-06 Max= 9.04D-07 + Root I= 2 Norm= 1.99D-06 Max= 3.84D-07 + Root I= 3 Norm= 3.58D-06 Max= 7.02D-07 + Root I= 4 Norm= 1.09D-06 Max= 1.99D-07 + Root I= 5 Norm= 1.52D-07 Max= 1.99D-08 + Root I= 6 Norm= 1.41D-07 Max= 2.56D-08 + Root I= 7 Norm= 1.42D-07 Max= 2.45D-08 + Root I= 8 Norm= 1.68D-07 Max= 2.94D-08 + Root I= 9 Norm= 2.68D-06 Max= 4.51D-07 + Root I= 10 Norm= 9.85D-06 Max= 1.53D-06 + New vectors created: 2 + + Right Eigenvector. + + Vector Nr. 112 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 113 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 113, NOld= 111, NNew= 2 + Right eigenvalues (eV) at iteration 14 + Root 1 = 8.160276237147 + Root 2 = 8.340613257000 + Root 3 = 12.908643406283 + Root 4 = 13.128357178095 + Root 5 = 16.251012503789 + Root 6 = 16.251012503789 + Root 7 = 16.402907452995 + Root 8 = 16.402907454445 + Root 9 = 16.972692105416 + Root 10 = 17.262579250103 + Norms of the Right Residuals + Root I= 1 Norm= 4.66D-06 Max= 9.04D-07 + Root I= 2 Norm= 1.99D-06 Max= 3.84D-07 + Root I= 3 Norm= 3.58D-06 Max= 7.02D-07 + Root I= 4 Norm= 1.09D-06 Max= 1.99D-07 + Root I= 5 Norm= 1.47D-07 Max= 2.86D-08 + Root I= 6 Norm= 1.59D-07 Max= 2.02D-08 + Root I= 7 Norm= 1.28D-07 Max= 2.25D-08 + Root I= 8 Norm= 1.49D-07 Max= 2.68D-08 + Root I= 9 Norm= 2.68D-06 Max= 4.51D-07 + Root I= 10 Norm= 9.85D-06 Max= 1.53D-06 + New vectors created: 2 + + Right Eigenvector. + + Vector Nr. 114 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 115 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 115, NOld= 113, NNew= 2 + Right eigenvalues (eV) at iteration 15 + Root 1 = 8.160276237147 + Root 2 = 8.340613257000 + Root 3 = 12.908643406283 + Root 4 = 13.128357178095 + Root 5 = 16.251012503889 + Root 6 = 16.251012504387 + Root 7 = 16.402907452995 + Root 8 = 16.402907454445 + Root 9 = 16.972692105416 + Root 10 = 17.262579250103 + Norms of the Right Residuals + Root I= 1 Norm= 4.66D-06 Max= 9.04D-07 + Root I= 2 Norm= 1.99D-06 Max= 3.84D-07 + Root I= 3 Norm= 3.58D-06 Max= 7.02D-07 + Root I= 4 Norm= 1.09D-06 Max= 1.99D-07 + Root I= 5 Norm= 1.91D-07 Max= 3.45D-08 + Root I= 6 Norm= 1.96D-07 Max= 3.87D-08 + Root I= 7 Norm= 1.28D-07 Max= 2.25D-08 + Root I= 8 Norm= 1.49D-07 Max= 2.68D-08 + Root I= 9 Norm= 2.68D-06 Max= 4.51D-07 + Root I= 10 Norm= 9.85D-06 Max= 1.53D-06 + New vectors created: 2 + + Right Eigenvector. + + Vector Nr. 116 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 117 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 117, NOld= 115, NNew= 2 + Right eigenvalues (eV) at iteration 16 + Root 1 = 8.160276237147 + Root 2 = 8.340613257000 + Root 3 = 12.908643406283 + Root 4 = 13.128357178095 + Root 5 = 16.251012504740 + Root 6 = 16.251012504740 + Root 7 = 16.402907452995 + Root 8 = 16.402907454445 + Root 9 = 16.972692105416 + Root 10 = 17.262579250103 + Norms of the Right Residuals + Root I= 1 Norm= 4.66D-06 Max= 9.04D-07 + Root I= 2 Norm= 1.99D-06 Max= 3.84D-07 + Root I= 3 Norm= 3.58D-06 Max= 7.02D-07 + Root I= 4 Norm= 1.09D-06 Max= 1.99D-07 + Root I= 5 Norm= 1.34D-07 Max= 1.89D-08 + Root I= 6 Norm= 1.12D-07 Max= 1.47D-08 + Root I= 7 Norm= 1.28D-07 Max= 2.25D-08 + Root I= 8 Norm= 1.49D-07 Max= 2.68D-08 + Root I= 9 Norm= 2.68D-06 Max= 4.51D-07 + Root I= 10 Norm= 9.85D-06 Max= 1.53D-06 + New vectors created: 0 + Final Eigenvalues for Irrep 1: + Root Hartree eV nm + 1 0.299884646771 8.160276237147 151.936262865216 + 2 0.306511910595 8.340613257000 148.651164754508 + 3 0.474383936975 12.908643406283 96.047418492985 + 4 0.482458269870 13.128357178095 94.439986557397 + 5 0.597213746572 16.251012504740 76.293207888330 + 6 0.597213746572 16.251012504740 76.293207888330 + 7 0.602795783452 16.402907452995 75.586714061086 + 8 0.602795783505 16.402907454445 75.586714054406 + 9 0.623734985050 16.972692105416 73.049217396949 + 10 0.634388142059 17.262579250103 71.822516059561 + + ============================================== + + EOM-CCSD transition properties + + ============================================== + + Excitation energies and oscillator strengths: + + ---------------------------------------------- + Excited State 1: Singlet-A 8.1603 eV 151.94 nm f=? + Right Eigenvector + Alpha Singles Amplitudes + I SymI A SymA Value + 1 1 2 1 -0.655749 + Beta Singles Amplitudes + I SymI A SymA Value + 1 1 2 1 -0.655749 + Alpha-Beta Doubles Amplitudes + I SymI J SymJ A SymA B SymB Value + 1 1 1 1 2 1 3 1 0.178159 + 1 1 1 1 2 1 5 1 0.161027 + 1 1 1 1 3 1 2 1 0.178159 + 1 1 1 1 5 1 2 1 0.161027 + + ---------------------------------------------- + Excited State 2: Singlet-A 8.3406 eV 148.65 nm f=? + Right Eigenvector + Alpha Singles Amplitudes + I SymI A SymA Value + 1 1 3 1 -0.190577 + 1 1 5 1 -0.118545 + Beta Singles Amplitudes + I SymI A SymA Value + 1 1 3 1 -0.190577 + 1 1 5 1 -0.118545 + Alpha-Beta Doubles Amplitudes + I SymI J SymJ A SymA B SymB Value + 1 1 1 1 2 1 2 1 0.932415 + + ---------------------------------------------- + Excited State 3: Singlet-A 12.9086 eV 96.05 nm f=? + Right Eigenvector + Alpha Singles Amplitudes + I SymI A SymA Value + 1 1 4 1 0.530282 + Beta Singles Amplitudes + I SymI A SymA Value + 1 1 4 1 0.530282 + Alpha-Beta Doubles Amplitudes + I SymI J SymJ A SymA B SymB Value + 1 1 1 1 2 1 3 1 -0.442879 + 1 1 1 1 3 1 2 1 -0.442879 + + ---------------------------------------------- + Excited State 4: Singlet-A 13.1284 eV 94.44 nm f=? + Right Eigenvector + Alpha Singles Amplitudes + I SymI A SymA Value + 1 1 3 1 -0.513867 + Beta Singles Amplitudes + I SymI A SymA Value + 1 1 3 1 -0.513867 + Alpha-Beta Doubles Amplitudes + I SymI J SymJ A SymA B SymB Value + 1 1 1 1 2 1 2 1 -0.254857 + 1 1 1 1 2 1 4 1 0.416781 + 1 1 1 1 4 1 2 1 0.416781 + 1 1 1 1 4 1 4 1 0.183114 + + ---------------------------------------------- + Excited State 5: Singlet-A 16.2510 eV 76.29 nm f=? + Right Eigenvector + Alpha Singles Amplitudes + I SymI A SymA Value + 1 1 8 1 0.193668 + 1 1 9 1 -0.435009 + Beta Singles Amplitudes + I SymI A SymA Value + 1 1 8 1 0.193668 + 1 1 9 1 -0.435009 + Alpha-Beta Doubles Amplitudes + I SymI J SymJ A SymA B SymB Value + 1 1 1 1 2 1 6 1 -0.185796 + 1 1 1 1 2 1 7 1 0.477610 + 1 1 1 1 6 1 2 1 -0.185796 + 1 1 1 1 7 1 2 1 0.477610 + + ---------------------------------------------- + Excited State 6: Singlet-A 16.2510 eV 76.29 nm f=? + Right Eigenvector + Alpha Singles Amplitudes + I SymI A SymA Value + 1 1 8 1 -0.416990 + 1 1 9 1 -0.229911 + Beta Singles Amplitudes + I SymI A SymA Value + 1 1 8 1 -0.416990 + 1 1 9 1 -0.229911 + Alpha-Beta Doubles Amplitudes + I SymI J SymJ A SymA B SymB Value + 1 1 1 1 2 1 6 1 0.460106 + 1 1 1 1 2 1 7 1 0.225686 + 1 1 1 1 6 1 2 1 0.460106 + 1 1 1 1 7 1 2 1 0.225686 + + ---------------------------------------------- + Excited State 7: Singlet-A 16.4029 eV 75.59 nm f=? + Right Eigenvector + Alpha Singles Amplitudes + I SymI A SymA Value + 1 1 6 1 0.423650 + 1 1 7 1 -0.390163 + Beta Singles Amplitudes + I SymI A SymA Value + 1 1 6 1 0.423650 + 1 1 7 1 -0.390163 + Alpha-Beta Doubles Amplitudes + I SymI J SymJ A SymA B SymB Value + 1 1 1 1 2 1 8 1 -0.306739 + 1 1 1 1 2 1 9 1 0.256487 + 1 1 1 1 8 1 2 1 -0.306739 + 1 1 1 1 9 1 2 1 0.256487 + + ---------------------------------------------- + Excited State 8: Singlet-A 16.4029 eV 75.59 nm f=? + Right Eigenvector + Alpha Singles Amplitudes + I SymI A SymA Value + 1 1 7 1 0.570231 + Beta Singles Amplitudes + I SymI A SymA Value + 1 1 7 1 0.570231 + Alpha-Beta Doubles Amplitudes + I SymI J SymJ A SymA B SymB Value + 1 1 1 1 2 1 9 1 -0.398113 + 1 1 1 1 9 1 2 1 -0.398113 + + ---------------------------------------------- + Excited State 9: Singlet-A 16.9727 eV 73.05 nm f=? + Right Eigenvector + Alpha Singles Amplitudes + I SymI A SymA Value + 1 1 5 1 -0.635923 + Beta Singles Amplitudes + I SymI A SymA Value + 1 1 5 1 -0.635923 + Alpha-Beta Doubles Amplitudes + I SymI J SymJ A SymA B SymB Value + 1 1 1 1 2 1 2 1 -0.221331 + 1 1 1 1 2 1 10 1 0.248346 + 1 1 1 1 10 1 2 1 0.248346 + + ---------------------------------------------- + Excited State 10: Singlet-A 17.2626 eV 71.82 nm f=? + Right Eigenvector + Alpha Singles Amplitudes + I SymI A SymA Value + 1 1 2 1 0.120801 + 1 1 10 1 -0.300826 + Beta Singles Amplitudes + I SymI A SymA Value + 1 1 2 1 0.120801 + 1 1 10 1 -0.300826 + Alpha-Beta Doubles Amplitudes + I SymI J SymJ A SymA B SymB Value + 1 1 1 1 2 1 5 1 0.608033 + 1 1 1 1 4 1 5 1 0.110167 + 1 1 1 1 5 1 2 1 0.608033 + 1 1 1 1 5 1 4 1 0.110167 + Total Energy, E(EOM-CCSD) = -0.368981791589 + SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=2 NState= 10 LETran= 350. + Discarding MO integrals. + Leave Link 913 at Fri Dec 4 13:00:55 2020, MaxMem= 33554432 cpu: 7.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l108.exe) + Variable Step Value + -------- ---- ----------- + 1 44 5.102261 + Leave Link 108 at Fri Dec 4 13:00:55 2020, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe) + --------------------------------------------------------------------------------------------------- + Z-MATRIX (ANGSTROMS AND DEGREES) + CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J + --------------------------------------------------------------------------------------------------- + 1 1 H + 2 2 H 1 2.700000( 1) + --------------------------------------------------------------------------------------------------- + Z-Matrix orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 0.000000 0.000000 2.700000 + --------------------------------------------------------------------- + Symmetry turned off by external request. + Stoichiometry H2 + Framework group D*H[C*(H.H)] + Deg. of freedom 1 + Full point group D*H NOp 8 + Rotational constants (GHZ): 0.0000000 137.5734157 137.5734157 + Leave Link 202 at Fri Dec 4 13:00:56 2020, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) + Standard basis: CC-pVQZ (6D, 10F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + 70 basis functions, 74 primitive gaussians, 70 cartesian basis functions + 1 alpha electrons 1 beta electrons + nuclear repulsion energy 0.1959915587 Hartrees. + IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 + IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 + NAtoms= 2 NActive= 2 NUniq= 2 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 1 integral format. + Two-electron integral symmetry is turned off. + Leave Link 301 at Fri Dec 4 13:00:56 2020, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + NBasis= 70 RedAO= T EigKep= 1.73D-03 NBF= 70 + NBsUse= 70 1.00D-06 EigRej= -1.00D+00 NBFU= 70 + Leave Link 302 at Fri Dec 4 13:00:56 2020, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l308.exe) + Leave Link 308 at Fri Dec 4 13:00:57 2020, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Fri Dec 4 13:00:57 2020, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) + Initial guess from the checkpoint file: "./Gau-33080.chk" + B after Tr= 0.000000 0.000000 0.047243 + Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. + Guess basis will be translated and rotated to current coordinates. + JPrj=2 DoOrth=T DoCkMO=T. + Generating alternative initial guess. + ExpMin= 8.99D-02 ExpMax= 8.26D+01 ExpMxC= 8.26D+01 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 + Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Harris En=-0.963150251175146 + Leave Link 401 at Fri Dec 4 13:00:58 2020, MaxMem= 33554432 cpu: 0.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe) + Closed shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + Two-electron integral symmetry not used. + Keep R1 ints in memory in canonical form, NReq=5071682. + IVT= 34094 IEndB= 34094 NGot= 33554432 MDV= 30431484 + LenX= 30431484 LenY= 30426143 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 2485 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + + Cycle 1 Pass 1 IDiag 1: + E=-0.854237888050168 + DIIS: error= 5.73D-04 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin=-0.854237888050168 IErMin= 1 ErrMin= 5.73D-04 + ErrMax= 5.73D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.47D-06 BMatP= 2.47D-06 + IDIUse=3 WtCom= 9.94D-01 WtEn= 5.73D-03 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 1.362 Goal= None Shift= 0.000 + RMSDP=5.17D-05 MaxDP=1.21D-03 OVMax= 1.81D-03 + + Cycle 2 Pass 1 IDiag 1: + E=-0.854243691391642 Delta-E= -0.000005803341 Rises=F Damp=F + DIIS: error= 8.29D-05 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin=-0.854243691391642 IErMin= 2 ErrMin= 8.29D-05 + ErrMax= 8.29D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.83D-08 BMatP= 2.47D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.170D+00 0.117D+01 + Coeff: -0.170D+00 0.117D+01 + Gap= 0.239 Goal= None Shift= 0.000 + RMSDP=1.65D-05 MaxDP=3.74D-04 DE=-5.80D-06 OVMax= 4.82D-04 + + Cycle 3 Pass 1 IDiag 1: + E=-0.854243976646806 Delta-E= -0.000000285255 Rises=F Damp=F + DIIS: error= 9.01D-06 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin=-0.854243976646806 IErMin= 3 ErrMin= 9.01D-06 + ErrMax= 9.01D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.10D-09 BMatP= 7.83D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.273D-01-0.241D+00 0.121D+01 + Coeff: 0.273D-01-0.241D+00 0.121D+01 + Gap= 0.239 Goal= None Shift= 0.000 + RMSDP=2.78D-06 MaxDP=5.74D-05 DE=-2.85D-07 OVMax= 6.18D-05 + + Cycle 4 Pass 1 IDiag 1: + E=-0.854243980655142 Delta-E= -0.000000004008 Rises=F Damp=F + DIIS: error= 5.65D-07 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin=-0.854243980655142 IErMin= 4 ErrMin= 5.65D-07 + ErrMax= 5.65D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.13D-12 BMatP= 1.10D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.265D-02 0.260D-01-0.169D+00 0.115D+01 + Coeff: -0.265D-02 0.260D-01-0.169D+00 0.115D+01 + Gap= 0.239 Goal= None Shift= 0.000 + RMSDP=1.75D-07 MaxDP=3.74D-06 DE=-4.01D-09 OVMax= 2.89D-06 + + Cycle 5 Pass 1 IDiag 1: + E=-0.854243980665884 Delta-E= -0.000000000011 Rises=F Damp=F + DIIS: error= 2.84D-08 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin=-0.854243980665884 IErMin= 5 ErrMin= 2.84D-08 + ErrMax= 2.84D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.93D-15 BMatP= 4.13D-12 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.275D-03-0.281D-02 0.188D-01-0.149D+00 0.113D+01 + Coeff: 0.275D-03-0.281D-02 0.188D-01-0.149D+00 0.113D+01 + Gap= 0.239 Goal= None Shift= 0.000 + RMSDP=6.54D-09 MaxDP=1.03D-07 DE=-1.07D-11 OVMax= 1.34D-07 + + SCF Done: E(RHF) = -0.854243980666 A.U. after 5 cycles + NFock= 5 Conv=0.65D-08 -V/T= 2.3051 + KE= 6.545473228181D-01 PE=-2.066854078597D+00 EE= 3.620712163761D-01 + Leave Link 502 at Fri Dec 4 13:00:59 2020, MaxMem= 33554432 cpu: 0.3 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) + Range of M.O.s used for correlation: 1 70 + NBasis= 70 NAE= 1 NBE= 1 NFC= 0 NFV= 0 + NROrb= 70 NOA= 1 NOB= 1 NVA= 69 NVB= 69 + + **** Warning!!: The largest alpha MO coefficient is 0.12399008D+02 + + Leave Link 801 at Fri Dec 4 13:00:59 2020, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l914.exe) + RHF ground state + Change in basis so generating new CIS guesses. + MDV= 33554432 DFT=F DoStab=F Mixed=F DoRPA=F DoScal=F NonHer=F + Keep R1, R2, and R3 ints in memory in canonical form, NReq=11207707. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 2485 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Making orbital integer symmetry assigments: + 40 initial guesses have been made. + Convergence on wavefunction: 0.001000000000000 + Davidson Disk Diagonalization: ConvIn= 1.00D-03 SkipCon=T Conv= 1.00D-03. + Max sub-space: 200 roots to seek: 40 dimension of matrix: 138 + Iteration 1 Dimension 40 NMult 0 NNew 40 + CISAX will form 40 AO SS matrices at one time. + NMat= 40 NSing= 40 JSym2X= 0. + New state 5 was old state 6 + New state 6 was old state 5 + Excitation Energies [eV] at current iteration: + Root 1 : 5.545831911006587 + Root 2 : 11.727763187936410 + Root 3 : 12.361653727767730 + Root 4 : 14.414405600026500 + Root 5 : 15.722820306356090 + Root 6 : 15.722820306356090 + Root 7 : 17.164474896959940 + Root 8 : 17.164474896960080 + Root 9 : 21.438517843635140 + Root 10 : 32.308624580179710 + Root 11 : 34.671137048012920 + Root 12 : 50.104715861847430 + Root 13 : 50.104715861847580 + Root 14 : 51.011048916853620 + Root 15 : 51.415160052637380 + Root 16 : 51.808390655319760 + Root 17 : 51.808390655320060 + Root 18 : 56.447093747255980 + Root 19 : 56.447093747255990 + Root 20 : 56.589473471868540 + Root 21 : 56.675984897070180 + Root 22 : 56.675984897070510 + Root 23 : 56.727098822493570 + Root 24 : 56.727107278721410 + Root 25 : 57.337993428290380 + Root 26 : 57.337993428290470 + Root 27 : 64.011347169583620 + Root 28 : 83.163863344672410 + Root 29 : 84.399440532511480 + Root 30 : 119.491845367295700 + Root 31 : 119.491845367295800 + Root 32 : 120.769588105117100 + Root 33 : 120.769588105119700 + Root 34 : 122.273959218686500 + Root 35 : 122.612159098118900 + Root 36 : 162.837906472119200 + Root 37 : 162.837906472119400 + Root 38 : 162.840336651911100 + Root 39 : 162.841050662769000 + Root 40 : 162.841050662769300 + Iteration 2 Dimension 64 NMult 40 NNew 24 + CISAX will form 24 AO SS matrices at one time. + NMat= 24 NSing= 24 JSym2X= 0. + Root 1 has converged. + Root 2 has converged. + Root 3 has converged. + Root 4 has converged. + Root 5 not converged, maximum delta is 0.500872430541201 + Root 6 not converged, maximum delta is 0.500872430541201 + Root 7 not converged, maximum delta is 0.003573903514954 + Root 8 not converged, maximum delta is 0.003573903514953 + Root 9 has converged. + Root 10 has converged. + Excitation Energies [eV] at current iteration: + Root 1 : 5.545794099353006 Change is -0.000037811653582 + Root 2 : 11.727719409038810 Change is -0.000043778897598 + Root 3 : 12.361599373705790 Change is -0.000054354061936 + Root 4 : 14.414382648673620 Change is -0.000022951352887 + Root 5 : 15.722812090519770 Change is -0.000008215836316 + Root 6 : 15.722812090519780 Change is -0.000008215836316 + Root 7 : 17.164465905210900 Change is -0.000008991749037 + Root 8 : 17.164465905211150 Change is -0.000008991748931 + Root 9 : 21.438505154879110 Change is -0.000012688756028 + Root 10 : 32.308511000435220 Change is -0.000113579744486 + Root 11 : 34.671012499001480 Change is -0.000124549011439 + Root 12 : 50.104654529761850 Change is -0.000061332085578 + Root 13 : 50.104654529761930 Change is -0.000061332085650 + Root 14 : 51.010987618135810 Change is -0.000061298717818 + Root 15 : 51.415059865007450 Change is -0.000100187629930 + Root 16 : 51.808317350220500 Change is -0.000073305099256 + Root 17 : 51.808317350220700 Change is -0.000073305099358 + Root 18 : 56.446980289771870 Change is -0.000113457484120 + Root 19 : 56.446980289771890 Change is -0.000113457484096 + Root 20 : 56.589322132454270 Change is -0.000151339414267 + Root 21 : 56.675857930720700 Change is -0.000126966349486 + Root 22 : 56.675857930720960 Change is -0.000126966349546 + Root 23 : 56.726966653277740 Change is -0.000132169215827 + Root 24 : 56.726966659830400 Change is -0.000140618891019 + Root 25 : 57.337854280667220 Change is -0.000139147623165 + Root 26 : 57.337854280667450 Change is -0.000139147623020 + Root 27 : 64.011207470045220 Change is -0.000139699538388 + Root 28 : 83.163224091640520 Change is -0.000639253031887 + Root 29 : 84.398811492585760 Change is -0.000629039925706 + Root 30 : 119.491417636553000 Change is -0.000427730742798 + Root 31 : 119.491417636553100 Change is -0.000427730742605 + Root 32 : 120.769154702160500 Change is -0.000433402956595 + Root 33 : 120.769154702163100 Change is -0.000433402956595 + Root 34 : 122.273535241554400 Change is -0.000423977132127 + Root 35 : 122.611739523011800 Change is -0.000419575107115 + Root 36 : 162.837905407986700 Change is -0.000001064132468 + Root 37 : 162.837905407986900 Change is -0.000001064132516 + Root 38 : 162.840335479618500 Change is -0.000001172292592 + Root 39 : 162.841049762201000 Change is -0.000000900568014 + Root 40 : 162.841049762201200 Change is -0.000000900568062 + Convergence achieved on expansion vectors. + *********************************************************************** + Excited states from singles matrix: + *********************************************************************** + + 1PDM for each excited state written to RWF 633 + Ground to excited state transition densities written to RWF 633 + Ground to excited state transition electric dipole moments (Au): + state X Y Z Dip. S. Osc. + 1 0.0000 0.0000 3.6267 13.1526 1.7870 + 2 0.0000 0.0000 0.0000 0.0000 0.0000 + 3 0.0000 0.0000 0.1475 0.0217 0.0066 + 4 0.0000 0.0000 0.0000 0.0000 0.0000 + 5 0.1954 1.5007 0.0000 2.2904 0.8823 + 6 1.5007 -0.1954 0.0000 2.2904 0.8823 + 7 0.0000 0.0000 0.0000 0.0000 0.0000 + 8 0.0000 0.0000 0.0000 0.0000 0.0000 + 9 0.0000 0.0000 0.6570 0.4316 0.2267 + 10 0.0000 0.0000 0.0000 0.0000 0.0000 + Ground to excited state transition velocity dipole moments (Au): + state X Y Z Dip. S. Osc. + 1 0.0000 0.0000 -0.1910 0.0365 0.1193 + 2 0.0000 0.0000 0.0000 0.0000 0.0000 + 3 0.0000 0.0000 0.1560 0.0244 0.0357 + 4 0.0000 0.0000 0.0000 0.0000 0.0000 + 5 -0.0753 -0.5782 0.0000 0.3400 0.3923 + 6 -0.5782 0.0753 0.0000 0.3400 0.3923 + 7 0.0000 0.0000 0.0000 0.0000 0.0000 + 8 0.0000 0.0000 0.0000 0.0000 0.0000 + 9 0.0000 0.0000 -0.4293 0.1843 0.1560 + 10 0.0000 0.0000 0.0000 0.0000 0.0000 + Ground to excited state transition magnetic dipole moments (Au): + state X Y Z + 1 0.0000 0.0000 0.0000 + 2 0.0000 0.0000 0.0000 + 3 0.0000 0.0000 0.0000 + 4 0.0000 0.0000 0.0000 + 5 1.4751 -0.1920 0.0000 + 6 -0.1920 -1.4751 0.0000 + 7 -0.3901 1.2561 0.0000 + 8 1.2561 0.3901 0.0000 + 9 0.0000 0.0000 0.0000 + 10 0.0000 0.0000 0.0000 + Ground to excited state transition velocity quadrupole moments (Au): + state XX YY ZZ XY XZ YZ + 1 0.0000 0.0000 -0.9744 0.0000 0.0000 0.0000 + 2 -0.8491 -0.8491 -0.3622 0.0000 0.0000 0.0000 + 3 0.0000 0.0000 0.7962 0.0000 0.0000 0.0000 + 4 0.1112 0.1112 2.7303 0.0000 0.0000 0.0000 + 5 0.0000 0.0000 0.0000 0.0000 -0.1920 -1.4751 + 6 0.0000 0.0000 0.0000 0.0000 -1.4751 0.1920 + 7 0.0000 0.0000 0.0000 0.0000 1.5584 0.4840 + 8 0.0000 0.0000 0.0000 0.0000 0.4840 -1.5584 + 9 0.0000 0.0000 -2.1904 0.0000 0.0000 0.0000 + 10 0.0093 0.0093 0.6991 0.0000 0.0000 0.0000 + <0|del|b> * + <0|del|b> * + Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss) + state XX YY ZZ R(velocity) E-M Angle + 1 0.0000 0.0000 0.0000 0.0000 90.00 + 2 0.0000 0.0000 0.0000 0.0000 90.00 + 3 0.0000 0.0000 0.0000 0.0000 90.00 + 4 0.0000 0.0000 0.0000 0.0000 90.00 + 5 0.0000 0.0000 0.0000 0.0000 90.00 + 6 0.0000 0.0000 0.0000 0.0000 90.00 + 7 0.0000 0.0000 0.0000 0.0000 90.00 + 8 0.0000 0.0000 0.0000 0.0000 90.00 + 9 0.0000 0.0000 0.0000 0.0000 90.00 + 10 0.0000 0.0000 0.0000 0.0000 90.00 + 1/2[<0|r|b>* + (<0|rxdel|b>*)*] + Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss) + state XX YY ZZ R(length) + 1 0.0000 0.0000 0.0000 0.0000 + 2 0.0000 0.0000 0.0000 0.0000 + 3 0.0000 0.0000 0.0000 0.0000 + 4 0.0000 0.0000 0.0000 0.0000 + 5 -203.8088 203.8097 0.0000 0.0003 + 6 203.8097 -203.8088 0.0000 0.0003 + 7 0.0000 0.0000 0.0000 0.0000 + 8 0.0000 0.0000 0.0000 0.0000 + 9 0.0000 0.0000 0.0000 0.0000 + 10 0.0000 0.0000 0.0000 0.0000 + 1/2[<0|del|b>* + (<0|r|b>*)*] (Au) + state X Y Z Dip. S. Osc.(frdel) + 1 0.0000 0.0000 -0.6926 0.6926 0.4617 + 2 0.0000 0.0000 0.0000 0.0000 0.0000 + 3 0.0000 0.0000 0.0230 -0.0230 -0.0153 + 4 0.0000 0.0000 0.0000 0.0000 0.0000 + 5 -0.0147 -0.8678 0.0000 0.8825 0.5883 + 6 -0.8678 -0.0147 0.0000 0.8825 0.5883 + 7 0.0000 0.0000 0.0000 0.0000 0.0000 + 8 0.0000 0.0000 0.0000 0.0000 0.0000 + 9 0.0000 0.0000 -0.2820 0.2820 0.1880 + 10 0.0000 0.0000 0.0000 0.0000 0.0000 + + Excitation energies and oscillator strengths: + + Excited state symmetry could not be determined. + Excited State 1: Singlet-?Sym 5.5458 eV 223.56 nm f=1.7870 =0.000 + 1 -> 2 0.69800 + 1 -> 4 -0.10983 + + Excited state symmetry could not be determined. + Excited State 2: Singlet-?Sym 11.7277 eV 105.72 nm f=0.0000 =0.000 + 1 -> 3 0.70423 + + Excited state symmetry could not be determined. + Excited State 3: Singlet-?Sym 12.3616 eV 100.30 nm f=0.0066 =0.000 + 1 -> 2 0.10947 + 1 -> 4 0.69808 + + Excited state symmetry could not be determined. + Excited State 4: Singlet-?Sym 14.4144 eV 86.01 nm f=0.0000 =0.000 + 1 -> 5 0.70414 + + Excited state symmetry could not be determined. + Excited State 5: Singlet-?Sym 15.7228 eV 78.86 nm f=0.8823 =0.000 + 1 -> 6 0.68950 + 1 -> 7 -0.15665 + + Excited state symmetry could not be determined. + Excited State 6: Singlet-?Sym 15.7228 eV 78.86 nm f=0.8823 =0.000 + 1 -> 6 0.15665 + 1 -> 7 0.68950 + + Excited state symmetry could not be determined. + Excited State 7: Singlet-?Sym 17.1645 eV 72.23 nm f=0.0000 =0.000 + 1 -> 8 0.56386 + 1 -> 9 0.42658 + + Excited state symmetry could not be determined. + Excited State 8: Singlet-?Sym 17.1645 eV 72.23 nm f=0.0000 =0.000 + 1 -> 8 -0.42658 + 1 -> 9 0.56386 + + Excited state symmetry could not be determined. + Excited State 9: Singlet-?Sym 21.4385 eV 57.83 nm f=0.2267 =0.000 + 1 -> 10 0.70580 + + Excited state symmetry could not be determined. + Excited State 10: Singlet-?Sym 32.3085 eV 38.38 nm f=0.0000 =0.000 + 1 -> 11 0.70675 + This state for optimization and/or second-order correction. + Total Energy, E(CIS) = 0.333072003192 + Copying the excited state density for this state as the 1-particle RhoCI density. + SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 10 LETran= 190. + Leave Link 914 at Fri Dec 4 13:01:02 2020, MaxMem= 33554432 cpu: 0.6 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) + Windowed orbitals will be sorted by symmetry type. + Range of M.O.s used for correlation: 1 70 + NBasis= 70 NAE= 1 NBE= 1 NFC= 0 NFV= 0 + NROrb= 70 NOA= 1 NOB= 1 NVA= 69 NVB= 69 + + **** Warning!!: The largest alpha MO coefficient is 0.12399008D+02 + + Leave Link 801 at Fri Dec 4 13:01:02 2020, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe) + Closed-shell transformation, MDV= 33554432 ITran=4 ISComp=1. + Semi-Direct transformation. + ModeAB= 2 MOrb= 1 LenV= 33276033 + LASXX= 166635 LTotXX= 166635 LenRXX= 166635 + LTotAB= 173881 MaxLAS= 173950 LenRXY= 173950 + NonZer= 333270 LenScr= 917504 LnRSAI= 0 + LnScr1= 0 LExtra= 0 Total= 1258089 + MaxDsk= -1 SrtSym= F ITran= 4 + DoSDTr: NPSUse= 1 + JobTyp=0 Pass 1: I= 1 to 1. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Complete sort for second half transformation. + Second half transformation complete. + Spin components of T(2) and E(2): + alpha-alpha T2 = 0.0000000000D+00 E2= 0.0000000000D+00 + alpha-beta T2 = 0.1344225328D+00 E2= -0.8050014290D-01 + beta-beta T2 = 0.0000000000D+00 E2= 0.0000000000D+00 + ANorm= 0.1065092734D+01 + E2 = -0.8050014290D-01 EUMP2 = -0.93474412356453D+00 + Leave Link 804 at Fri Dec 4 13:01:03 2020, MaxMem= 33554432 cpu: 0.3 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe) + CIDS: MDV= 33554432. + IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0 + Using DD3R+UMP44R for 1st iteration, S=T. + Using DD4RQ for 2nd and later iterations. + Keep R2 and R3 ints in memory in canonical form, NReq=8119048. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 2485 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Coupled Cluster theory with single and double substitutions + =========================================================== + Iterations= 50 Convergence= 0.100D-07 + Iteration Nr. 1 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + MP4(R+Q)= 0.10821033D-01 + Maximum subspace dimension= 5 + Norm of the A-vectors is 2.0596696D-01 conv= 1.00D-06. + RLE energy= -0.1219202404 + E3= -0.38419891D-01 EUMP3= -0.97316401486D+00 + E4(DQ)= -0.21865438D-01 UMP4(DQ)= -0.99502945273D+00 + E4(SDQ)= -0.28120362D-01 UMP4(SDQ)= -0.10012843767D+01 + VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: + DE(Corr)= -0.10784973 E(Corr)= -0.96209370591 + NORM(A)= 0.11977864D+01 + Iteration Nr. 2 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Norm of the A-vectors is 9.7242163D-02 conv= 1.00D-06. + RLE energy= -0.1615129990 + DE(Corr)= -0.13948958 E(CORR)= -0.99373356209 Delta=-3.16D-02 + NORM(A)= 0.13453513D+01 + Iteration Nr. 3 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Norm of the A-vectors is 5.8542302D-02 conv= 1.00D-06. + RLE energy= -0.1419193358 + DE(Corr)= -0.15111715 E(CORR)= -1.0053611325 Delta=-1.16D-02 + NORM(A)= 0.12681765D+01 + Iteration Nr. 4 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Norm of the A-vectors is 2.6085951D-02 conv= 1.00D-06. + RLE energy= -0.1508269596 + DE(Corr)= -0.14640064 E(CORR)= -1.0006446224 Delta= 4.72D-03 + NORM(A)= 0.13037124D+01 + Iteration Nr. 5 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Norm of the A-vectors is 9.1567610D-03 conv= 1.00D-06. + RLE energy= -0.1486469304 + DE(Corr)= -0.14938583 E(CORR)= -1.0036298108 Delta=-2.99D-03 + NORM(A)= 0.12945130D+01 + Iteration Nr. 6 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Norm of the A-vectors is 1.7397622D-04 conv= 1.00D-06. + RLE energy= -0.1486457379 + DE(Corr)= -0.14863117 E(CORR)= -1.0028751543 Delta= 7.55D-04 + NORM(A)= 0.12945268D+01 + Iteration Nr. 7 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Norm of the A-vectors is 2.4217026D-05 conv= 1.00D-06. + RLE energy= -0.1486412551 + DE(Corr)= -0.14864621 E(CORR)= -1.0028901916 Delta=-1.50D-05 + NORM(A)= 0.12945056D+01 + Iteration Nr. 8 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Norm of the A-vectors is 2.2851817D-05 conv= 1.00D-06. + RLE energy= -0.1486479801 + DE(Corr)= -0.14864506 E(CORR)= -1.0028890413 Delta= 1.15D-06 + NORM(A)= 0.12945322D+01 + Iteration Nr. 9 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Norm of the A-vectors is 5.3559724D-06 conv= 1.00D-06. + RLE energy= -0.1486463839 + DE(Corr)= -0.14864709 E(CORR)= -1.0028910657 Delta=-2.02D-06 + NORM(A)= 0.12945258D+01 + Iteration Nr. 10 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Norm of the A-vectors is 1.5253629D-06 conv= 1.00D-06. + RLE energy= -0.1486467958 + DE(Corr)= -0.14864665 E(CORR)= -1.0028906297 Delta= 4.36D-07 + NORM(A)= 0.12945274D+01 + Iteration Nr. 11 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Norm of the A-vectors is 1.8959268D-07 conv= 1.00D-06. + RLE energy= -0.1486467581 + DE(Corr)= -0.14864677 E(CORR)= -1.0028907474 Delta=-1.18D-07 + NORM(A)= 0.12945272D+01 + Iteration Nr. 12 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Norm of the A-vectors is 2.5633914D-08 conv= 1.00D-06. + RLE energy= -0.1486467547 + DE(Corr)= -0.14864675 E(CORR)= -1.0028907354 Delta= 1.20D-08 + NORM(A)= 0.12945272D+01 + Iteration Nr. 13 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Norm of the A-vectors is 7.7526047D-09 conv= 1.00D-06. + RLE energy= -0.1486467536 + DE(Corr)= -0.14864675 E(CORR)= -1.0028907343 Delta= 1.09D-09 + NORM(A)= 0.12945272D+01 + CI/CC converged in 13 iterations to DelEn= 1.09D-09 Conv= 1.00D-08 ErrA1= 7.75D-09 Conv= 1.00D-06 + Dominant configurations: + *********************** + Spin Case I J A B Value + AA 1 3 0.123776D+00 + ABAB 1 1 2 2 -0.765964D+00 + ABAB 1 1 2 4 -0.146985D+00 + ABAB 1 1 4 2 -0.146985D+00 + Largest amplitude= 7.66D-01 + + Z-AMPLITUDE ITERATIONS + + + ====================================== + + EOM-CCSD + + ====================================== + + Processing Closed Shell Singlets + + ***************************************************** + Starting Irrep 1 + Dimension of the space: + Singles AA= 69, Singles BB= 69, Doubles AA= 0, + Doubles AB= 4761, Doubles BB= 0, Total= 4830 + EnOnly = T DoTwo = F, DoSame = F, DoRgt = T, DoLft = F, DoTrip = F, + MSek = 10, InMSek = 10, MConv = 10, MaxMI = 200, Conv = 1.00D-05 + + Right Eigenvector. + + Vector Nr. 1 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 2 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 3 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 4 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 5 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 6 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 7 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 8 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 9 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 10 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 10, NOld= 0, NNew= 10 + Right eigenvalues (eV) at iteration 1 + Root 1 = 9.797442436324 + Root 2 = 15.502310512320 + Root 3 = 16.539282228389 + Root 4 = 18.241901681212 + Root 5 = 19.583494548980 + Root 6 = 19.583494548980 + Root 7 = 21.083192013327 + Root 8 = 21.083192013327 + Root 9 = 25.409722897869 + Root 10 = 36.396297823252 + Right complex eigenvalues found among the MSek states: 2 + Norms of the Right Residuals + Root I= 1 Norm= 4.39D-01 Max= 9.19D-02 + Root I= 2 Norm= 4.33D-01 Max= 1.59D-01 + Root I= 3 Norm= 4.73D-01 Max= 1.35D-01 + Root I= 4 Norm= 3.45D-01 Max= 1.38D-01 + Root I= 5 Norm= 3.70D-01 Max= 1.44D-01 + Root I= 6 Norm= 3.70D-01 Max= 1.71D-01 + Root I= 7 Norm= 3.65D-01 Max= 1.56D-01 + Root I= 8 Norm= 3.65D-01 Max= 1.57D-01 + Root I= 9 Norm= 3.93D-01 Max= 1.53D-01 + Root I= 10 Norm= 5.57D-01 Max= 1.82D-01 + Root I= 11 Norm= 8.69D-01 Max= 7.51D-01 + Root I= 12 Norm= 8.69D-01 Max= 7.56D-01 + New vectors created: 12 + + Right Eigenvector. + + Vector Nr. 11 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 12 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 13 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 14 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 15 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 16 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 17 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 18 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 19 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 20 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 21 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 22 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 22, NOld= 10, NNew= 12 + Right eigenvalues (eV) at iteration 2 + Root 1 = 8.306751092226 + Root 2 = 9.587763410512 + Root 3 = 13.349777122791 + Root 4 = 14.875707165120 + Root 5 = 16.653346902602 + Root 6 = 16.653346902602 + Root 7 = 16.825678174253 + Root 8 = 16.825678174254 + Root 9 = 17.271248886108 + Root 10 = 17.494868690265 + Right complex eigenvalues found among the MSek states: 2 + Norms of the Right Residuals + Root I= 1 Norm= 1.59D-01 Max= 3.83D-02 + Root I= 2 Norm= 2.34D-01 Max= 7.08D-02 + Root I= 3 Norm= 2.26D-01 Max= 6.45D-02 + Root I= 4 Norm= 3.40D-01 Max= 9.28D-02 + Root I= 5 Norm= 1.01D-01 Max= 5.54D-02 + Root I= 6 Norm= 1.01D-01 Max= 5.52D-02 + Root I= 7 Norm= 2.55D-01 Max= 5.03D-02 + Root I= 8 Norm= 2.57D-01 Max= 4.93D-02 + Root I= 9 Norm= 2.13D-01 Max= 4.68D-02 + Root I= 10 Norm= 1.61D-01 Max= 3.86D-02 + Root I= 11 Norm= 6.41D-01 Max= 3.63D-01 + Root I= 12 Norm= 6.41D-01 Max= 3.27D-01 + New vectors created: 12 + + Right Eigenvector. + + Vector Nr. 23 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 24 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 25 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 26 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 27 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 28 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 29 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 30 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 31 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 32 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 33 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 34 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 34, NOld= 22, NNew= 12 + Right eigenvalues (eV) at iteration 3 + Root 1 = 8.211596245623 + Root 2 = 8.541071653059 + Root 3 = 12.932600904489 + Root 4 = 13.345601100270 + Root 5 = 16.287748559467 + Root 6 = 16.287748559467 + Root 7 = 16.429764337218 + Root 8 = 16.429764337218 + Root 9 = 16.915883320863 + Root 10 = 17.141109405855 + Right complex eigenvalues found among the MSek states: 2 + Norms of the Right Residuals + Root I= 1 Norm= 3.07D-02 Max= 6.42D-03 + Root I= 2 Norm= 1.20D-01 Max= 1.96D-02 + Root I= 3 Norm= 5.65D-02 Max= 1.15D-02 + Root I= 4 Norm= 1.58D-01 Max= 3.15D-02 + Root I= 5 Norm= 5.41D-02 Max= 1.02D-02 + Root I= 6 Norm= 5.41D-02 Max= 1.02D-02 + Root I= 7 Norm= 3.16D-02 Max= 9.61D-03 + Root I= 8 Norm= 3.16D-02 Max= 1.04D-02 + Root I= 9 Norm= 8.15D-02 Max= 1.23D-02 + Root I= 10 Norm= 4.30D-02 Max= 7.41D-03 + Root I= 11 Norm= 7.22D-01 Max= 4.54D-01 + Root I= 12 Norm= 7.22D-01 Max= 4.61D-01 + New vectors created: 12 + + Right Eigenvector. + + Vector Nr. 35 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 36 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 37 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 38 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 39 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 40 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 41 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 42 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 43 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 44 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 45 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 46 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 46, NOld= 34, NNew= 12 + Right eigenvalues (eV) at iteration 4 + Root 1 = 8.210452593307 + Root 2 = 8.382972813519 + Root 3 = 12.919926143911 + Root 4 = 13.158342529226 + Root 5 = 16.256157272772 + Root 6 = 16.256157272772 + Root 7 = 16.410884135847 + Root 8 = 16.410884135847 + Root 9 = 16.887939807817 + Root 10 = 17.116216993642 + Right complex eigenvalues found among the MSek states: 2 + Norms of the Right Residuals + Root I= 1 Norm= 4.14D-03 Max= 9.53D-04 + Root I= 2 Norm= 2.07D-02 Max= 3.10D-03 + Root I= 3 Norm= 1.03D-02 Max= 2.13D-03 + Root I= 4 Norm= 3.51D-02 Max= 5.83D-03 + Root I= 5 Norm= 1.59D-02 Max= 3.35D-03 + Root I= 6 Norm= 1.59D-02 Max= 3.33D-03 + Root I= 7 Norm= 6.68D-03 Max= 1.65D-03 + Root I= 8 Norm= 6.68D-03 Max= 1.48D-03 + Root I= 9 Norm= 1.79D-02 Max= 3.51D-03 + Root I= 10 Norm= 1.37D-02 Max= 2.11D-03 + Root I= 11 Norm= 6.49D-01 Max= 4.49D-01 + Root I= 12 Norm= 6.49D-01 Max= 4.27D-01 + New vectors created: 12 + + Right Eigenvector. + + Vector Nr. 47 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 48 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 49 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 50 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 51 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 52 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 53 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 54 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 55 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 56 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 57 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 58 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 58, NOld= 46, NNew= 12 + Right eigenvalues (eV) at iteration 5 + Root 1 = 8.210533064783 + Root 2 = 8.369477250283 + Root 3 = 12.915428118197 + Root 4 = 13.128876065291 + Root 5 = 16.242157756124 + Root 6 = 16.242157756124 + Root 7 = 16.406954221151 + Root 8 = 16.406954221151 + Root 9 = 16.880527463116 + Root 10 = 17.110141792044 + Right complex eigenvalues found among the MSek states: 2 + Norms of the Right Residuals + Root I= 1 Norm= 5.58D-04 Max= 8.85D-05 + Root I= 2 Norm= 3.90D-03 Max= 7.18D-04 + Root I= 3 Norm= 1.66D-03 Max= 3.54D-04 + Root I= 4 Norm= 8.30D-03 Max= 1.57D-03 + Root I= 5 Norm= 3.31D-03 Max= 5.43D-04 + Root I= 6 Norm= 3.15D-03 Max= 5.23D-04 + Root I= 7 Norm= 1.22D-03 Max= 3.56D-04 + Root I= 8 Norm= 1.22D-03 Max= 2.60D-04 + Root I= 9 Norm= 5.07D-03 Max= 1.03D-03 + Root I= 10 Norm= 3.01D-03 Max= 5.82D-04 + Root I= 11 Norm= 7.13D-01 Max= 4.95D-01 + Root I= 12 Norm= 7.13D-01 Max= 3.69D-01 + New vectors created: 12 + + Right Eigenvector. + + Vector Nr. 59 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 60 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 61 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 62 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 63 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 64 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 65 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 66 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 67 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 68 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 69 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 70 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 70, NOld= 58, NNew= 12 + Right eigenvalues (eV) at iteration 6 + Root 1 = 8.210534373180 + Root 2 = 8.367769222064 + Root 3 = 12.914772749474 + Root 4 = 13.125344234573 + Root 5 = 16.241278334793 + Root 6 = 16.241278334801 + Root 7 = 16.406749799736 + Root 8 = 16.406749799736 + Root 9 = 16.875510744615 + Root 10 = 17.110331147133 + Right complex eigenvalues found among the MSek states: 2 + Norms of the Right Residuals + Root I= 1 Norm= 6.72D-05 Max= 1.08D-05 + Root I= 2 Norm= 6.17D-04 Max= 9.75D-05 + Root I= 3 Norm= 2.60D-04 Max= 3.31D-05 + Root I= 4 Norm= 1.53D-03 Max= 2.35D-04 + Root I= 5 Norm= 7.05D-04 Max= 1.17D-04 + Root I= 6 Norm= 7.06D-04 Max= 1.28D-04 + Root I= 7 Norm= 1.43D-04 Max= 1.72D-05 + Root I= 8 Norm= 1.43D-04 Max= 2.27D-05 + Root I= 9 Norm= 1.35D-03 Max= 3.04D-04 + Root I= 10 Norm= 5.55D-04 Max= 8.49D-05 + Root I= 11 Norm= 7.27D-01 Max= 3.79D-01 + Root I= 12 Norm= 7.27D-01 Max= 5.05D-01 + New vectors created: 12 + + Right Eigenvector. + + Vector Nr. 71 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 72 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 73 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 74 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 75 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 76 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 77 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 78 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 79 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 80 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 81 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 82 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 82, NOld= 70, NNew= 12 + Right eigenvalues (eV) at iteration 7 + Root 1 = 8.210534779472 + Root 2 = 8.367727623070 + Root 3 = 12.914726456287 + Root 4 = 13.125068409264 + Root 5 = 16.241197296333 + Root 6 = 16.241197296333 + Root 7 = 16.406784457976 + Root 8 = 16.406784457976 + Root 9 = 16.875120007358 + Root 10 = 17.110426062351 + Norms of the Right Residuals + Root I= 1 Norm= 6.62D-06 Max= 8.80D-07 + Root I= 2 Norm= 5.66D-05 Max= 1.09D-05 + Root I= 3 Norm= 2.95D-05 Max= 5.54D-06 + Root I= 4 Norm= 1.55D-04 Max= 3.43D-05 + Root I= 5 Norm= 7.18D-05 Max= 1.04D-05 + Root I= 6 Norm= 7.18D-05 Max= 1.04D-05 + Root I= 7 Norm= 1.60D-05 Max= 3.34D-06 + Root I= 8 Norm= 1.60D-05 Max= 3.46D-06 + Root I= 9 Norm= 1.78D-04 Max= 5.37D-05 + Root I= 10 Norm= 6.76D-05 Max= 1.12D-05 + New vectors created: 9 + + Right Eigenvector. + + Vector Nr. 83 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 84 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 85 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 86 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 87 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 88 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 89 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 90 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 91 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 91, NOld= 82, NNew= 9 + Right eigenvalues (eV) at iteration 8 + Root 1 = 8.210534799087 + Root 2 = 8.367731088567 + Root 3 = 12.914726213550 + Root 4 = 13.125058054582 + Root 5 = 16.241192625200 + Root 6 = 16.241192625273 + Root 7 = 16.406785615333 + Root 8 = 16.406785615333 + Root 9 = 16.875121533150 + Root 10 = 17.110425675780 + Norms of the Right Residuals + Root I= 1 Norm= 4.95D-06 Max= 1.15D-06 + Root I= 2 Norm= 7.95D-06 Max= 1.42D-06 + Root I= 3 Norm= 3.44D-06 Max= 8.39D-07 + Root I= 4 Norm= 2.70D-05 Max= 4.37D-06 + Root I= 5 Norm= 1.14D-05 Max= 2.04D-06 + Root I= 6 Norm= 1.14D-05 Max= 1.75D-06 + Root I= 7 Norm= 2.69D-06 Max= 5.00D-07 + Root I= 8 Norm= 2.69D-06 Max= 3.96D-07 + Root I= 9 Norm= 3.57D-05 Max= 5.98D-06 + Root I= 10 Norm= 9.03D-06 Max= 1.27D-06 + New vectors created: 7 + + Right Eigenvector. + + Vector Nr. 92 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 93 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 94 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 95 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 96 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 97 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 98 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 98, NOld= 91, NNew= 7 + Right eigenvalues (eV) at iteration 9 + Root 1 = 8.210534799087 + Root 2 = 8.367731970579 + Root 3 = 12.914726213550 + Root 4 = 13.125057929888 + Root 5 = 16.241193290222 + Root 6 = 16.241193290458 + Root 7 = 16.406785595558 + Root 8 = 16.406785595558 + Root 9 = 16.875124389692 + Root 10 = 17.110425675780 + Norms of the Right Residuals + Root I= 1 Norm= 4.95D-06 Max= 1.15D-06 + Root I= 2 Norm= 9.46D-07 Max= 2.34D-07 + Root I= 3 Norm= 3.44D-06 Max= 8.39D-07 + Root I= 4 Norm= 4.26D-06 Max= 9.89D-07 + Root I= 5 Norm= 2.86D-06 Max= 4.47D-07 + Root I= 6 Norm= 2.86D-06 Max= 3.85D-07 + Root I= 7 Norm= 3.47D-07 Max= 6.56D-08 + Root I= 8 Norm= 3.74D-07 Max= 5.68D-08 + Root I= 9 Norm= 7.15D-06 Max= 1.91D-06 + Root I= 10 Norm= 9.03D-06 Max= 1.27D-06 + New vectors created: 5 + + Right Eigenvector. + + Vector Nr. 99 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 100 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 101 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 102 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 103 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 103, NOld= 98, NNew= 5 + Right eigenvalues (eV) at iteration 10 + Root 1 = 8.210534799087 + Root 2 = 8.367731987105 + Root 3 = 12.914726213550 + Root 4 = 13.125058379773 + Root 5 = 16.241193596670 + Root 6 = 16.241193598203 + Root 7 = 16.406785570542 + Root 8 = 16.406785571266 + Root 9 = 16.875124226727 + Root 10 = 17.110425675780 + Norms of the Right Residuals + Root I= 1 Norm= 4.95D-06 Max= 1.15D-06 + Root I= 2 Norm= 5.33D-07 Max= 1.65D-07 + Root I= 3 Norm= 3.44D-06 Max= 8.39D-07 + Root I= 4 Norm= 2.19D-06 Max= 7.06D-07 + Root I= 5 Norm= 5.07D-07 Max= 1.25D-07 + Root I= 6 Norm= 4.90D-07 Max= 1.27D-07 + Root I= 7 Norm= 1.54D-07 Max= 2.09D-08 + Root I= 8 Norm= 1.58D-07 Max= 1.94D-08 + Root I= 9 Norm= 1.22D-06 Max= 3.95D-07 + Root I= 10 Norm= 9.03D-06 Max= 1.27D-06 + New vectors created: 4 + + Right Eigenvector. + + Vector Nr. 104 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 105 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 106 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 107 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 107, NOld= 103, NNew= 4 + Right eigenvalues (eV) at iteration 11 + Root 1 = 8.210534799087 + Root 2 = 8.367731987105 + Root 3 = 12.914726213551 + Root 4 = 13.125058379773 + Root 5 = 16.241193663760 + Root 6 = 16.241193664205 + Root 7 = 16.406785564338 + Root 8 = 16.406785567468 + Root 9 = 16.875124226727 + Root 10 = 17.110425675780 + Norms of the Right Residuals + Root I= 1 Norm= 4.95D-06 Max= 1.15D-06 + Root I= 2 Norm= 5.33D-07 Max= 1.65D-07 + Root I= 3 Norm= 3.44D-06 Max= 8.39D-07 + Root I= 4 Norm= 2.19D-06 Max= 7.06D-07 + Root I= 5 Norm= 3.28D-07 Max= 5.70D-08 + Root I= 6 Norm= 3.20D-07 Max= 5.86D-08 + Root I= 7 Norm= 1.47D-07 Max= 2.04D-08 + Root I= 8 Norm= 1.48D-07 Max= 2.75D-08 + Root I= 9 Norm= 1.22D-06 Max= 3.95D-07 + Root I= 10 Norm= 9.03D-06 Max= 1.27D-06 + New vectors created: 4 + + Right Eigenvector. + + Vector Nr. 108 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 109 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 110 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 111 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 111, NOld= 107, NNew= 4 + Right eigenvalues (eV) at iteration 12 + Root 1 = 8.210534799087 + Root 2 = 8.367731987105 + Root 3 = 12.914726213550 + Root 4 = 13.125058379773 + Root 5 = 16.241193671240 + Root 6 = 16.241193680121 + Root 7 = 16.406785564627 + Root 8 = 16.406785564627 + Root 9 = 16.875124226727 + Root 10 = 17.110425675780 + Norms of the Right Residuals + Root I= 1 Norm= 4.95D-06 Max= 1.15D-06 + Root I= 2 Norm= 5.33D-07 Max= 1.65D-07 + Root I= 3 Norm= 3.44D-06 Max= 8.39D-07 + Root I= 4 Norm= 2.19D-06 Max= 7.06D-07 + Root I= 5 Norm= 1.84D-07 Max= 3.25D-08 + Root I= 6 Norm= 7.70D-08 Max= 1.10D-08 + Root I= 7 Norm= 1.36D-07 Max= 2.19D-08 + Root I= 8 Norm= 1.39D-07 Max= 2.58D-08 + Root I= 9 Norm= 1.22D-06 Max= 3.95D-07 + Root I= 10 Norm= 9.03D-06 Max= 1.27D-06 + New vectors created: 1 + + Right Eigenvector. + + Vector Nr. 112 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 112, NOld= 111, NNew= 1 + Right eigenvalues (eV) at iteration 13 + Root 1 = 8.210534799087 + Root 2 = 8.367731987105 + Root 3 = 12.914726213550 + Root 4 = 13.125058379773 + Root 5 = 16.241193677026 + Root 6 = 16.241193679981 + Root 7 = 16.406785564627 + Root 8 = 16.406785564627 + Root 9 = 16.875124226727 + Root 10 = 17.110425675780 + Norms of the Right Residuals + Root I= 1 Norm= 4.95D-06 Max= 1.15D-06 + Root I= 2 Norm= 5.33D-07 Max= 1.65D-07 + Root I= 3 Norm= 3.44D-06 Max= 8.39D-07 + Root I= 4 Norm= 2.19D-06 Max= 7.06D-07 + Root I= 5 Norm= 1.26D-07 Max= 1.95D-08 + Root I= 6 Norm= 8.22D-08 Max= 1.21D-08 + Root I= 7 Norm= 1.40D-07 Max= 2.65D-08 + Root I= 8 Norm= 1.34D-07 Max= 1.80D-08 + Root I= 9 Norm= 1.22D-06 Max= 3.95D-07 + Root I= 10 Norm= 9.03D-06 Max= 1.27D-06 + New vectors created: 1 + + Right Eigenvector. + + Vector Nr. 113 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 113, NOld= 112, NNew= 1 + Right eigenvalues (eV) at iteration 14 + Root 1 = 8.210534799087 + Root 2 = 8.367731987105 + Root 3 = 12.914726213550 + Root 4 = 13.125058379773 + Root 5 = 16.241193679517 + Root 6 = 16.241193679517 + Root 7 = 16.406785564627 + Root 8 = 16.406785564627 + Root 9 = 16.875124226727 + Root 10 = 17.110425675780 + Norms of the Right Residuals + Root I= 1 Norm= 4.95D-06 Max= 1.15D-06 + Root I= 2 Norm= 5.33D-07 Max= 1.65D-07 + Root I= 3 Norm= 3.44D-06 Max= 8.39D-07 + Root I= 4 Norm= 2.19D-06 Max= 7.06D-07 + Root I= 5 Norm= 1.88D-07 Max= 2.58D-08 + Root I= 6 Norm= 2.02D-07 Max= 2.92D-08 + Root I= 7 Norm= 1.33D-07 Max= 2.06D-08 + Root I= 8 Norm= 1.29D-07 Max= 2.21D-08 + Root I= 9 Norm= 1.22D-06 Max= 3.95D-07 + Root I= 10 Norm= 9.03D-06 Max= 1.27D-06 + New vectors created: 3 + + Right Eigenvector. + + Vector Nr. 114 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 115 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 116 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 116, NOld= 113, NNew= 3 + Right eigenvalues (eV) at iteration 15 + Root 1 = 8.210534799087 + Root 2 = 8.367731987105 + Root 3 = 12.914726213550 + Root 4 = 13.125058379773 + Root 5 = 16.241193679515 + Root 6 = 16.241193680914 + Root 7 = 16.406785564885 + Root 8 = 16.406785564885 + Root 9 = 16.875124226727 + Root 10 = 17.110425675780 + Norms of the Right Residuals + Root I= 1 Norm= 4.95D-06 Max= 1.15D-06 + Root I= 2 Norm= 5.33D-07 Max= 1.65D-07 + Root I= 3 Norm= 3.44D-06 Max= 8.39D-07 + Root I= 4 Norm= 2.19D-06 Max= 7.06D-07 + Root I= 5 Norm= 1.15D-07 Max= 2.43D-08 + Root I= 6 Norm= 8.20D-08 Max= 1.39D-08 + Root I= 7 Norm= 1.34D-07 Max= 2.57D-08 + Root I= 8 Norm= 1.36D-07 Max= 2.22D-08 + Root I= 9 Norm= 1.22D-06 Max= 3.95D-07 + Root I= 10 Norm= 9.03D-06 Max= 1.27D-06 + New vectors created: 2 + + Right Eigenvector. + + Vector Nr. 117 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 118 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 118, NOld= 116, NNew= 2 + Right eigenvalues (eV) at iteration 16 + Root 1 = 8.210534799087 + Root 2 = 8.367731987105 + Root 3 = 12.914726213550 + Root 4 = 13.125058379773 + Root 5 = 16.241193679175 + Root 6 = 16.241193680821 + Root 7 = 16.406785564873 + Root 8 = 16.406785564873 + Root 9 = 16.875124226727 + Root 10 = 17.110425675780 + Norms of the Right Residuals + Root I= 1 Norm= 4.95D-06 Max= 1.15D-06 + Root I= 2 Norm= 5.33D-07 Max= 1.65D-07 + Root I= 3 Norm= 3.44D-06 Max= 8.39D-07 + Root I= 4 Norm= 2.19D-06 Max= 7.06D-07 + Root I= 5 Norm= 1.11D-07 Max= 2.45D-08 + Root I= 6 Norm= 8.01D-08 Max= 1.36D-08 + Root I= 7 Norm= 1.34D-07 Max= 2.61D-08 + Root I= 8 Norm= 1.32D-07 Max= 2.19D-08 + Root I= 9 Norm= 1.22D-06 Max= 3.95D-07 + Root I= 10 Norm= 9.03D-06 Max= 1.27D-06 + New vectors created: 0 + Final Eigenvalues for Irrep 1: + Root Hartree eV nm + 1 0.301731615018 8.210534799087 151.006226239718 + 2 0.307508505632 8.367731987105 148.169405680142 + 3 0.474607476039 12.914726213550 96.002180372910 + 4 0.482337041257 13.125058379773 94.463722716139 + 5 0.596852911357 16.241193679175 76.339331942686 + 6 0.596852911417 16.241193680821 76.339331934948 + 7 0.602938301447 16.406785564873 75.568847445323 + 8 0.602938301447 16.406785564873 75.568847445323 + 9 0.620149431328 16.875124226727 73.471570268877 + 10 0.628796600846 17.110425675780 72.461194064564 + + ============================================== + + EOM-CCSD transition properties + + ============================================== + + Excitation energies and oscillator strengths: + + ---------------------------------------------- + Excited State 1: Singlet-A 8.2105 eV 151.01 nm f=? + Right Eigenvector + Alpha Singles Amplitudes + I SymI A SymA Value + 1 1 2 1 0.654067 + Beta Singles Amplitudes + I SymI A SymA Value + 1 1 2 1 0.654067 + Alpha-Beta Doubles Amplitudes + I SymI J SymJ A SymA B SymB Value + 1 1 1 1 2 1 3 1 -0.188175 + 1 1 1 1 2 1 5 1 -0.156643 + 1 1 1 1 3 1 2 1 -0.188175 + 1 1 1 1 5 1 2 1 -0.156643 + + ---------------------------------------------- + Excited State 2: Singlet-A 8.3677 eV 148.17 nm f=? + Right Eigenvector + Alpha Singles Amplitudes + I SymI A SymA Value + 1 1 3 1 0.194016 + 1 1 5 1 0.113370 + Beta Singles Amplitudes + I SymI A SymA Value + 1 1 3 1 0.194016 + 1 1 5 1 0.113370 + Alpha-Beta Doubles Amplitudes + I SymI J SymJ A SymA B SymB Value + 1 1 1 1 2 1 2 1 -0.932933 + + ---------------------------------------------- + Excited State 3: Singlet-A 12.9147 eV 96.00 nm f=? + Right Eigenvector + Alpha Singles Amplitudes + I SymI A SymA Value + 1 1 4 1 0.529934 + Beta Singles Amplitudes + I SymI A SymA Value + 1 1 4 1 0.529934 + Alpha-Beta Doubles Amplitudes + I SymI J SymJ A SymA B SymB Value + 1 1 1 1 2 1 3 1 -0.442003 + 1 1 1 1 3 1 2 1 -0.442003 + + ---------------------------------------------- + Excited State 4: Singlet-A 13.1251 eV 94.46 nm f=? + Right Eigenvector + Alpha Singles Amplitudes + I SymI A SymA Value + 1 1 3 1 0.507837 + Beta Singles Amplitudes + I SymI A SymA Value + 1 1 3 1 0.507837 + Alpha-Beta Doubles Amplitudes + I SymI J SymJ A SymA B SymB Value + 1 1 1 1 2 1 2 1 0.254091 + 1 1 1 1 2 1 4 1 -0.423858 + 1 1 1 1 4 1 2 1 -0.423858 + 1 1 1 1 4 1 4 1 -0.182463 + + ---------------------------------------------- + Excited State 5: Singlet-A 16.2412 eV 76.34 nm f=? + Right Eigenvector + Alpha Singles Amplitudes + I SymI A SymA Value + 1 1 9 1 -0.478266 + Beta Singles Amplitudes + I SymI A SymA Value + 1 1 9 1 -0.478266 + Alpha-Beta Doubles Amplitudes + I SymI J SymJ A SymA B SymB Value + 1 1 1 1 2 1 6 1 -0.134656 + 1 1 1 1 2 1 7 1 0.492761 + 1 1 1 1 6 1 2 1 -0.134656 + 1 1 1 1 7 1 2 1 0.492761 + + ---------------------------------------------- + Excited State 6: Singlet-A 16.2412 eV 76.34 nm f=? + Right Eigenvector + Alpha Singles Amplitudes + I SymI A SymA Value + 1 1 8 1 0.423985 + 1 1 9 1 -0.221305 + Beta Singles Amplitudes + I SymI A SymA Value + 1 1 8 1 0.423985 + 1 1 9 1 -0.221305 + Alpha-Beta Doubles Amplitudes + I SymI J SymJ A SymA B SymB Value + 1 1 1 1 2 1 6 1 -0.499398 + 1 1 1 1 2 1 7 1 0.107457 + 1 1 1 1 6 1 2 1 -0.499398 + 1 1 1 1 7 1 2 1 0.107457 + + ---------------------------------------------- + Excited State 7: Singlet-A 16.4068 eV 75.57 nm f=? + Right Eigenvector + Alpha Singles Amplitudes + I SymI A SymA Value + 1 1 6 1 0.480678 + 1 1 7 1 0.306854 + Beta Singles Amplitudes + I SymI A SymA Value + 1 1 6 1 0.480678 + 1 1 7 1 0.306854 + Alpha-Beta Doubles Amplitudes + I SymI J SymJ A SymA B SymB Value + 1 1 1 1 2 1 8 1 -0.389816 + 1 1 1 1 2 1 9 1 -0.120173 + 1 1 1 1 8 1 2 1 -0.389816 + 1 1 1 1 9 1 2 1 -0.120173 + + ---------------------------------------------- + Excited State 8: Singlet-A 16.4068 eV 75.57 nm f=? + Right Eigenvector + Alpha Singles Amplitudes + I SymI A SymA Value + 1 1 6 1 -0.456619 + 1 1 7 1 0.341629 + Beta Singles Amplitudes + I SymI A SymA Value + 1 1 6 1 -0.456619 + 1 1 7 1 0.341629 + Alpha-Beta Doubles Amplitudes + I SymI J SymJ A SymA B SymB Value + 1 1 1 1 2 1 8 1 0.249890 + 1 1 1 1 2 1 9 1 -0.322417 + 1 1 1 1 8 1 2 1 0.249890 + 1 1 1 1 9 1 2 1 -0.322417 + + ---------------------------------------------- + Excited State 9: Singlet-A 16.8751 eV 73.47 nm f=? + Right Eigenvector + Alpha Singles Amplitudes + I SymI A SymA Value + 1 1 5 1 0.631165 + Beta Singles Amplitudes + I SymI A SymA Value + 1 1 5 1 0.631165 + Alpha-Beta Doubles Amplitudes + I SymI J SymJ A SymA B SymB Value + 1 1 1 1 2 1 2 1 0.221548 + 1 1 1 1 2 1 10 1 -0.255780 + 1 1 1 1 10 1 2 1 -0.255780 + + ---------------------------------------------- + Excited State 10: Singlet-A 17.1104 eV 72.46 nm f=? + Right Eigenvector + Alpha Singles Amplitudes + I SymI A SymA Value + 1 1 2 1 0.124096 + 1 1 10 1 -0.305743 + Beta Singles Amplitudes + I SymI A SymA Value + 1 1 2 1 0.124096 + 1 1 10 1 -0.305743 + Alpha-Beta Doubles Amplitudes + I SymI J SymJ A SymA B SymB Value + 1 1 1 1 2 1 5 1 0.605430 + 1 1 1 1 4 1 5 1 0.105667 + 1 1 1 1 5 1 2 1 0.605430 + 1 1 1 1 5 1 4 1 0.105667 + Total Energy, E(EOM-CCSD) = -0.374094133473 + SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=2 NState= 10 LETran= 350. + Discarding MO integrals. + Leave Link 913 at Fri Dec 4 13:01:58 2020, MaxMem= 33554432 cpu: 7.7 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l108.exe) + Variable Step Value + -------- ---- ----------- + 1 45 5.196747 + Leave Link 108 at Fri Dec 4 13:01:58 2020, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe) + --------------------------------------------------------------------------------------------------- + Z-MATRIX (ANGSTROMS AND DEGREES) + CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J + --------------------------------------------------------------------------------------------------- + 1 1 H + 2 2 H 1 2.750000( 1) + --------------------------------------------------------------------------------------------------- + Z-Matrix orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 0.000000 0.000000 2.750000 + --------------------------------------------------------------------- + Symmetry turned off by external request. + Stoichiometry H2 + Framework group D*H[C*(H.H)] + Deg. of freedom 1 + Full point group D*H NOp 8 + Rotational constants (GHZ): 0.0000000 132.6162249 132.6162249 + Leave Link 202 at Fri Dec 4 13:01:58 2020, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) + Standard basis: CC-pVQZ (6D, 10F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + 70 basis functions, 74 primitive gaussians, 70 cartesian basis functions + 1 alpha electrons 1 beta electrons + nuclear repulsion energy 0.1924280759 Hartrees. + IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 + IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 + NAtoms= 2 NActive= 2 NUniq= 2 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 1 integral format. + Two-electron integral symmetry is turned off. + Leave Link 301 at Fri Dec 4 13:01:58 2020, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + NBasis= 70 RedAO= T EigKep= 1.74D-03 NBF= 70 + NBsUse= 70 1.00D-06 EigRej= -1.00D+00 NBFU= 70 + Leave Link 302 at Fri Dec 4 13:01:58 2020, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l308.exe) + Leave Link 308 at Fri Dec 4 13:01:58 2020, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Fri Dec 4 13:01:58 2020, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) + Initial guess from the checkpoint file: "./Gau-33080.chk" + B after Tr= 0.000000 0.000000 0.047243 + Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. + Guess basis will be translated and rotated to current coordinates. + JPrj=2 DoOrth=T DoCkMO=T. + Generating alternative initial guess. + ExpMin= 8.99D-02 ExpMax= 8.26D+01 ExpMxC= 8.26D+01 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 + Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Harris En=-0.960873975037212 + Leave Link 401 at Fri Dec 4 13:01:58 2020, MaxMem= 33554432 cpu: 0.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe) + Closed shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + Two-electron integral symmetry not used. + Keep R1 ints in memory in canonical form, NReq=5071682. + IVT= 34094 IEndB= 34094 NGot= 33554432 MDV= 30431484 + LenX= 30431484 LenY= 30426143 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 2485 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + + Cycle 1 Pass 1 IDiag 1: + E=-0.850447150237821 + DIIS: error= 5.30D-04 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin=-0.850447150237821 IErMin= 1 ErrMin= 5.30D-04 + ErrMax= 5.30D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.21D-06 BMatP= 2.21D-06 + IDIUse=3 WtCom= 9.95D-01 WtEn= 5.30D-03 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 1.342 Goal= None Shift= 0.000 + RMSDP=5.10D-05 MaxDP=1.19D-03 OVMax= 1.73D-03 + + Cycle 2 Pass 1 IDiag 1: + E=-0.850452404226111 Delta-E= -0.000005253988 Rises=F Damp=F + DIIS: error= 7.59D-05 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin=-0.850452404226111 IErMin= 2 ErrMin= 7.59D-05 + ErrMax= 7.59D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.06D-08 BMatP= 2.21D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.170D+00 0.117D+01 + Coeff: -0.170D+00 0.117D+01 + Gap= 0.233 Goal= None Shift= 0.000 + RMSDP=1.61D-05 MaxDP=3.64D-04 DE=-5.25D-06 OVMax= 4.60D-04 + + Cycle 3 Pass 1 IDiag 1: + E=-0.850452662513981 Delta-E= -0.000000258288 Rises=F Damp=F + DIIS: error= 8.32D-06 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin=-0.850452662513981 IErMin= 3 ErrMin= 8.32D-06 + ErrMax= 8.32D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.85D-10 BMatP= 7.06D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.269D-01-0.239D+00 0.121D+01 + Coeff: 0.269D-01-0.239D+00 0.121D+01 + Gap= 0.233 Goal= None Shift= 0.000 + RMSDP=2.66D-06 MaxDP=5.41D-05 DE=-2.58D-07 OVMax= 5.84D-05 + + Cycle 4 Pass 1 IDiag 1: + E=-0.850452666080304 Delta-E= -0.000000003566 Rises=F Damp=F + DIIS: error= 5.04D-07 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin=-0.850452666080304 IErMin= 4 ErrMin= 5.04D-07 + ErrMax= 5.04D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.54D-12 BMatP= 9.85D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.260D-02 0.257D-01-0.166D+00 0.114D+01 + Coeff: -0.260D-02 0.257D-01-0.166D+00 0.114D+01 + Gap= 0.233 Goal= None Shift= 0.000 + RMSDP=1.61D-07 MaxDP=3.39D-06 DE=-3.57D-09 OVMax= 2.66D-06 + + Cycle 5 Pass 1 IDiag 1: + E=-0.850452666089467 Delta-E= -0.000000000009 Rises=F Damp=F + DIIS: error= 2.83D-08 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin=-0.850452666089467 IErMin= 5 ErrMin= 2.83D-08 + ErrMax= 2.83D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.62D-15 BMatP= 3.54D-12 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.283D-03-0.290D-02 0.194D-01-0.155D+00 0.114D+01 + Coeff: 0.283D-03-0.290D-02 0.194D-01-0.155D+00 0.114D+01 + Gap= 0.233 Goal= None Shift= 0.000 + RMSDP=6.44D-09 MaxDP=9.46D-08 DE=-9.16D-12 OVMax= 1.35D-07 + + SCF Done: E(RHF) = -0.850452666089 A.U. after 5 cycles + NFock= 5 Conv=0.64D-08 -V/T= 2.2977 + KE= 6.553781039105D-01 PE=-2.057759587158D+00 EE= 3.595007413073D-01 + Leave Link 502 at Fri Dec 4 13:01:59 2020, MaxMem= 33554432 cpu: 0.3 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) + Range of M.O.s used for correlation: 1 70 + NBasis= 70 NAE= 1 NBE= 1 NFC= 0 NFV= 0 + NROrb= 70 NOA= 1 NOB= 1 NVA= 69 NVB= 69 + + **** Warning!!: The largest alpha MO coefficient is 0.12384312D+02 + + Leave Link 801 at Fri Dec 4 13:01:59 2020, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l914.exe) + RHF ground state + Change in basis so generating new CIS guesses. + MDV= 33554432 DFT=F DoStab=F Mixed=F DoRPA=F DoScal=F NonHer=F + Keep R1, R2, and R3 ints in memory in canonical form, NReq=11207707. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 2485 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Making orbital integer symmetry assigments: + 40 initial guesses have been made. + Convergence on wavefunction: 0.001000000000000 + Davidson Disk Diagonalization: ConvIn= 1.00D-03 SkipCon=T Conv= 1.00D-03. + Max sub-space: 200 roots to seek: 40 dimension of matrix: 138 + Iteration 1 Dimension 40 NMult 0 NNew 40 + CISAX will form 40 AO SS matrices at one time. + NMat= 40 NSing= 40 JSym2X= 0. + New state 5 was old state 6 + New state 6 was old state 5 + Excitation Energies [eV] at current iteration: + Root 1 : 5.507033041023101 + Root 2 : 11.680417284197250 + Root 3 : 12.319485610547640 + Root 4 : 14.345657920082120 + Root 5 : 15.744430404104380 + Root 6 : 15.744430404104480 + Root 7 : 17.065389524640170 + Root 8 : 17.065389524640250 + Root 9 : 21.182643722658050 + Root 10 : 32.319894075020490 + Root 11 : 34.594464067779590 + Root 12 : 50.109064472505100 + Root 13 : 50.109064472506140 + Root 14 : 50.626882510424810 + Root 15 : 51.631311115473280 + Root 16 : 51.783436090403680 + Root 17 : 51.783436090404560 + Root 18 : 56.466681369240120 + Root 19 : 56.466681369240130 + Root 20 : 56.651496641943770 + Root 21 : 56.651506086611910 + Root 22 : 56.655225206446260 + Root 23 : 56.688351191087920 + Root 24 : 56.688351191087920 + Root 25 : 57.160618301774090 + Root 26 : 57.160618301774100 + Root 27 : 63.256736879502870 + Root 28 : 82.950955724239560 + Root 29 : 84.406186257075670 + Root 30 : 119.432979564416800 + Root 31 : 119.432979564421600 + Root 32 : 120.735701462176000 + Root 33 : 120.735701462179000 + Root 34 : 122.195070881893000 + Root 35 : 122.404711090680300 + Root 36 : 162.806769769426800 + Root 37 : 162.806769769427700 + Root 38 : 162.809907498988800 + Root 39 : 162.809907498989400 + Root 40 : 162.811405509972000 + Iteration 2 Dimension 62 NMult 40 NNew 22 + CISAX will form 22 AO SS matrices at one time. + NMat= 22 NSing= 22 JSym2X= 0. + Root 1 has converged. + Root 2 has converged. + Root 3 has converged. + Root 4 has converged. + Root 5 not converged, maximum delta is 0.156553086720737 + Root 6 not converged, maximum delta is 0.156553086720737 + Root 7 not converged, maximum delta is 0.433541283449155 + Root 8 not converged, maximum delta is 0.433541283449155 + Root 9 has converged. + Root 10 has converged. + Excitation Energies [eV] at current iteration: + Root 1 : 5.506995564729011 Change is -0.000037476294090 + Root 2 : 11.680373081710630 Change is -0.000044202486618 + Root 3 : 12.319431574088370 Change is -0.000054036459270 + Root 4 : 14.345636947176980 Change is -0.000020972905143 + Root 5 : 15.744422510255920 Change is -0.000007893848463 + Root 6 : 15.744422510255960 Change is -0.000007893848514 + Root 7 : 17.065380835437790 Change is -0.000008689202380 + Root 8 : 17.065380835437850 Change is -0.000008689202395 + Root 9 : 21.182630992859770 Change is -0.000012729798273 + Root 10 : 32.319780627268520 Change is -0.000113447751971 + Root 11 : 34.594339609114850 Change is -0.000124458664731 + Root 12 : 50.109002810184910 Change is -0.000061662320189 + Root 13 : 50.109002810185860 Change is -0.000061662320286 + Root 14 : 50.626822107932180 Change is -0.000060402492636 + Root 15 : 51.631212091231030 Change is -0.000099024242252 + Root 16 : 51.783368838910400 Change is -0.000067251493284 + Root 17 : 51.783368838911240 Change is -0.000067251493326 + Root 18 : 56.466567095054640 Change is -0.000114274185489 + Root 19 : 56.466567095054850 Change is -0.000114274185283 + Root 20 : 56.651369270735000 Change is -0.000127371208774 + Root 21 : 56.651369277687140 Change is -0.000136808924768 + Root 22 : 56.655076697166420 Change is -0.000148509279843 + Root 23 : 56.688211422706740 Change is -0.000139768381189 + Root 24 : 56.688211422706750 Change is -0.000139768381177 + Root 25 : 57.160490560164820 Change is -0.000127741609272 + Root 26 : 57.160490560164950 Change is -0.000127741609151 + Root 27 : 63.256601282216420 Change is -0.000135597286443 + Root 28 : 82.950314756014450 Change is -0.000640968225105 + Root 29 : 84.405555316453760 Change is -0.000630940621921 + Root 30 : 119.432552045431500 Change is -0.000427518985333 + Root 31 : 119.432552045436200 Change is -0.000427518985381 + Root 32 : 120.735268427904200 Change is -0.000433034271751 + Root 33 : 120.735268427907300 Change is -0.000433034271751 + Root 34 : 122.194650984186100 Change is -0.000419897706931 + Root 35 : 122.404287666298200 Change is -0.000423424382061 + Root 36 : 162.806768781014500 Change is -0.000000988412260 + Root 37 : 162.806768781015100 Change is -0.000000988412599 + Root 38 : 162.809905317071300 Change is -0.000002181917552 + Root 39 : 162.809905317071700 Change is -0.000002181917649 + Root 40 : 162.811404686575600 Change is -0.000000823396460 + Convergence achieved on expansion vectors. + *********************************************************************** + Excited states from singles matrix: + *********************************************************************** + + 1PDM for each excited state written to RWF 633 + Ground to excited state transition densities written to RWF 633 + Ground to excited state transition electric dipole moments (Au): + state X Y Z Dip. S. Osc. + 1 0.0000 0.0000 3.6891 13.6097 1.8362 + 2 0.0000 0.0000 0.0000 0.0000 0.0000 + 3 0.0000 0.0000 0.1505 0.0226 0.0068 + 4 0.0000 0.0000 0.0000 0.0000 0.0000 + 5 1.2265 0.8860 0.0000 2.2894 0.8831 + 6 0.8860 -1.2265 0.0000 2.2894 0.8831 + 7 0.0000 0.0000 0.0000 0.0000 0.0000 + 8 0.0000 0.0000 0.0000 0.0000 0.0000 + 9 0.0000 0.0000 0.6819 0.4650 0.2413 + 10 0.0000 0.0000 0.0000 0.0000 0.0000 + Ground to excited state transition velocity dipole moments (Au): + state X Y Z Dip. S. Osc. + 1 0.0000 0.0000 -0.1839 0.0338 0.1115 + 2 0.0000 0.0000 0.0000 0.0000 0.0000 + 3 0.0000 0.0000 0.1591 0.0253 0.0373 + 4 0.0000 0.0000 0.0000 0.0000 0.0000 + 5 -0.4721 -0.3410 0.0000 0.3391 0.3907 + 6 -0.3410 0.4721 0.0000 0.3391 0.3907 + 7 0.0000 0.0000 0.0000 0.0000 0.0000 + 8 0.0000 0.0000 0.0000 0.0000 0.0000 + 9 0.0000 0.0000 -0.4352 0.1894 0.1622 + 10 0.0000 0.0000 0.0000 0.0000 0.0000 + Ground to excited state transition magnetic dipole moments (Au): + state X Y Z + 1 0.0000 0.0000 0.0000 + 2 0.0000 0.0000 0.0000 + 3 0.0000 0.0000 0.0000 + 4 0.0000 0.0000 0.0000 + 5 0.8860 -1.2266 0.0000 + 6 -1.2266 -0.8860 0.0000 + 7 -0.7880 1.0927 0.0000 + 8 -1.0927 -0.7880 0.0000 + 9 0.0000 0.0000 0.0000 + 10 0.0000 0.0000 0.0000 + Ground to excited state transition velocity quadrupole moments (Au): + state XX YY ZZ XY XZ YZ + 1 0.0000 0.0000 -0.9559 0.0000 0.0000 0.0000 + 2 -0.8378 -0.8378 -0.2975 0.0000 0.0000 0.0000 + 3 0.0000 0.0000 0.8271 0.0000 0.0000 0.0000 + 4 0.1364 0.1364 2.7849 0.0000 0.0000 0.0000 + 5 0.0000 0.0000 0.0000 0.0000 -1.2266 -0.8860 + 6 0.0000 0.0000 0.0000 0.0000 -0.8860 1.2266 + 7 0.0000 0.0000 0.0000 0.0000 1.3370 0.9642 + 8 0.0000 0.0000 0.0000 0.0000 -0.9642 1.3370 + 9 0.0000 0.0000 -2.2615 0.0000 0.0000 0.0000 + 10 0.0119 0.0119 0.6949 0.0000 0.0000 0.0000 + <0|del|b> * + <0|del|b> * + Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss) + state XX YY ZZ R(velocity) E-M Angle + 1 0.0000 0.0000 0.0000 0.0000 90.00 + 2 0.0000 0.0000 0.0000 0.0000 90.00 + 3 0.0000 0.0000 0.0000 0.0000 90.00 + 4 0.0000 0.0000 0.0000 0.0000 90.00 + 5 0.0000 0.0000 0.0000 0.0000 90.00 + 6 0.0000 0.0000 0.0000 0.0000 90.00 + 7 0.0000 0.0000 0.0000 0.0000 90.00 + 8 0.0000 0.0000 0.0000 0.0000 90.00 + 9 0.0000 0.0000 0.0000 0.0000 90.00 + 10 0.0000 0.0000 0.0000 0.0000 90.00 + 1/2[<0|r|b>* + (<0|rxdel|b>*)*] + Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss) + state XX YY ZZ R(length) + 1 0.0000 0.0000 0.0000 0.0000 + 2 0.0000 0.0000 0.0000 0.0000 + 3 0.0000 0.0000 0.0000 0.0000 + 4 0.0000 0.0000 0.0000 0.0000 + 5 -768.5274 768.5274 0.0000 0.0000 + 6 768.5274 -768.5274 0.0000 0.0000 + 7 0.0000 0.0000 0.0000 0.0000 + 8 0.0000 0.0000 0.0000 0.0000 + 9 0.0000 0.0000 0.0000 0.0000 + 10 0.0000 0.0000 0.0000 0.0000 + 1/2[<0|del|b>* + (<0|r|b>*)*] (Au) + state X Y Z Dip. S. Osc.(frdel) + 1 0.0000 0.0000 -0.6786 0.6786 0.4524 + 2 0.0000 0.0000 0.0000 0.0000 0.0000 + 3 0.0000 0.0000 0.0239 -0.0239 -0.0160 + 4 0.0000 0.0000 0.0000 0.0000 0.0000 + 5 -0.5790 -0.3021 0.0000 0.8811 0.5874 + 6 -0.3021 -0.5790 0.0000 0.8811 0.5874 + 7 0.0000 0.0000 0.0000 0.0000 0.0000 + 8 0.0000 0.0000 0.0000 0.0000 0.0000 + 9 0.0000 0.0000 -0.2967 0.2967 0.1978 + 10 0.0000 0.0000 0.0000 0.0000 0.0000 + + Excitation energies and oscillator strengths: + + Excited state symmetry could not be determined. + Excited State 1: Singlet-?Sym 5.5070 eV 225.14 nm f=1.8362 =0.000 + 1 -> 2 0.69773 + 1 -> 4 -0.11131 + + Excited state symmetry could not be determined. + Excited State 2: Singlet-?Sym 11.6804 eV 106.15 nm f=0.0000 =0.000 + 1 -> 3 0.70378 + + Excited state symmetry could not be determined. + Excited State 3: Singlet-?Sym 12.3194 eV 100.64 nm f=0.0068 =0.000 + 1 -> 2 0.11089 + 1 -> 4 0.69784 + + Excited state symmetry could not be determined. + Excited State 4: Singlet-?Sym 14.3456 eV 86.43 nm f=0.0000 =0.000 + 1 -> 5 0.70372 + + Excited state symmetry could not be determined. + Excited State 5: Singlet-?Sym 15.7444 eV 78.75 nm f=0.8831 =0.000 + 1 -> 6 0.65335 + 1 -> 7 0.27035 + + Excited state symmetry could not be determined. + Excited State 6: Singlet-?Sym 15.7444 eV 78.75 nm f=0.8831 =0.000 + 1 -> 6 -0.27035 + 1 -> 7 0.65335 + + Excited state symmetry could not be determined. + Excited State 7: Singlet-?Sym 17.0654 eV 72.65 nm f=0.0000 =0.000 + 1 -> 8 0.54096 + 1 -> 9 0.45527 + + Excited state symmetry could not be determined. + Excited State 8: Singlet-?Sym 17.0654 eV 72.65 nm f=0.0000 =0.000 + 1 -> 8 0.45527 + 1 -> 9 -0.54096 + + Excited state symmetry could not be determined. + Excited State 9: Singlet-?Sym 21.1826 eV 58.53 nm f=0.2413 =0.000 + 1 -> 10 0.70580 + + Excited state symmetry could not be determined. + Excited State 10: Singlet-?Sym 32.3198 eV 38.36 nm f=0.0000 =0.000 + 1 -> 11 0.70678 + This state for optimization and/or second-order correction. + Total Energy, E(CIS) = 0.337277468952 + Copying the excited state density for this state as the 1-particle RhoCI density. + SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 10 LETran= 190. + Leave Link 914 at Fri Dec 4 13:02:00 2020, MaxMem= 33554432 cpu: 0.6 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) + Windowed orbitals will be sorted by symmetry type. + Range of M.O.s used for correlation: 1 70 + NBasis= 70 NAE= 1 NBE= 1 NFC= 0 NFV= 0 + NROrb= 70 NOA= 1 NOB= 1 NVA= 69 NVB= 69 + + **** Warning!!: The largest alpha MO coefficient is 0.12384312D+02 + + Leave Link 801 at Fri Dec 4 13:02:00 2020, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe) + Closed-shell transformation, MDV= 33554432 ITran=4 ISComp=1. + Semi-Direct transformation. + ModeAB= 2 MOrb= 1 LenV= 33276061 + LASXX= 166635 LTotXX= 166635 LenRXX= 166635 + LTotAB= 173881 MaxLAS= 173950 LenRXY= 173950 + NonZer= 333270 LenScr= 917504 LnRSAI= 0 + LnScr1= 0 LExtra= 0 Total= 1258089 + MaxDsk= -1 SrtSym= F ITran= 4 + DoSDTr: NPSUse= 1 + JobTyp=0 Pass 1: I= 1 to 1. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Complete sort for second half transformation. + Second half transformation complete. + Spin components of T(2) and E(2): + alpha-alpha T2 = 0.0000000000D+00 E2= 0.0000000000D+00 + alpha-beta T2 = 0.1425013285D+00 E2= -0.8290421410D-01 + beta-beta T2 = 0.0000000000D+00 E2= 0.0000000000D+00 + ANorm= 0.1068878538D+01 + E2 = -0.8290421410D-01 EUMP2 = -0.93335688018921D+00 + Leave Link 804 at Fri Dec 4 13:02:01 2020, MaxMem= 33554432 cpu: 0.3 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe) + CIDS: MDV= 33554432. + IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0 + Using DD3R+UMP44R for 1st iteration, S=T. + Using DD4RQ for 2nd and later iterations. + Keep R2 and R3 ints in memory in canonical form, NReq=8119048. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 2485 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Coupled Cluster theory with single and double substitutions + =========================================================== + Iterations= 50 Convergence= 0.100D-07 + Iteration Nr. 1 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + MP4(R+Q)= 0.11813961D-01 + Maximum subspace dimension= 5 + Norm of the A-vectors is 2.1183889D-01 conv= 1.00D-06. + RLE energy= -0.1255577089 + E3= -0.40247295D-01 EUMP3= -0.97360417476D+00 + E4(DQ)= -0.22780432D-01 UMP4(DQ)= -0.99638460633D+00 + E4(SDQ)= -0.29446209D-01 UMP4(SDQ)= -0.10030503840D+01 + VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: + DE(Corr)= -0.11106912 E(Corr)= -0.96152178861 + NORM(A)= 0.12086058D+01 + Iteration Nr. 2 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Norm of the A-vectors is 9.8312542D-02 conv= 1.00D-06. + RLE energy= -0.1655390423 + DE(Corr)= -0.14357884 E(CORR)= -0.99403150332 Delta=-3.25D-02 + NORM(A)= 0.13584842D+01 + Iteration Nr. 3 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Norm of the A-vectors is 6.2952177D-02 conv= 1.00D-06. + RLE energy= -0.1447494631 + DE(Corr)= -0.15437613 E(CORR)= -1.0048287914 Delta=-1.08D-02 + NORM(A)= 0.12759005D+01 + Iteration Nr. 4 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Norm of the A-vectors is 2.8759686D-02 conv= 1.00D-06. + RLE energy= -0.1544013928 + DE(Corr)= -0.14972174 E(CORR)= -1.0001744047 Delta= 4.65D-03 + NORM(A)= 0.13145572D+01 + Iteration Nr. 5 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Norm of the A-vectors is 1.0191787D-02 conv= 1.00D-06. + RLE energy= -0.1520225951 + DE(Corr)= -0.15278393 E(CORR)= -1.0032365981 Delta=-3.06D-03 + NORM(A)= 0.13044729D+01 + Iteration Nr. 6 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Norm of the A-vectors is 1.7769899D-04 conv= 1.00D-06. + RLE energy= -0.1520239072 + DE(Corr)= -0.15200610 E(CORR)= -1.0024587672 Delta= 7.78D-04 + NORM(A)= 0.13044996D+01 + Iteration Nr. 7 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Norm of the A-vectors is 2.5802914D-05 conv= 1.00D-06. + RLE energy= -0.1520171576 + DE(Corr)= -0.15202324 E(CORR)= -1.0024759088 Delta=-1.71D-05 + NORM(A)= 0.13044695D+01 + Iteration Nr. 8 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Norm of the A-vectors is 2.6625332D-05 conv= 1.00D-06. + RLE energy= -0.1520248843 + DE(Corr)= -0.15202164 E(CORR)= -1.0024743014 Delta= 1.61D-06 + NORM(A)= 0.13045003D+01 + Iteration Nr. 9 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Norm of the A-vectors is 6.3878729D-06 conv= 1.00D-06. + RLE energy= -0.1520230187 + DE(Corr)= -0.15202380 E(CORR)= -1.0024764683 Delta=-2.17D-06 + NORM(A)= 0.13044928D+01 + Iteration Nr. 10 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Norm of the A-vectors is 1.7529408D-06 conv= 1.00D-06. + RLE energy= -0.1520234743 + DE(Corr)= -0.15202333 E(CORR)= -1.0024759914 Delta= 4.77D-07 + NORM(A)= 0.13044946D+01 + Iteration Nr. 11 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Norm of the A-vectors is 1.8667307D-07 conv= 1.00D-06. + RLE energy= -0.1520234400 + DE(Corr)= -0.15202345 E(CORR)= -1.0024761120 Delta=-1.21D-07 + NORM(A)= 0.13044944D+01 + Iteration Nr. 12 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Norm of the A-vectors is 3.2581311D-08 conv= 1.00D-06. + RLE energy= -0.1520234358 + DE(Corr)= -0.15202344 E(CORR)= -1.0024761016 Delta= 1.05D-08 + NORM(A)= 0.13044944D+01 + Iteration Nr. 13 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Norm of the A-vectors is 1.1673342D-08 conv= 1.00D-06. + RLE energy= -0.1520234323 + DE(Corr)= -0.15202343 E(CORR)= -1.0024761002 Delta= 1.33D-09 + NORM(A)= 0.13044944D+01 + CI/CC converged in 13 iterations to DelEn= 1.33D-09 Conv= 1.00D-08 ErrA1= 1.17D-08 Conv= 1.00D-06 + Dominant configurations: + *********************** + Spin Case I J A B Value + AA 1 3 0.128360D+00 + ABAB 1 1 2 2 -0.781598D+00 + ABAB 1 1 2 4 -0.147093D+00 + ABAB 1 1 4 2 -0.147093D+00 + Largest amplitude= 7.82D-01 + + Z-AMPLITUDE ITERATIONS + + + ====================================== + + EOM-CCSD + + ====================================== + + Processing Closed Shell Singlets + + ***************************************************** + Starting Irrep 1 + Dimension of the space: + Singles AA= 69, Singles BB= 69, Doubles AA= 0, + Doubles AB= 4761, Doubles BB= 0, Total= 4830 + EnOnly = T DoTwo = F, DoSame = F, DoRgt = T, DoLft = F, DoTrip = F, + MSek = 10, InMSek = 10, MConv = 10, MaxMI = 200, Conv = 1.00D-05 + + Right Eigenvector. + + Vector Nr. 1 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 2 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 3 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 4 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 5 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 6 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 7 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 8 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 9 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 10 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 10, NOld= 0, NNew= 10 + Right eigenvalues (eV) at iteration 1 + Root 1 = 9.850823235454 + Root 2 = 15.541170809701 + Root 3 = 16.590953041014 + Root 4 = 18.256323938977 + Root 5 = 19.696059031456 + Root 6 = 19.696059031456 + Root 7 = 21.072129918242 + Root 8 = 21.072129918242 + Root 9 = 25.242636410090 + Root 10 = 36.498394644807 + Norms of the Right Residuals + Root I= 1 Norm= 4.38D-01 Max= 8.77D-02 + Root I= 2 Norm= 4.40D-01 Max= 1.64D-01 + Root I= 3 Norm= 4.74D-01 Max= 1.36D-01 + Root I= 4 Norm= 3.40D-01 Max= 1.39D-01 + Root I= 5 Norm= 3.45D-01 Max= 1.53D-01 + Root I= 6 Norm= 3.47D-01 Max= 1.61D-01 + Root I= 7 Norm= 3.68D-01 Max= 1.51D-01 + Root I= 8 Norm= 3.68D-01 Max= 1.59D-01 + Root I= 9 Norm= 3.95D-01 Max= 1.54D-01 + Root I= 10 Norm= 5.57D-01 Max= 1.85D-01 + New vectors created: 10 + + Right Eigenvector. + + Vector Nr. 11 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 12 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 13 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 14 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 15 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 16 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 17 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 18 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 19 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 20 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 20, NOld= 10, NNew= 10 + Right eigenvalues (eV) at iteration 2 + Root 1 = 8.359468686485 + Root 2 = 9.817091262813 + Root 3 = 13.337649675008 + Root 4 = 14.776408968143 + Root 5 = 16.790760444899 + Root 6 = 16.790760444899 + Root 7 = 16.888596062823 + Root 8 = 16.888596062823 + Root 9 = 17.219058202059 + Root 10 = 17.330140897267 + Norms of the Right Residuals + Root I= 1 Norm= 1.59D-01 Max= 3.94D-02 + Root I= 2 Norm= 2.47D-01 Max= 7.41D-02 + Root I= 3 Norm= 2.21D-01 Max= 6.49D-02 + Root I= 4 Norm= 3.41D-01 Max= 8.93D-02 + Root I= 5 Norm= 2.52D-01 Max= 4.82D-02 + Root I= 6 Norm= 2.49D-01 Max= 5.12D-02 + Root I= 7 Norm= 2.55D-01 Max= 6.05D-02 + Root I= 8 Norm= 2.53D-01 Max= 5.41D-02 + Root I= 9 Norm= 2.20D-01 Max= 4.20D-02 + Root I= 10 Norm= 1.55D-01 Max= 3.66D-02 + New vectors created: 10 + + Right Eigenvector. + + Vector Nr. 21 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 22 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 23 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 24 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 25 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 26 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 27 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 28 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 29 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 30 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 30, NOld= 20, NNew= 10 + Right eigenvalues (eV) at iteration 3 + Root 1 = 8.263715483607 + Root 2 = 8.602190151265 + Root 3 = 12.939441406468 + Root 4 = 13.325140529987 + Root 5 = 16.279344624133 + Root 6 = 16.279344624133 + Root 7 = 16.450609041131 + Root 8 = 16.450609041143 + Root 9 = 16.829796908193 + Root 10 = 16.996806798735 + Norms of the Right Residuals + Root I= 1 Norm= 3.06D-02 Max= 6.64D-03 + Root I= 2 Norm= 1.30D-01 Max= 2.20D-02 + Root I= 3 Norm= 5.40D-02 Max= 1.14D-02 + Root I= 4 Norm= 1.45D-01 Max= 2.96D-02 + Root I= 5 Norm= 5.25D-02 Max= 8.87D-03 + Root I= 6 Norm= 5.27D-02 Max= 9.35D-03 + Root I= 7 Norm= 5.14D-02 Max= 8.24D-03 + Root I= 8 Norm= 5.14D-02 Max= 8.69D-03 + Root I= 9 Norm= 8.37D-02 Max= 1.29D-02 + Root I= 10 Norm= 4.02D-02 Max= 6.60D-03 + New vectors created: 10 + + Right Eigenvector. + + Vector Nr. 31 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 32 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 33 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 34 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 35 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 36 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 37 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 38 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 39 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 40 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 40, NOld= 30, NNew= 10 + Right eigenvalues (eV) at iteration 4 + Root 1 = 8.262540335708 + Root 2 = 8.415431176668 + Root 3 = 12.927842030454 + Root 4 = 13.153288858154 + Root 5 = 16.248633134442 + Root 6 = 16.248633134442 + Root 7 = 16.424649398406 + Root 8 = 16.424649398413 + Root 9 = 16.799250695064 + Root 10 = 16.974846055881 + Norms of the Right Residuals + Root I= 1 Norm= 4.09D-03 Max= 9.73D-04 + Root I= 2 Norm= 2.18D-02 Max= 3.18D-03 + Root I= 3 Norm= 9.33D-03 Max= 2.00D-03 + Root I= 4 Norm= 3.24D-02 Max= 5.58D-03 + Root I= 5 Norm= 1.55D-02 Max= 3.46D-03 + Root I= 6 Norm= 1.55D-02 Max= 3.45D-03 + Root I= 7 Norm= 1.38D-02 Max= 2.99D-03 + Root I= 8 Norm= 1.38D-02 Max= 2.95D-03 + Root I= 9 Norm= 1.74D-02 Max= 2.66D-03 + Root I= 10 Norm= 1.19D-02 Max= 1.92D-03 + New vectors created: 10 + + Right Eigenvector. + + Vector Nr. 41 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 42 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 43 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 44 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 45 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 46 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 47 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 48 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 49 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 50 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 50, NOld= 40, NNew= 10 + Right eigenvalues (eV) at iteration 5 + Root 1 = 8.262610332396 + Root 2 = 8.401280365253 + Root 3 = 12.923571994580 + Root 4 = 13.125651511554 + Root 5 = 16.234686556833 + Root 6 = 16.234686556833 + Root 7 = 16.410959331153 + Root 8 = 16.410959331160 + Root 9 = 16.790360341864 + Root 10 = 16.968724842760 + Norms of the Right Residuals + Root I= 1 Norm= 5.50D-04 Max= 9.46D-05 + Root I= 2 Norm= 3.90D-03 Max= 7.03D-04 + Root I= 3 Norm= 1.54D-03 Max= 3.61D-04 + Root I= 4 Norm= 7.46D-03 Max= 1.51D-03 + Root I= 5 Norm= 3.20D-03 Max= 5.52D-04 + Root I= 6 Norm= 3.19D-03 Max= 5.46D-04 + Root I= 7 Norm= 3.22D-03 Max= 5.12D-04 + Root I= 8 Norm= 3.22D-03 Max= 5.17D-04 + Root I= 9 Norm= 5.11D-03 Max= 9.16D-04 + Root I= 10 Norm= 2.69D-03 Max= 3.80D-04 + New vectors created: 10 + + Right Eigenvector. + + Vector Nr. 51 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 52 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 53 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 54 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 55 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 56 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 57 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 58 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 59 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 60 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 60, NOld= 50, NNew= 10 + Right eigenvalues (eV) at iteration 6 + Root 1 = 8.262608024095 + Root 2 = 8.399613573105 + Root 3 = 12.922948864902 + Root 4 = 13.122737446696 + Root 5 = 16.233859036033 + Root 6 = 16.233859036033 + Root 7 = 16.410058133476 + Root 8 = 16.410058133476 + Root 9 = 16.786000431279 + Root 10 = 16.968857805802 + Norms of the Right Residuals + Root I= 1 Norm= 6.66D-05 Max= 1.10D-05 + Root I= 2 Norm= 6.34D-04 Max= 1.50D-04 + Root I= 3 Norm= 2.37D-04 Max= 2.97D-05 + Root I= 4 Norm= 1.38D-03 Max= 3.03D-04 + Root I= 5 Norm= 6.08D-04 Max= 1.08D-04 + Root I= 6 Norm= 7.40D-04 Max= 1.05D-04 + Root I= 7 Norm= 3.81D-04 Max= 4.74D-05 + Root I= 8 Norm= 3.79D-04 Max= 4.06D-05 + Root I= 9 Norm= 1.32D-03 Max= 3.13D-04 + Root I= 10 Norm= 4.38D-04 Max= 6.18D-05 + New vectors created: 10 + + Right Eigenvector. + + Vector Nr. 61 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 62 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 63 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 64 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 65 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 66 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 67 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 68 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 69 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 70 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 70, NOld= 60, NNew= 10 + Right eigenvalues (eV) at iteration 7 + Root 1 = 8.262608269271 + Root 2 = 8.399577062600 + Root 3 = 12.922908604675 + Root 4 = 13.122470603535 + Root 5 = 16.233786743375 + Root 6 = 16.233786743375 + Root 7 = 16.409992279511 + Root 8 = 16.409992279511 + Root 9 = 16.785684798137 + Root 10 = 16.968899884509 + Norms of the Right Residuals + Root I= 1 Norm= 6.45D-06 Max= 1.04D-06 + Root I= 2 Norm= 4.70D-05 Max= 1.03D-05 + Root I= 3 Norm= 2.68D-05 Max= 4.88D-06 + Root I= 4 Norm= 1.23D-04 Max= 2.56D-05 + Root I= 5 Norm= 8.00D-05 Max= 1.10D-05 + Root I= 6 Norm= 7.61D-05 Max= 1.01D-05 + Root I= 7 Norm= 6.82D-05 Max= 1.02D-05 + Root I= 8 Norm= 6.98D-05 Max= 8.87D-06 + Root I= 9 Norm= 1.38D-04 Max= 4.13D-05 + Root I= 10 Norm= 5.49D-05 Max= 8.95D-06 + New vectors created: 9 + + Right Eigenvector. + + Vector Nr. 71 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 72 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 73 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 74 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 75 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 76 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 77 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 78 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 79 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 79, NOld= 70, NNew= 9 + Right eigenvalues (eV) at iteration 8 + Root 1 = 8.262608263546 + Root 2 = 8.399582983314 + Root 3 = 12.922907979209 + Root 4 = 13.122457967214 + Root 5 = 16.233782026270 + Root 6 = 16.233782026270 + Root 7 = 16.409988932342 + Root 8 = 16.409988932450 + Root 9 = 16.785705100623 + Root 10 = 16.968897905336 + Norms of the Right Residuals + Root I= 1 Norm= 4.49D-06 Max= 9.60D-07 + Root I= 2 Norm= 6.22D-06 Max= 1.14D-06 + Root I= 3 Norm= 3.05D-06 Max= 6.61D-07 + Root I= 4 Norm= 1.90D-05 Max= 3.63D-06 + Root I= 5 Norm= 8.73D-06 Max= 1.29D-06 + Root I= 6 Norm= 8.59D-06 Max= 1.37D-06 + Root I= 7 Norm= 7.63D-06 Max= 1.22D-06 + Root I= 8 Norm= 7.62D-06 Max= 1.03D-06 + Root I= 9 Norm= 2.41D-05 Max= 4.72D-06 + Root I= 10 Norm= 7.35D-06 Max= 1.33D-06 + New vectors created: 7 + + Right Eigenvector. + + Vector Nr. 80 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 81 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 82 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 83 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 84 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 85 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 86 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 86, NOld= 79, NNew= 7 + Right eigenvalues (eV) at iteration 9 + Root 1 = 8.262608263546 + Root 2 = 8.399583691388 + Root 3 = 12.922907979209 + Root 4 = 13.122457829999 + Root 5 = 16.233782483583 + Root 6 = 16.233782483822 + Root 7 = 16.409989220320 + Root 8 = 16.409989220320 + Root 9 = 16.785707443199 + Root 10 = 16.968897905336 + Norms of the Right Residuals + Root I= 1 Norm= 4.49D-06 Max= 9.60D-07 + Root I= 2 Norm= 8.23D-07 Max= 1.54D-07 + Root I= 3 Norm= 3.05D-06 Max= 6.61D-07 + Root I= 4 Norm= 3.46D-06 Max= 5.62D-07 + Root I= 5 Norm= 3.29D-06 Max= 4.73D-07 + Root I= 6 Norm= 3.28D-06 Max= 4.96D-07 + Root I= 7 Norm= 2.68D-06 Max= 4.78D-07 + Root I= 8 Norm= 1.60D-06 Max= 2.42D-07 + Root I= 9 Norm= 4.69D-06 Max= 7.73D-07 + Root I= 10 Norm= 7.35D-06 Max= 1.33D-06 + New vectors created: 4 + + Right Eigenvector. + + Vector Nr. 87 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 88 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 89 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 90 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 90, NOld= 86, NNew= 4 + Right eigenvalues (eV) at iteration 10 + Root 1 = 8.262608263546 + Root 2 = 8.399583691388 + Root 3 = 12.922907979209 + Root 4 = 13.122457829999 + Root 5 = 16.233782740617 + Root 6 = 16.233782741809 + Root 7 = 16.409989310726 + Root 8 = 16.409989314142 + Root 9 = 16.785707443199 + Root 10 = 16.968897905336 + Norms of the Right Residuals + Root I= 1 Norm= 4.49D-06 Max= 9.60D-07 + Root I= 2 Norm= 8.23D-07 Max= 1.54D-07 + Root I= 3 Norm= 3.05D-06 Max= 6.61D-07 + Root I= 4 Norm= 3.46D-06 Max= 5.62D-07 + Root I= 5 Norm= 4.79D-07 Max= 1.17D-07 + Root I= 6 Norm= 4.50D-07 Max= 1.04D-07 + Root I= 7 Norm= 5.86D-07 Max= 8.72D-08 + Root I= 8 Norm= 3.34D-07 Max= 6.28D-08 + Root I= 9 Norm= 4.69D-06 Max= 7.73D-07 + Root I= 10 Norm= 7.35D-06 Max= 1.33D-06 + New vectors created: 4 + + Right Eigenvector. + + Vector Nr. 91 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 92 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 93 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 94 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 94, NOld= 90, NNew= 4 + Right eigenvalues (eV) at iteration 11 + Root 1 = 8.262608263546 + Root 2 = 8.399583691388 + Root 3 = 12.922907979209 + Root 4 = 13.122457829999 + Root 5 = 16.233782799714 + Root 6 = 16.233782799714 + Root 7 = 16.409989328030 + Root 8 = 16.409989328030 + Root 9 = 16.785707443199 + Root 10 = 16.968897905336 + Norms of the Right Residuals + Root I= 1 Norm= 4.49D-06 Max= 9.60D-07 + Root I= 2 Norm= 8.23D-07 Max= 1.54D-07 + Root I= 3 Norm= 3.05D-06 Max= 6.61D-07 + Root I= 4 Norm= 3.46D-06 Max= 5.62D-07 + Root I= 5 Norm= 1.29D-07 Max= 2.10D-08 + Root I= 6 Norm= 1.91D-07 Max= 2.90D-08 + Root I= 7 Norm= 1.46D-07 Max= 2.16D-08 + Root I= 8 Norm= 1.36D-07 Max= 2.77D-08 + Root I= 9 Norm= 4.69D-06 Max= 7.73D-07 + Root I= 10 Norm= 7.35D-06 Max= 1.33D-06 + New vectors created: 4 + + Right Eigenvector. + + Vector Nr. 95 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 96 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 97 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 98 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 98, NOld= 94, NNew= 4 + Right eigenvalues (eV) at iteration 12 + Root 1 = 8.262608263546 + Root 2 = 8.399583691388 + Root 3 = 12.922907979209 + Root 4 = 13.122457829999 + Root 5 = 16.233782812054 + Root 6 = 16.233782812054 + Root 7 = 16.409989334561 + Root 8 = 16.409989337690 + Root 9 = 16.785707443199 + Root 10 = 16.968897905336 + Norms of the Right Residuals + Root I= 1 Norm= 4.49D-06 Max= 9.60D-07 + Root I= 2 Norm= 8.23D-07 Max= 1.54D-07 + Root I= 3 Norm= 3.05D-06 Max= 6.61D-07 + Root I= 4 Norm= 3.46D-06 Max= 5.62D-07 + Root I= 5 Norm= 1.84D-07 Max= 3.50D-08 + Root I= 6 Norm= 1.79D-07 Max= 3.69D-08 + Root I= 7 Norm= 1.51D-07 Max= 2.37D-08 + Root I= 8 Norm= 1.41D-07 Max= 2.23D-08 + Root I= 9 Norm= 4.69D-06 Max= 7.73D-07 + Root I= 10 Norm= 7.35D-06 Max= 1.33D-06 + New vectors created: 4 + + Right Eigenvector. + + Vector Nr. 99 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 100 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 101 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 102 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 102, NOld= 98, NNew= 4 + Right eigenvalues (eV) at iteration 13 + Root 1 = 8.262608263546 + Root 2 = 8.399583691388 + Root 3 = 12.922907979209 + Root 4 = 13.122457829999 + Root 5 = 16.233782812092 + Root 6 = 16.233782812092 + Root 7 = 16.409989335251 + Root 8 = 16.409989337094 + Root 9 = 16.785707443199 + Root 10 = 16.968897905336 + Norms of the Right Residuals + Root I= 1 Norm= 4.49D-06 Max= 9.60D-07 + Root I= 2 Norm= 8.23D-07 Max= 1.54D-07 + Root I= 3 Norm= 3.05D-06 Max= 6.61D-07 + Root I= 4 Norm= 3.46D-06 Max= 5.62D-07 + Root I= 5 Norm= 1.01D-07 Max= 1.58D-08 + Root I= 6 Norm= 1.22D-07 Max= 2.33D-08 + Root I= 7 Norm= 1.49D-07 Max= 2.74D-08 + Root I= 8 Norm= 1.43D-07 Max= 2.35D-08 + Root I= 9 Norm= 4.69D-06 Max= 7.73D-07 + Root I= 10 Norm= 7.35D-06 Max= 1.33D-06 + New vectors created: 2 + + Right Eigenvector. + + Vector Nr. 103 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 104 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 104, NOld= 102, NNew= 2 + Right eigenvalues (eV) at iteration 14 + Root 1 = 8.262608263546 + Root 2 = 8.399583691388 + Root 3 = 12.922907979209 + Root 4 = 13.122457829999 + Root 5 = 16.233782812092 + Root 6 = 16.233782812092 + Root 7 = 16.409989335626 + Root 8 = 16.409989336965 + Root 9 = 16.785707443199 + Root 10 = 16.968897905336 + Norms of the Right Residuals + Root I= 1 Norm= 4.49D-06 Max= 9.60D-07 + Root I= 2 Norm= 8.23D-07 Max= 1.54D-07 + Root I= 3 Norm= 3.05D-06 Max= 6.61D-07 + Root I= 4 Norm= 3.46D-06 Max= 5.62D-07 + Root I= 5 Norm= 1.27D-07 Max= 2.12D-08 + Root I= 6 Norm= 1.24D-07 Max= 2.36D-08 + Root I= 7 Norm= 1.42D-07 Max= 1.71D-08 + Root I= 8 Norm= 1.38D-07 Max= 2.69D-08 + Root I= 9 Norm= 4.69D-06 Max= 7.73D-07 + Root I= 10 Norm= 7.35D-06 Max= 1.33D-06 + New vectors created: 2 + + Right Eigenvector. + + Vector Nr. 105 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 106 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 106, NOld= 104, NNew= 2 + Right eigenvalues (eV) at iteration 15 + Root 1 = 8.262608263546 + Root 2 = 8.399583691388 + Root 3 = 12.922907979209 + Root 4 = 13.122457829999 + Root 5 = 16.233782812677 + Root 6 = 16.233782814717 + Root 7 = 16.409989335627 + Root 8 = 16.409989337119 + Root 9 = 16.785707443199 + Root 10 = 16.968897905336 + Norms of the Right Residuals + Root I= 1 Norm= 4.49D-06 Max= 9.60D-07 + Root I= 2 Norm= 8.23D-07 Max= 1.54D-07 + Root I= 3 Norm= 3.05D-06 Max= 6.61D-07 + Root I= 4 Norm= 3.46D-06 Max= 5.62D-07 + Root I= 5 Norm= 1.02D-07 Max= 1.60D-08 + Root I= 6 Norm= 1.04D-07 Max= 1.62D-08 + Root I= 7 Norm= 1.32D-07 Max= 1.64D-08 + Root I= 8 Norm= 1.29D-07 Max= 2.55D-08 + Root I= 9 Norm= 4.69D-06 Max= 7.73D-07 + Root I= 10 Norm= 7.35D-06 Max= 1.33D-06 + New vectors created: 0 + Final Eigenvalues for Irrep 1: + Root Hartree eV nm + 1 0.303645279708 8.262608263546 150.054539181052 + 2 0.308679034277 8.399583691388 147.607538774957 + 3 0.474908150407 12.922907979209 95.941399367287 + 4 0.482241472807 13.122457829999 94.482443112574 + 5 0.596580567012 16.233782812677 76.374181527906 + 6 0.596580567087 16.233782814717 76.374181518308 + 7 0.603056037861 16.409989335627 75.554093915723 + 8 0.603056037916 16.409989337119 75.554093908856 + 9 0.616863424854 16.785707443199 73.862950347220 + 10 0.623595550757 16.968897905336 73.065551006120 + + ============================================== + + EOM-CCSD transition properties + + ============================================== + + Excitation energies and oscillator strengths: + + ---------------------------------------------- + Excited State 1: Singlet-A 8.2626 eV 150.05 nm f=? + Right Eigenvector + Alpha Singles Amplitudes + I SymI A SymA Value + 1 1 2 1 -0.652437 + Beta Singles Amplitudes + I SymI A SymA Value + 1 1 2 1 -0.652437 + Alpha-Beta Doubles Amplitudes + I SymI J SymJ A SymA B SymB Value + 1 1 1 1 2 1 3 1 0.198148 + 1 1 1 1 2 1 5 1 0.151294 + 1 1 1 1 3 1 2 1 0.198148 + 1 1 1 1 5 1 2 1 0.151294 + + ---------------------------------------------- + Excited State 2: Singlet-A 8.3996 eV 147.61 nm f=? + Right Eigenvector + Alpha Singles Amplitudes + I SymI A SymA Value + 1 1 3 1 -0.197590 + 1 1 5 1 -0.107644 + Beta Singles Amplitudes + I SymI A SymA Value + 1 1 3 1 -0.197590 + 1 1 5 1 -0.107644 + Alpha-Beta Doubles Amplitudes + I SymI J SymJ A SymA B SymB Value + 1 1 1 1 2 1 2 1 0.933380 + + ---------------------------------------------- + Excited State 3: Singlet-A 12.9229 eV 95.94 nm f=? + Right Eigenvector + Alpha Singles Amplitudes + I SymI A SymA Value + 1 1 4 1 -0.529705 + Beta Singles Amplitudes + I SymI A SymA Value + 1 1 4 1 -0.529705 + Alpha-Beta Doubles Amplitudes + I SymI J SymJ A SymA B SymB Value + 1 1 1 1 2 1 3 1 0.440862 + 1 1 1 1 2 1 5 1 -0.100415 + 1 1 1 1 3 1 2 1 0.440862 + 1 1 1 1 5 1 2 1 -0.100415 + + ---------------------------------------------- + Excited State 4: Singlet-A 13.1225 eV 94.48 nm f=? + Right Eigenvector + Alpha Singles Amplitudes + I SymI A SymA Value + 1 1 3 1 -0.502016 + Beta Singles Amplitudes + I SymI A SymA Value + 1 1 3 1 -0.502016 + Alpha-Beta Doubles Amplitudes + I SymI J SymJ A SymA B SymB Value + 1 1 1 1 2 1 2 1 -0.253858 + 1 1 1 1 2 1 4 1 0.430272 + 1 1 1 1 4 1 2 1 0.430272 + 1 1 1 1 4 1 4 1 0.181722 + + ---------------------------------------------- + Excited State 5: Singlet-A 16.2338 eV 76.37 nm f=? + Right Eigenvector + Alpha Singles Amplitudes + I SymI A SymA Value + 1 1 8 1 -0.480269 + Beta Singles Amplitudes + I SymI A SymA Value + 1 1 8 1 -0.480269 + Alpha-Beta Doubles Amplitudes + I SymI J SymJ A SymA B SymB Value + 1 1 1 1 2 1 6 1 0.484018 + 1 1 1 1 2 1 7 1 -0.158182 + 1 1 1 1 6 1 2 1 0.484018 + 1 1 1 1 7 1 2 1 -0.158182 + + ---------------------------------------------- + Excited State 6: Singlet-A 16.2338 eV 76.37 nm f=? + Right Eigenvector + Alpha Singles Amplitudes + I SymI A SymA Value + 1 1 8 1 -0.159510 + 1 1 9 1 0.453029 + Beta Singles Amplitudes + I SymI A SymA Value + 1 1 8 1 -0.159510 + 1 1 9 1 0.453029 + Alpha-Beta Doubles Amplitudes + I SymI J SymJ A SymA B SymB Value + 1 1 1 1 2 1 7 1 -0.508948 + 1 1 1 1 7 1 2 1 -0.508948 + + ---------------------------------------------- + Excited State 7: Singlet-A 16.4100 eV 75.55 nm f=? + Right Eigenvector + Alpha Singles Amplitudes + I SymI A SymA Value + 1 1 6 1 0.481545 + 1 1 7 1 -0.295129 + Beta Singles Amplitudes + I SymI A SymA Value + 1 1 6 1 0.481545 + 1 1 7 1 -0.295129 + Alpha-Beta Doubles Amplitudes + I SymI J SymJ A SymA B SymB Value + 1 1 1 1 2 1 8 1 -0.403266 + 1 1 1 1 2 1 9 1 0.100131 + 1 1 1 1 8 1 2 1 -0.403266 + 1 1 1 1 9 1 2 1 0.100131 + + ---------------------------------------------- + Excited State 8: Singlet-A 16.4100 eV 75.55 nm f=? + Right Eigenvector + Alpha Singles Amplitudes + I SymI A SymA Value + 1 1 6 1 -0.174925 + 1 1 7 1 0.537017 + Beta Singles Amplitudes + I SymI A SymA Value + 1 1 6 1 -0.174925 + 1 1 7 1 0.537017 + Alpha-Beta Doubles Amplitudes + I SymI J SymJ A SymA B SymB Value + 1 1 1 1 2 1 8 1 0.241885 + 1 1 1 1 2 1 9 1 -0.337848 + 1 1 1 1 8 1 2 1 0.241885 + 1 1 1 1 9 1 2 1 -0.337848 + + ---------------------------------------------- + Excited State 9: Singlet-A 16.7857 eV 73.86 nm f=? + Right Eigenvector + Alpha Singles Amplitudes + I SymI A SymA Value + 1 1 5 1 -0.625502 + Beta Singles Amplitudes + I SymI A SymA Value + 1 1 5 1 -0.625502 + Alpha-Beta Doubles Amplitudes + I SymI J SymJ A SymA B SymB Value + 1 1 1 1 2 1 2 1 -0.221435 + 1 1 1 1 2 1 10 1 0.263220 + 1 1 1 1 10 1 2 1 0.263220 + + ---------------------------------------------- + Excited State 10: Singlet-A 16.9689 eV 73.07 nm f=? + Right Eigenvector + Alpha Singles Amplitudes + I SymI A SymA Value + 1 1 2 1 0.126608 + 1 1 10 1 -0.310575 + Beta Singles Amplitudes + I SymI A SymA Value + 1 1 2 1 0.126608 + 1 1 10 1 -0.310575 + Alpha-Beta Doubles Amplitudes + I SymI J SymJ A SymA B SymB Value + 1 1 1 1 2 1 5 1 0.601154 + 1 1 1 1 4 1 5 1 0.101707 + 1 1 1 1 5 1 2 1 0.601154 + 1 1 1 1 5 1 4 1 0.101707 + Total Energy, E(EOM-CCSD) = -0.378880549465 + SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=2 NState= 10 LETran= 350. + Discarding MO integrals. + Leave Link 913 at Fri Dec 4 13:03:05 2020, MaxMem= 33554432 cpu: 7.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l108.exe) + Variable Step Value + -------- ---- ----------- + 1 46 5.291233 + Leave Link 108 at Fri Dec 4 13:03:05 2020, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe) + --------------------------------------------------------------------------------------------------- + Z-MATRIX (ANGSTROMS AND DEGREES) + CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J + --------------------------------------------------------------------------------------------------- + 1 1 H + 2 2 H 1 2.800000( 1) + --------------------------------------------------------------------------------------------------- + Z-Matrix orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 0.000000 0.000000 2.800000 + --------------------------------------------------------------------- + Symmetry turned off by external request. + Stoichiometry H2 + Framework group D*H[C*(H.H)] + Deg. of freedom 1 + Full point group D*H NOp 8 + Rotational constants (GHZ): 0.0000000 127.9222195 127.9222195 + Leave Link 202 at Fri Dec 4 13:03:05 2020, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) + Standard basis: CC-pVQZ (6D, 10F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + 70 basis functions, 74 primitive gaussians, 70 cartesian basis functions + 1 alpha electrons 1 beta electrons + nuclear repulsion energy 0.1889918602 Hartrees. + IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 + IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 + NAtoms= 2 NActive= 2 NUniq= 2 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 1 integral format. + Two-electron integral symmetry is turned off. + Leave Link 301 at Fri Dec 4 13:03:05 2020, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + NBasis= 70 RedAO= T EigKep= 1.74D-03 NBF= 70 + NBsUse= 70 1.00D-06 EigRej= -1.00D+00 NBFU= 70 + Leave Link 302 at Fri Dec 4 13:03:05 2020, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l308.exe) + Leave Link 308 at Fri Dec 4 13:03:05 2020, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Fri Dec 4 13:03:05 2020, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) + Initial guess from the checkpoint file: "./Gau-33080.chk" + B after Tr= 0.000000 0.000000 0.047243 + Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. + Guess basis will be translated and rotated to current coordinates. + JPrj=2 DoOrth=T DoCkMO=T. + Generating alternative initial guess. + ExpMin= 8.99D-02 ExpMax= 8.26D+01 ExpMxC= 8.26D+01 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 + Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Harris En=-0.958722226465549 + Leave Link 401 at Fri Dec 4 13:03:06 2020, MaxMem= 33554432 cpu: 0.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe) + Closed shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + Two-electron integral symmetry not used. + Keep R1 ints in memory in canonical form, NReq=5071682. + IVT= 34094 IEndB= 34094 NGot= 33554432 MDV= 30431484 + LenX= 30431484 LenY= 30426143 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 2485 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + + Cycle 1 Pass 1 IDiag 1: + E=-0.846801142693882 + DIIS: error= 4.91D-04 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin=-0.846801142693882 IErMin= 1 ErrMin= 4.91D-04 + ErrMax= 4.91D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.98D-06 BMatP= 1.98D-06 + IDIUse=3 WtCom= 9.95D-01 WtEn= 4.91D-03 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 1.324 Goal= None Shift= 0.000 + RMSDP=5.02D-05 MaxDP=1.16D-03 OVMax= 1.65D-03 + + Cycle 2 Pass 1 IDiag 1: + E=-0.846805896279446 Delta-E= -0.000004753586 Rises=F Damp=F + DIIS: error= 6.94D-05 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin=-0.846805896279446 IErMin= 2 ErrMin= 6.94D-05 + ErrMax= 6.94D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.35D-08 BMatP= 1.98D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.171D+00 0.117D+01 + Coeff: -0.171D+00 0.117D+01 + Gap= 0.228 Goal= None Shift= 0.000 + RMSDP=1.56D-05 MaxDP=3.54D-04 DE=-4.75D-06 OVMax= 4.38D-04 + + Cycle 3 Pass 1 IDiag 1: + E=-0.846806129941390 Delta-E= -0.000000233662 Rises=F Damp=F + DIIS: error= 7.26D-06 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin=-0.846806129941390 IErMin= 3 ErrMin= 7.26D-06 + ErrMax= 7.26D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.79D-10 BMatP= 6.35D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.265D-01-0.237D+00 0.121D+01 + Coeff: 0.265D-01-0.237D+00 0.121D+01 + Gap= 0.228 Goal= None Shift= 0.000 + RMSDP=2.54D-06 MaxDP=5.11D-05 DE=-2.34D-07 OVMax= 5.52D-05 + + Cycle 4 Pass 1 IDiag 1: + E=-0.846806133112653 Delta-E= -0.000000003171 Rises=F Damp=F + DIIS: error= 4.24D-07 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin=-0.846806133112653 IErMin= 4 ErrMin= 4.24D-07 + ErrMax= 4.24D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.03D-12 BMatP= 8.79D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.255D-02 0.253D-01-0.165D+00 0.114D+01 + Coeff: -0.255D-02 0.253D-01-0.165D+00 0.114D+01 + Gap= 0.228 Goal= None Shift= 0.000 + RMSDP=1.47D-07 MaxDP=3.06D-06 DE=-3.17D-09 OVMax= 2.44D-06 + + Cycle 5 Pass 1 IDiag 1: + E=-0.846806133120462 Delta-E= -0.000000000008 Rises=F Damp=F + DIIS: error= 2.83D-08 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin=-0.846806133120462 IErMin= 5 ErrMin= 2.83D-08 + ErrMax= 2.83D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.44D-15 BMatP= 3.03D-12 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.292D-03-0.301D-02 0.201D-01-0.162D+00 0.114D+01 + Coeff: 0.292D-03-0.301D-02 0.201D-01-0.162D+00 0.114D+01 + Gap= 0.228 Goal= None Shift= 0.000 + RMSDP=6.43D-09 MaxDP=8.77D-08 DE=-7.81D-12 OVMax= 1.37D-07 + + SCF Done: E(RHF) = -0.846806133120 A.U. after 5 cycles + NFock= 5 Conv=0.64D-08 -V/T= 2.2902 + KE= 6.563301873946D-01 PE=-2.049173134770D+00 EE= 3.570449540446D-01 + Leave Link 502 at Fri Dec 4 13:03:06 2020, MaxMem= 33554432 cpu: 0.3 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) + Range of M.O.s used for correlation: 1 70 + NBasis= 70 NAE= 1 NBE= 1 NFC= 0 NFV= 0 + NROrb= 70 NOA= 1 NOB= 1 NVA= 69 NVB= 69 + + **** Warning!!: The largest alpha MO coefficient is 0.12368320D+02 + + Leave Link 801 at Fri Dec 4 13:03:06 2020, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l914.exe) + RHF ground state + Change in basis so generating new CIS guesses. + MDV= 33554432 DFT=F DoStab=F Mixed=F DoRPA=F DoScal=F NonHer=F + Keep R1, R2, and R3 ints in memory in canonical form, NReq=11207707. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 2485 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Making orbital integer symmetry assigments: + 40 initial guesses have been made. + Convergence on wavefunction: 0.001000000000000 + Davidson Disk Diagonalization: ConvIn= 1.00D-03 SkipCon=T Conv= 1.00D-03. + Max sub-space: 200 roots to seek: 40 dimension of matrix: 138 + Iteration 1 Dimension 40 NMult 0 NNew 40 + CISAX will form 40 AO SS matrices at one time. + NMat= 40 NSing= 40 JSym2X= 0. + New state 5 was old state 6 + New state 6 was old state 5 + Excitation Energies [eV] at current iteration: + Root 1 : 5.471384722533094 + Root 2 : 11.629407045454040 + Root 3 : 12.280099742642470 + Root 4 : 14.299406380059730 + Root 5 : 15.766107330717120 + Root 6 : 15.766107330717170 + Root 7 : 16.971220388536280 + Root 8 : 16.971220388536320 + Root 9 : 20.930097119443430 + Root 10 : 32.348221816588000 + Root 11 : 34.508289761991630 + Root 12 : 50.119049632012810 + Root 13 : 50.119049632012980 + Root 14 : 50.270400405673420 + Root 15 : 51.749125892421860 + Root 16 : 51.749125892421890 + Root 17 : 51.890589708435680 + Root 18 : 56.477421945820580 + Root 19 : 56.477421945820690 + Root 20 : 56.626878094439830 + Root 21 : 56.626886592822490 + Root 22 : 56.652898272306520 + Root 23 : 56.652898272306640 + Root 24 : 56.685406805932660 + Root 25 : 57.011546868436310 + Root 26 : 57.011546868436710 + Root 27 : 62.539967684977780 + Root 28 : 82.761608681837000 + Root 29 : 84.405020173175560 + Root 30 : 119.383978304904900 + Root 31 : 119.383978304906500 + Root 32 : 120.698194148390600 + Root 33 : 120.698194148392600 + Root 34 : 121.711528949169700 + Root 35 : 122.610135450782700 + Root 36 : 162.777388816199500 + Root 37 : 162.777388816199700 + Root 38 : 162.778408185803100 + Root 39 : 162.778408185803200 + Root 40 : 162.783262613181200 + Iteration 2 Dimension 62 NMult 40 NNew 22 + CISAX will form 22 AO SS matrices at one time. + NMat= 22 NSing= 22 JSym2X= 0. + Root 1 has converged. + Root 2 has converged. + Root 3 has converged. + Root 4 has converged. + Root 5 not converged, maximum delta is 0.331341536660271 + Root 6 not converged, maximum delta is 0.331341536660270 + Root 7 not converged, maximum delta is 0.067721457050834 + Root 8 not converged, maximum delta is 0.067721457050833 + Root 9 has converged. + Root 10 has converged. + Excitation Energies [eV] at current iteration: + Root 1 : 5.471347572124651 Change is -0.000037150408444 + Root 2 : 11.629362262128730 Change is -0.000044783325311 + Root 3 : 12.280046017124510 Change is -0.000053725517955 + Root 4 : 14.299387307075480 Change is -0.000019072984253 + Root 5 : 15.766099727079680 Change is -0.000007603637438 + Root 6 : 15.766099727079700 Change is -0.000007603637465 + Root 7 : 16.971211804881560 Change is -0.000008583654729 + Root 8 : 16.971211804881570 Change is -0.000008583654748 + Root 9 : 20.930084344372050 Change is -0.000012775071380 + Root 10 : 32.348108434615810 Change is -0.000113381972191 + Root 11 : 34.508165417328070 Change is -0.000124344663561 + Root 12 : 50.118987669535390 Change is -0.000061962477427 + Root 13 : 50.118987669535460 Change is -0.000061962477524 + Root 14 : 50.270340534459120 Change is -0.000059871214303 + Root 15 : 51.749059275866730 Change is -0.000066616555135 + Root 16 : 51.749059275866820 Change is -0.000066616555063 + Root 17 : 51.890491608600310 Change is -0.000098099835370 + Root 18 : 56.477306780110630 Change is -0.000115165709952 + Root 19 : 56.477306780110720 Change is -0.000115165709964 + Root 20 : 56.626750295227100 Change is -0.000127799212724 + Root 21 : 56.626750301467320 Change is -0.000136291355165 + Root 22 : 56.652759209232450 Change is -0.000139063074061 + Root 23 : 56.652759209232600 Change is -0.000139063074049 + Root 24 : 56.685261096337630 Change is -0.000145709595030 + Root 25 : 57.011418747698430 Change is -0.000128120737885 + Root 26 : 57.011418747698720 Change is -0.000128120737993 + Root 27 : 62.539836059572500 Change is -0.000131625405278 + Root 28 : 82.760965850055780 Change is -0.000642831781222 + Root 29 : 84.404387167492630 Change is -0.000633005682919 + Root 30 : 119.383550785684700 Change is -0.000427519220203 + Root 31 : 119.383550785686300 Change is -0.000427519220300 + Root 32 : 120.697761261912400 Change is -0.000432886478252 + Root 33 : 120.697761261914200 Change is -0.000432886478372 + Root 34 : 121.711108480578200 Change is -0.000420468591516 + Root 35 : 122.609712220698000 Change is -0.000423230084692 + Root 36 : 162.777387900538900 Change is -0.000000915660798 + Root 37 : 162.777387900539100 Change is -0.000000915660436 + Root 38 : 162.778406294830000 Change is -0.000001890973044 + Root 39 : 162.778406294830200 Change is -0.000001890972996 + Root 40 : 162.783261860359900 Change is -0.000000752821280 + Convergence achieved on expansion vectors. + *********************************************************************** + Excited states from singles matrix: + *********************************************************************** + + 1PDM for each excited state written to RWF 633 + Ground to excited state transition densities written to RWF 633 + Ground to excited state transition electric dipole moments (Au): + state X Y Z Dip. S. Osc. + 1 0.0000 0.0000 3.7517 14.0755 1.8868 + 2 0.0000 0.0000 0.0000 0.0000 0.0000 + 3 0.0000 0.0000 0.1544 0.0238 0.0072 + 4 0.0000 0.0000 0.0000 0.0000 0.0000 + 5 1.4852 -0.2870 0.0000 2.2881 0.8838 + 6 0.2870 1.4852 0.0000 2.2881 0.8838 + 7 0.0000 0.0000 0.0000 0.0000 0.0000 + 8 0.0000 0.0000 0.0000 0.0000 0.0000 + 9 0.0000 0.0000 0.7071 0.5001 0.2564 + 10 0.0000 0.0000 0.0000 0.0000 0.0000 + Ground to excited state transition velocity dipole moments (Au): + state X Y Z Dip. S. Osc. + 1 0.0000 0.0000 -0.1771 0.0314 0.1040 + 2 0.0000 0.0000 0.0000 0.0000 0.0000 + 3 0.0000 0.0000 0.1620 0.0262 0.0388 + 4 0.0000 0.0000 0.0000 0.0000 0.0000 + 5 -0.5711 0.1103 0.0000 0.3383 0.3893 + 6 -0.1103 -0.5711 0.0000 0.3383 0.3893 + 7 0.0000 0.0000 0.0000 0.0000 0.0000 + 8 0.0000 0.0000 0.0000 0.0000 0.0000 + 9 0.0000 0.0000 -0.4407 0.1943 0.1684 + 10 0.0000 0.0000 0.0000 0.0000 0.0000 + Ground to excited state transition magnetic dipole moments (Au): + state X Y Z + 1 0.0000 0.0000 0.0000 + 2 0.0000 0.0000 0.0000 + 3 0.0000 0.0000 0.0000 + 4 0.0000 0.0000 0.0000 + 5 -0.2919 -1.5109 0.0000 + 6 1.5109 -0.2919 0.0000 + 7 -1.3790 0.0145 0.0000 + 8 0.0145 1.3790 0.0000 + 9 0.0000 0.0000 0.0000 + 10 0.0000 0.0000 0.0000 + Ground to excited state transition velocity quadrupole moments (Au): + state XX YY ZZ XY XZ YZ + 1 0.0000 0.0000 -0.9370 0.0000 0.0000 0.0000 + 2 -0.8257 -0.8257 -0.2289 0.0000 0.0000 0.0000 + 3 0.0000 0.0000 0.8571 0.0000 0.0000 0.0000 + 4 0.1607 0.1607 2.8408 0.0000 0.0000 0.0000 + 5 0.0000 0.0000 0.0000 0.0000 -1.5109 0.2919 + 6 0.0000 0.0000 0.0000 0.0000 -0.2919 -1.5109 + 7 0.0000 0.0000 0.0000 0.0000 0.0175 1.6653 + 8 0.0000 0.0000 0.0000 0.0000 1.6653 -0.0175 + 9 0.0000 0.0000 -2.3321 0.0000 0.0000 0.0000 + 10 0.0152 0.0152 0.6853 0.0000 0.0000 0.0000 + <0|del|b> * + <0|del|b> * + Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss) + state XX YY ZZ R(velocity) E-M Angle + 1 0.0000 0.0000 0.0000 0.0000 90.00 + 2 0.0000 0.0000 0.0000 0.0000 90.00 + 3 0.0000 0.0000 0.0000 0.0000 90.00 + 4 0.0000 0.0000 0.0000 0.0000 90.00 + 5 0.0000 0.0000 0.0000 0.0000 90.00 + 6 0.0000 0.0000 0.0000 0.0000 90.00 + 7 0.0000 0.0000 0.0000 0.0000 90.00 + 8 0.0000 0.0000 0.0000 0.0000 90.00 + 9 0.0000 0.0000 0.0000 0.0000 90.00 + 10 0.0000 0.0000 0.0000 0.0000 90.00 + 1/2[<0|r|b>* + (<0|rxdel|b>*)*] + Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss) + state XX YY ZZ R(length) + 1 0.0000 0.0000 0.0000 0.0000 + 2 0.0000 0.0000 0.0000 0.0000 + 3 0.0000 0.0000 0.0000 0.0000 + 4 0.0000 0.0000 0.0000 0.0000 + 5 306.6130 -306.6128 0.0000 0.0000 + 6 -306.6128 306.6130 0.0000 0.0000 + 7 0.0000 0.0000 0.0000 0.0000 + 8 0.0000 0.0000 0.0000 0.0000 + 9 0.0000 0.0000 0.0000 0.0000 + 10 0.0000 0.0000 0.0000 0.0000 + 1/2[<0|del|b>* + (<0|r|b>*)*] (Au) + state X Y Z Dip. S. Osc.(frdel) + 1 0.0000 0.0000 -0.6644 0.6644 0.4429 + 2 0.0000 0.0000 0.0000 0.0000 0.0000 + 3 0.0000 0.0000 0.0250 -0.0250 -0.0167 + 4 0.0000 0.0000 0.0000 0.0000 0.0000 + 5 -0.8482 -0.0317 0.0000 0.8798 0.5866 + 6 -0.0317 -0.8482 0.0000 0.8798 0.5866 + 7 0.0000 0.0000 0.0000 0.0000 0.0000 + 8 0.0000 0.0000 0.0000 0.0000 0.0000 + 9 0.0000 0.0000 -0.3117 0.3117 0.2078 + 10 0.0000 0.0000 0.0000 0.0000 0.0000 + + Excitation energies and oscillator strengths: + + Excited state symmetry could not be determined. + Excited State 1: Singlet-?Sym 5.4713 eV 226.61 nm f=1.8868 =0.000 + 1 -> 2 0.69747 + 1 -> 4 -0.11278 + + Excited state symmetry could not be determined. + Excited State 2: Singlet-?Sym 11.6294 eV 106.61 nm f=0.0000 =0.000 + 1 -> 3 0.70337 + + Excited state symmetry could not be determined. + Excited State 3: Singlet-?Sym 12.2800 eV 100.96 nm f=0.0072 =0.000 + 1 -> 2 0.11229 + 1 -> 4 0.69760 + + Excited state symmetry could not be determined. + Excited State 4: Singlet-?Sym 14.2994 eV 86.71 nm f=0.0000 =0.000 + 1 -> 5 0.70333 + + Excited state symmetry could not be determined. + Excited State 5: Singlet-?Sym 15.7661 eV 78.64 nm f=0.8838 =0.000 + 1 -> 6 0.57803 + 1 -> 7 -0.40723 + + Excited state symmetry could not be determined. + Excited State 6: Singlet-?Sym 15.7661 eV 78.64 nm f=0.8838 =0.000 + 1 -> 6 0.40723 + 1 -> 7 0.57803 + + Excited state symmetry could not be determined. + Excited State 7: Singlet-?Sym 16.9712 eV 73.06 nm f=0.0000 =0.000 + 1 -> 8 0.45975 + 1 -> 9 0.53717 + + Excited state symmetry could not be determined. + Excited State 8: Singlet-?Sym 16.9712 eV 73.06 nm f=0.0000 =0.000 + 1 -> 8 0.53717 + 1 -> 9 -0.45975 + + Excited state symmetry could not be determined. + Excited State 9: Singlet-?Sym 20.9301 eV 59.24 nm f=0.2564 =0.000 + 1 -> 10 0.70579 + + Excited state symmetry could not be determined. + Excited State 10: Singlet-?Sym 32.3481 eV 38.33 nm f=0.0000 =0.000 + 1 -> 11 0.70681 + This state for optimization and/or second-order correction. + Total Energy, E(CIS) = 0.341965029731 + Copying the excited state density for this state as the 1-particle RhoCI density. + SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 10 LETran= 190. + Leave Link 914 at Fri Dec 4 13:03:08 2020, MaxMem= 33554432 cpu: 0.6 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) + Windowed orbitals will be sorted by symmetry type. + Range of M.O.s used for correlation: 1 70 + NBasis= 70 NAE= 1 NBE= 1 NFC= 0 NFV= 0 + NROrb= 70 NOA= 1 NOB= 1 NVA= 69 NVB= 69 + + **** Warning!!: The largest alpha MO coefficient is 0.12368320D+02 + + Leave Link 801 at Fri Dec 4 13:03:09 2020, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe) + Closed-shell transformation, MDV= 33554432 ITran=4 ISComp=1. + Semi-Direct transformation. + ModeAB= 2 MOrb= 1 LenV= 33276125 + LASXX= 166635 LTotXX= 166635 LenRXX= 166635 + LTotAB= 173881 MaxLAS= 173950 LenRXY= 173950 + NonZer= 333270 LenScr= 917504 LnRSAI= 0 + LnScr1= 0 LExtra= 0 Total= 1258089 + MaxDsk= -1 SrtSym= F ITran= 4 + DoSDTr: NPSUse= 1 + JobTyp=0 Pass 1: I= 1 to 1. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Complete sort for second half transformation. + Second half transformation complete. + Spin components of T(2) and E(2): + alpha-alpha T2 = 0.0000000000D+00 E2= 0.0000000000D+00 + alpha-beta T2 = 0.1509498454D+00 E2= -0.8536470099D-01 + beta-beta T2 = 0.0000000000D+00 E2= 0.0000000000D+00 + ANorm= 0.1072823306D+01 + E2 = -0.8536470099D-01 EUMP2 = -0.93217083411129D+00 + Leave Link 804 at Fri Dec 4 13:03:09 2020, MaxMem= 33554432 cpu: 0.3 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe) + CIDS: MDV= 33554432. + IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0 + Using DD3R+UMP44R for 1st iteration, S=T. + Using DD4RQ for 2nd and later iterations. + Keep R2 and R3 ints in memory in canonical form, NReq=8119048. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 2485 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Coupled Cluster theory with single and double substitutions + =========================================================== + Iterations= 50 Convergence= 0.100D-07 + Iteration Nr. 1 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + MP4(R+Q)= 0.12885788D-01 + Maximum subspace dimension= 5 + Norm of the A-vectors is 2.1756270D-01 conv= 1.00D-06. + RLE energy= -0.1291837636 + E3= -0.42131355D-01 EUMP3= -0.97430218896D+00 + E4(DQ)= -0.23688460D-01 UMP4(DQ)= -0.99799064911D+00 + E4(SDQ)= -0.30780769D-01 UMP4(SDQ)= -0.10050829575D+01 + VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: + DE(Corr)= -0.11432185 E(Corr)= -0.96112798437 + NORM(A)= 0.12194721D+01 + Iteration Nr. 2 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Norm of the A-vectors is 9.9153108D-02 conv= 1.00D-06. + RLE energy= -0.1694140738 + DE(Corr)= -0.14762537 E(CORR)= -0.99443150745 Delta=-3.33D-02 + NORM(A)= 0.13709158D+01 + Iteration Nr. 3 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Norm of the A-vectors is 6.7246845D-02 conv= 1.00D-06. + RLE energy= -0.1474839967 + DE(Corr)= -0.15749515 E(CORR)= -1.0043012787 Delta=-9.87D-03 + NORM(A)= 0.12832016D+01 + Iteration Nr. 4 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Norm of the A-vectors is 3.1565787D-02 conv= 1.00D-06. + RLE energy= -0.1578888619 + DE(Corr)= -0.15297632 E(CORR)= -0.99978244858 Delta= 4.52D-03 + NORM(A)= 0.13249993D+01 + Iteration Nr. 5 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Norm of the A-vectors is 1.1273764D-02 conv= 1.00D-06. + RLE energy= -0.1553050284 + DE(Corr)= -0.15608449 E(CORR)= -1.0028906259 Delta=-3.11D-03 + NORM(A)= 0.13140075D+01 + Iteration Nr. 6 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Norm of the A-vectors is 1.7228481D-04 conv= 1.00D-06. + RLE energy= -0.1553133665 + DE(Corr)= -0.15529117 E(CORR)= -1.0020973036 Delta= 7.93D-04 + NORM(A)= 0.13140660D+01 + Iteration Nr. 7 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Norm of the A-vectors is 2.8362780D-05 conv= 1.00D-06. + RLE energy= -0.1553045395 + DE(Corr)= -0.15531164 E(CORR)= -1.0021177699 Delta=-2.05D-05 + NORM(A)= 0.13140277D+01 + Iteration Nr. 8 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Norm of the A-vectors is 3.0567714D-05 conv= 1.00D-06. + RLE energy= -0.1553132587 + DE(Corr)= -0.15530972 E(CORR)= -1.0021158561 Delta= 1.91D-06 + NORM(A)= 0.13140627D+01 + Iteration Nr. 9 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Norm of the A-vectors is 7.4280841D-06 conv= 1.00D-06. + RLE energy= -0.1553111401 + DE(Corr)= -0.15531199 E(CORR)= -1.0021181193 Delta=-2.26D-06 + NORM(A)= 0.13140542D+01 + Iteration Nr. 10 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Norm of the A-vectors is 1.9578412D-06 conv= 1.00D-06. + RLE energy= -0.1553116322 + DE(Corr)= -0.15531148 E(CORR)= -1.0021176176 Delta= 5.02D-07 + NORM(A)= 0.13140562D+01 + Iteration Nr. 11 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Norm of the A-vectors is 1.8450053D-07 conv= 1.00D-06. + RLE energy= -0.1553116009 + DE(Corr)= -0.15531160 E(CORR)= -1.0021177375 Delta=-1.20D-07 + NORM(A)= 0.13140560D+01 + Iteration Nr. 12 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Norm of the A-vectors is 4.0048044D-08 conv= 1.00D-06. + RLE energy= -0.1553115949 + DE(Corr)= -0.15531160 E(CORR)= -1.0021177283 Delta= 9.25D-09 + NORM(A)= 0.13140560D+01 + CI/CC converged in 12 iterations to DelEn= 9.25D-09 Conv= 1.00D-08 ErrA1= 4.00D-08 Conv= 1.00D-06 + Dominant configurations: + *********************** + Spin Case I J A B Value + AA 1 3 0.132847D+00 + ABAB 1 1 2 2 -0.796426D+00 + ABAB 1 1 2 4 -0.147161D+00 + ABAB 1 1 4 2 -0.147161D+00 + Largest amplitude= 7.96D-01 + + Z-AMPLITUDE ITERATIONS + + + ====================================== + + EOM-CCSD + + ====================================== + + Processing Closed Shell Singlets + + ***************************************************** + Starting Irrep 1 + Dimension of the space: + Singles AA= 69, Singles BB= 69, Doubles AA= 0, + Doubles AB= 4761, Doubles BB= 0, Total= 4830 + EnOnly = T DoTwo = F, DoSame = F, DoRgt = T, DoLft = F, DoTrip = F, + MSek = 10, InMSek = 10, MConv = 10, MaxMI = 200, Conv = 1.00D-05 + + Right Eigenvector. + + Vector Nr. 1 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 2 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 3 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 4 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 5 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 6 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 7 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 8 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 9 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 10 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 10, NOld= 0, NNew= 10 + Right eigenvalues (eV) at iteration 1 + Root 1 = 9.904223253535 + Root 2 = 15.573512646353 + Root 3 = 16.642892007756 + Root 4 = 18.292201367291 + Root 5 = 19.806406180815 + Root 6 = 19.806406180815 + Root 7 = 21.063637210182 + Root 8 = 21.063637210182 + Root 9 = 25.076478846971 + Root 10 = 36.615141252013 + Right complex eigenvalues found among the MSek states: 4 + Norms of the Right Residuals + Root I= 1 Norm= 4.36D-01 Max= 8.34D-02 + Root I= 2 Norm= 4.46D-01 Max= 1.70D-01 + Root I= 3 Norm= 4.75D-01 Max= 1.37D-01 + Root I= 4 Norm= 3.34D-01 Max= 1.41D-01 + Root I= 5 Norm= 4.06D-01 Max= 1.88D-01 + Root I= 6 Norm= 4.06D-01 Max= 1.49D-01 + Root I= 7 Norm= 3.83D-01 Max= 1.43D-01 + Root I= 8 Norm= 3.83D-01 Max= 1.71D-01 + Root I= 9 Norm= 3.96D-01 Max= 1.54D-01 + Root I= 10 Norm= 5.58D-01 Max= 1.87D-01 + Root I= 11 Norm= 9.52D-01 Max= 7.91D-01 + Root I= 12 Norm= 9.52D-01 Max= 7.95D-01 + Root I= 13 Norm= 8.95D-01 Max= 7.65D-01 + Root I= 14 Norm= 8.95D-01 Max= 8.06D-01 + New vectors created: 14 + + Right Eigenvector. + + Vector Nr. 11 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 12 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 13 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 14 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 15 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 16 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 17 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 18 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 19 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 20 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 21 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 22 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 23 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 24 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 24, NOld= 10, NNew= 14 + Right eigenvalues (eV) at iteration 2 + Root 1 = 8.413723648778 + Root 2 = 10.078202242930 + Root 3 = 13.327579523160 + Root 4 = 14.684443967862 + Root 5 = 16.483853379587 + Root 6 = 16.483853379587 + Root 7 = 16.661281625767 + Root 8 = 16.661281625767 + Root 9 = 17.165380440300 + Root 10 = 17.191236878325 + Right complex eigenvalues found among the MSek states: 4 + Norms of the Right Residuals + Root I= 1 Norm= 1.59D-01 Max= 4.04D-02 + Root I= 2 Norm= 2.64D-01 Max= 7.60D-02 + Root I= 3 Norm= 2.17D-01 Max= 6.53D-02 + Root I= 4 Norm= 3.45D-01 Max= 8.56D-02 + Root I= 5 Norm= 1.02D-01 Max= 4.73D-02 + Root I= 6 Norm= 1.02D-01 Max= 4.72D-02 + Root I= 7 Norm= 1.00D-01 Max= 3.98D-02 + Root I= 8 Norm= 1.00D-01 Max= 3.95D-02 + Root I= 9 Norm= 2.25D-01 Max= 4.21D-02 + Root I= 10 Norm= 1.52D-01 Max= 3.46D-02 + Root I= 11 Norm= 6.34D-01 Max= 3.59D-01 + Root I= 12 Norm= 6.34D-01 Max= 3.59D-01 + Root I= 13 Norm= 6.39D-01 Max= 4.42D-01 + Root I= 14 Norm= 6.39D-01 Max= 4.43D-01 + New vectors created: 14 + + Right Eigenvector. + + Vector Nr. 25 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 26 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 27 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 28 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 29 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 30 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 31 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 32 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 33 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 34 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 35 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 36 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 37 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 38 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 38, NOld= 24, NNew= 14 + Right eigenvalues (eV) at iteration 3 + Root 1 = 8.317304626974 + Root 2 = 8.662836714074 + Root 3 = 12.947952239101 + Root 4 = 13.303985436410 + Root 5 = 16.251826072151 + Root 6 = 16.251826072151 + Root 7 = 16.436074098003 + Root 8 = 16.436074098003 + Root 9 = 16.748405132818 + Root 10 = 16.865161302606 + Right complex eigenvalues found among the MSek states: 4 + Norms of the Right Residuals + Root I= 1 Norm= 3.04D-02 Max= 6.80D-03 + Root I= 2 Norm= 1.38D-01 Max= 2.41D-02 + Root I= 3 Norm= 5.15D-02 Max= 1.11D-02 + Root I= 4 Norm= 1.33D-01 Max= 2.75D-02 + Root I= 5 Norm= 2.61D-02 Max= 7.52D-03 + Root I= 6 Norm= 2.61D-02 Max= 7.55D-03 + Root I= 7 Norm= 2.67D-02 Max= 8.52D-03 + Root I= 8 Norm= 2.67D-02 Max= 8.11D-03 + Root I= 9 Norm= 8.41D-02 Max= 1.34D-02 + Root I= 10 Norm= 3.86D-02 Max= 6.65D-03 + Root I= 11 Norm= 6.19D-01 Max= 3.25D-01 + Root I= 12 Norm= 6.19D-01 Max= 3.34D-01 + Root I= 13 Norm= 6.25D-01 Max= 3.90D-01 + Root I= 14 Norm= 6.25D-01 Max= 4.04D-01 + New vectors created: 14 + + Right Eigenvector. + + Vector Nr. 39 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 40 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 41 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 42 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 43 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 44 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 45 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 46 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 47 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 48 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 49 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 50 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 51 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 52 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 52, NOld= 38, NNew= 14 + Right eigenvalues (eV) at iteration 4 + Root 1 = 8.316138667936 + Root 2 = 8.450752952810 + Root 3 = 12.937135643273 + Root 4 = 13.147829469427 + Root 5 = 16.231090785159 + Root 6 = 16.231090785159 + Root 7 = 16.416273646255 + Root 8 = 16.416273646255 + Root 9 = 16.717636679347 + Root 10 = 16.844751363438 + Right complex eigenvalues found among the MSek states: 4 + Norms of the Right Residuals + Root I= 1 Norm= 4.03D-03 Max= 9.83D-04 + Root I= 2 Norm= 2.25D-02 Max= 3.37D-03 + Root I= 3 Norm= 8.46D-03 Max= 1.88D-03 + Root I= 4 Norm= 2.97D-02 Max= 5.22D-03 + Root I= 5 Norm= 6.02D-03 Max= 1.30D-03 + Root I= 6 Norm= 6.02D-03 Max= 1.67D-03 + Root I= 7 Norm= 6.89D-03 Max= 1.56D-03 + Root I= 8 Norm= 6.89D-03 Max= 1.71D-03 + Root I= 9 Norm= 1.67D-02 Max= 2.56D-03 + Root I= 10 Norm= 1.06D-02 Max= 1.87D-03 + Root I= 11 Norm= 6.44D-01 Max= 3.73D-01 + Root I= 12 Norm= 6.44D-01 Max= 3.48D-01 + Root I= 13 Norm= 6.84D-01 Max= 4.60D-01 + Root I= 14 Norm= 6.84D-01 Max= 3.61D-01 + New vectors created: 14 + + Right Eigenvector. + + Vector Nr. 53 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 54 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 55 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 56 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 57 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 58 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 59 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 60 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 61 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 62 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 63 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 64 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 65 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 66 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 66, NOld= 52, NNew= 14 + Right eigenvalues (eV) at iteration 5 + Root 1 = 8.316200469577 + Root 2 = 8.437080045202 + Root 3 = 12.933146216918 + Root 4 = 13.122794742135 + Root 5 = 16.228394315461 + Root 6 = 16.228394315461 + Root 7 = 16.412608358890 + Root 8 = 16.412608358890 + Root 9 = 16.708963673186 + Root 10 = 16.838733853565 + Right complex eigenvalues found among the MSek states: 4 + Norms of the Right Residuals + Root I= 1 Norm= 5.48D-04 Max= 9.07D-05 + Root I= 2 Norm= 3.63D-03 Max= 6.49D-04 + Root I= 3 Norm= 1.41D-03 Max= 3.34D-04 + Root I= 4 Norm= 6.37D-03 Max= 1.38D-03 + Root I= 5 Norm= 9.80D-04 Max= 1.58D-04 + Root I= 6 Norm= 9.80D-04 Max= 1.46D-04 + Root I= 7 Norm= 1.09D-03 Max= 2.59D-04 + Root I= 8 Norm= 1.09D-03 Max= 3.01D-04 + Root I= 9 Norm= 4.67D-03 Max= 8.30D-04 + Root I= 10 Norm= 2.46D-03 Max= 3.43D-04 + Root I= 11 Norm= 6.19D-01 Max= 3.26D-01 + Root I= 12 Norm= 6.19D-01 Max= 3.44D-01 + Root I= 13 Norm= 6.46D-01 Max= 4.08D-01 + Root I= 14 Norm= 6.46D-01 Max= 3.22D-01 + New vectors created: 14 + + Right Eigenvector. + + Vector Nr. 67 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 68 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 69 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 70 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 71 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 72 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 73 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 74 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 75 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 76 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 77 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 78 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 79 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 80 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 80, NOld= 66, NNew= 14 + Right eigenvalues (eV) at iteration 6 + Root 1 = 8.316198304985 + Root 2 = 8.435541356795 + Root 3 = 12.932546216058 + Root 4 = 13.120412977118 + Root 5 = 16.228304285795 + Root 6 = 16.228304285795 + Root 7 = 16.412439418856 + Root 8 = 16.412439418856 + Root 9 = 16.705061702849 + Root 10 = 16.838721303250 + Norms of the Right Residuals + Root I= 1 Norm= 6.56D-05 Max= 1.10D-05 + Root I= 2 Norm= 6.25D-04 Max= 1.53D-04 + Root I= 3 Norm= 2.19D-04 Max= 2.84D-05 + Root I= 4 Norm= 1.19D-03 Max= 2.62D-04 + Root I= 5 Norm= 1.21D-04 Max= 2.36D-05 + Root I= 6 Norm= 1.26D-04 Max= 2.64D-05 + Root I= 7 Norm= 1.34D-04 Max= 2.16D-05 + Root I= 8 Norm= 1.34D-04 Max= 1.93D-05 + Root I= 9 Norm= 1.21D-03 Max= 3.04D-04 + Root I= 10 Norm= 3.91D-04 Max= 5.83D-05 + New vectors created: 10 + + Right Eigenvector. + + Vector Nr. 81 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 82 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 83 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 84 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 85 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 86 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 87 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 88 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 89 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 90 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 90, NOld= 80, NNew= 10 + Right eigenvalues (eV) at iteration 7 + Root 1 = 8.316198557875 + Root 2 = 8.435498900565 + Root 3 = 12.932506205907 + Root 4 = 13.120165822685 + Root 5 = 16.228347595150 + Root 6 = 16.228347595150 + Root 7 = 16.412476666882 + Root 8 = 16.412476666882 + Root 9 = 16.704776296357 + Root 10 = 16.838752719833 + Norms of the Right Residuals + Root I= 1 Norm= 6.32D-06 Max= 1.05D-06 + Root I= 2 Norm= 4.61D-05 Max= 1.18D-05 + Root I= 3 Norm= 2.43D-05 Max= 4.41D-06 + Root I= 4 Norm= 1.11D-04 Max= 2.43D-05 + Root I= 5 Norm= 2.76D-05 Max= 4.62D-06 + Root I= 6 Norm= 2.76D-05 Max= 4.10D-06 + Root I= 7 Norm= 2.45D-05 Max= 5.28D-06 + Root I= 8 Norm= 2.31D-05 Max= 3.83D-06 + Root I= 9 Norm= 1.27D-04 Max= 4.16D-05 + Root I= 10 Norm= 4.83D-05 Max= 7.73D-06 + New vectors created: 9 + + Right Eigenvector. + + Vector Nr. 91 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 92 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 93 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 94 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 95 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 96 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 97 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 98 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 99 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 99, NOld= 90, NNew= 9 + Right eigenvalues (eV) at iteration 8 + Root 1 = 8.316198542721 + Root 2 = 8.435505737304 + Root 3 = 12.932505692696 + Root 4 = 13.120154842244 + Root 5 = 16.228349796949 + Root 6 = 16.228349796949 + Root 7 = 16.412478957170 + Root 8 = 16.412478957170 + Root 9 = 16.704798650032 + Root 10 = 16.838750869492 + Norms of the Right Residuals + Root I= 1 Norm= 4.36D-06 Max= 9.78D-07 + Root I= 2 Norm= 6.05D-06 Max= 1.06D-06 + Root I= 3 Norm= 2.76D-06 Max= 5.89D-07 + Root I= 4 Norm= 1.64D-05 Max= 3.02D-06 + Root I= 5 Norm= 3.65D-06 Max= 8.14D-07 + Root I= 6 Norm= 3.65D-06 Max= 7.89D-07 + Root I= 7 Norm= 4.58D-06 Max= 7.55D-07 + Root I= 8 Norm= 4.59D-06 Max= 6.57D-07 + Root I= 9 Norm= 2.05D-05 Max= 5.58D-06 + Root I= 10 Norm= 6.40D-06 Max= 1.28D-06 + New vectors created: 7 + + Right Eigenvector. + + Vector Nr. 100 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 101 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 102 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 103 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 104 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 105 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 106 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 106, NOld= 99, NNew= 7 + Right eigenvalues (eV) at iteration 9 + Root 1 = 8.316198542722 + Root 2 = 8.435506539705 + Root 3 = 12.932505692696 + Root 4 = 13.120155189546 + Root 5 = 16.228349529066 + Root 6 = 16.228349530068 + Root 7 = 16.412479287502 + Root 8 = 16.412479287502 + Root 9 = 16.704800355336 + Root 10 = 16.838750869492 + Norms of the Right Residuals + Root I= 1 Norm= 4.36D-06 Max= 9.78D-07 + Root I= 2 Norm= 8.09D-07 Max= 1.09D-07 + Root I= 3 Norm= 2.76D-06 Max= 5.89D-07 + Root I= 4 Norm= 2.91D-06 Max= 3.87D-07 + Root I= 5 Norm= 5.68D-07 Max= 9.60D-08 + Root I= 6 Norm= 5.68D-07 Max= 1.23D-07 + Root I= 7 Norm= 6.13D-07 Max= 7.78D-08 + Root I= 8 Norm= 5.90D-07 Max= 9.00D-08 + Root I= 9 Norm= 3.61D-06 Max= 5.87D-07 + Root I= 10 Norm= 6.40D-06 Max= 1.28D-06 + New vectors created: 4 + + Right Eigenvector. + + Vector Nr. 107 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 108 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 109 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 110 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 110, NOld= 106, NNew= 4 + Right eigenvalues (eV) at iteration 10 + Root 1 = 8.316198542721 + Root 2 = 8.435506539705 + Root 3 = 12.932505692696 + Root 4 = 13.120155189546 + Root 5 = 16.228349543323 + Root 6 = 16.228349544190 + Root 7 = 16.412479207375 + Root 8 = 16.412479210212 + Root 9 = 16.704800355336 + Root 10 = 16.838750869492 + Norms of the Right Residuals + Root I= 1 Norm= 4.36D-06 Max= 9.78D-07 + Root I= 2 Norm= 8.09D-07 Max= 1.09D-07 + Root I= 3 Norm= 2.76D-06 Max= 5.89D-07 + Root I= 4 Norm= 2.91D-06 Max= 3.87D-07 + Root I= 5 Norm= 2.49D-07 Max= 3.38D-08 + Root I= 6 Norm= 1.86D-07 Max= 2.22D-08 + Root I= 7 Norm= 1.62D-07 Max= 2.88D-08 + Root I= 8 Norm= 2.14D-07 Max= 2.69D-08 + Root I= 9 Norm= 3.61D-06 Max= 5.87D-07 + Root I= 10 Norm= 6.40D-06 Max= 1.28D-06 + New vectors created: 4 + + Right Eigenvector. + + Vector Nr. 111 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 112 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 113 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 114 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 114, NOld= 110, NNew= 4 + Right eigenvalues (eV) at iteration 11 + Root 1 = 8.316198542722 + Root 2 = 8.435506539705 + Root 3 = 12.932505692696 + Root 4 = 13.120155189546 + Root 5 = 16.228349527587 + Root 6 = 16.228349537465 + Root 7 = 16.412479203943 + Root 8 = 16.412479204949 + Root 9 = 16.704800355336 + Root 10 = 16.838750869492 + Norms of the Right Residuals + Root I= 1 Norm= 4.36D-06 Max= 9.78D-07 + Root I= 2 Norm= 8.09D-07 Max= 1.09D-07 + Root I= 3 Norm= 2.76D-06 Max= 5.89D-07 + Root I= 4 Norm= 2.91D-06 Max= 3.87D-07 + Root I= 5 Norm= 1.07D-07 Max= 1.69D-08 + Root I= 6 Norm= 1.54D-07 Max= 2.36D-08 + Root I= 7 Norm= 2.15D-07 Max= 4.14D-08 + Root I= 8 Norm= 2.34D-07 Max= 3.47D-08 + Root I= 9 Norm= 3.61D-06 Max= 5.87D-07 + Root I= 10 Norm= 6.40D-06 Max= 1.28D-06 + New vectors created: 3 + + Right Eigenvector. + + Vector Nr. 115 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 116 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 117 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 117, NOld= 114, NNew= 3 + Right eigenvalues (eV) at iteration 12 + Root 1 = 8.316198542722 + Root 2 = 8.435506539705 + Root 3 = 12.932505692696 + Root 4 = 13.120155189546 + Root 5 = 16.228349526500 + Root 6 = 16.228349530946 + Root 7 = 16.412479202423 + Root 8 = 16.412479202984 + Root 9 = 16.704800355336 + Root 10 = 16.838750869492 + Norms of the Right Residuals + Root I= 1 Norm= 4.36D-06 Max= 9.78D-07 + Root I= 2 Norm= 8.09D-07 Max= 1.09D-07 + Root I= 3 Norm= 2.76D-06 Max= 5.89D-07 + Root I= 4 Norm= 2.91D-06 Max= 3.87D-07 + Root I= 5 Norm= 1.30D-07 Max= 1.96D-08 + Root I= 6 Norm= 1.18D-07 Max= 1.79D-08 + Root I= 7 Norm= 1.91D-07 Max= 3.57D-08 + Root I= 8 Norm= 2.13D-07 Max= 4.10D-08 + Root I= 9 Norm= 3.61D-06 Max= 5.87D-07 + Root I= 10 Norm= 6.40D-06 Max= 1.28D-06 + New vectors created: 3 + + Right Eigenvector. + + Vector Nr. 118 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 119 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 120 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 120, NOld= 117, NNew= 3 + Right eigenvalues (eV) at iteration 13 + Root 1 = 8.316198542722 + Root 2 = 8.435506539705 + Root 3 = 12.932505692696 + Root 4 = 13.120155189546 + Root 5 = 16.228349527377 + Root 6 = 16.228349530891 + Root 7 = 16.412479201864 + Root 8 = 16.412479202641 + Root 9 = 16.704800355336 + Root 10 = 16.838750869492 + Norms of the Right Residuals + Root I= 1 Norm= 4.36D-06 Max= 9.78D-07 + Root I= 2 Norm= 8.09D-07 Max= 1.09D-07 + Root I= 3 Norm= 2.76D-06 Max= 5.89D-07 + Root I= 4 Norm= 2.91D-06 Max= 3.87D-07 + Root I= 5 Norm= 1.28D-07 Max= 1.98D-08 + Root I= 6 Norm= 1.18D-07 Max= 1.81D-08 + Root I= 7 Norm= 1.11D-07 Max= 1.86D-08 + Root I= 8 Norm= 1.29D-07 Max= 2.12D-08 + Root I= 9 Norm= 3.61D-06 Max= 5.87D-07 + Root I= 10 Norm= 6.40D-06 Max= 1.28D-06 + New vectors created: 1 + + Right Eigenvector. + + Vector Nr. 121 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 121, NOld= 120, NNew= 1 + Right eigenvalues (eV) at iteration 14 + Root 1 = 8.316198542722 + Root 2 = 8.435506539705 + Root 3 = 12.932505692696 + Root 4 = 13.120155189545 + Root 5 = 16.228349527377 + Root 6 = 16.228349530891 + Root 7 = 16.412479202184 + Root 8 = 16.412479202184 + Root 9 = 16.704800355336 + Root 10 = 16.838750869492 + Norms of the Right Residuals + Root I= 1 Norm= 4.36D-06 Max= 9.78D-07 + Root I= 2 Norm= 8.09D-07 Max= 1.09D-07 + Root I= 3 Norm= 2.76D-06 Max= 5.89D-07 + Root I= 4 Norm= 2.91D-06 Max= 3.87D-07 + Root I= 5 Norm= 1.28D-07 Max= 1.98D-08 + Root I= 6 Norm= 1.18D-07 Max= 1.81D-08 + Root I= 7 Norm= 1.45D-07 Max= 2.35D-08 + Root I= 8 Norm= 1.64D-07 Max= 3.12D-08 + Root I= 9 Norm= 3.61D-06 Max= 5.87D-07 + Root I= 10 Norm= 6.40D-06 Max= 1.28D-06 + New vectors created: 2 + + Right Eigenvector. + + Vector Nr. 122 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 123 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 123, NOld= 121, NNew= 2 + Right eigenvalues (eV) at iteration 15 + Root 1 = 8.316198542722 + Root 2 = 8.435506539705 + Root 3 = 12.932505692696 + Root 4 = 13.120155189546 + Root 5 = 16.228349527377 + Root 6 = 16.228349530891 + Root 7 = 16.412479202007 + Root 8 = 16.412479202272 + Root 9 = 16.704800355336 + Root 10 = 16.838750869492 + Norms of the Right Residuals + Root I= 1 Norm= 4.36D-06 Max= 9.78D-07 + Root I= 2 Norm= 8.09D-07 Max= 1.09D-07 + Root I= 3 Norm= 2.76D-06 Max= 5.89D-07 + Root I= 4 Norm= 2.91D-06 Max= 3.87D-07 + Root I= 5 Norm= 1.28D-07 Max= 1.98D-08 + Root I= 6 Norm= 1.18D-07 Max= 1.81D-08 + Root I= 7 Norm= 1.52D-07 Max= 2.34D-08 + Root I= 8 Norm= 1.63D-07 Max= 2.80D-08 + Root I= 9 Norm= 3.61D-06 Max= 5.87D-07 + Root I= 10 Norm= 6.40D-06 Max= 1.28D-06 + New vectors created: 1 + + Right Eigenvector. + + Vector Nr. 124 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 124, NOld= 123, NNew= 1 + Right eigenvalues (eV) at iteration 16 + Root 1 = 8.316198542722 + Root 2 = 8.435506539705 + Root 3 = 12.932505692696 + Root 4 = 13.120155189546 + Root 5 = 16.228349527377 + Root 6 = 16.228349530891 + Root 7 = 16.412479202078 + Root 8 = 16.412479202078 + Root 9 = 16.704800355336 + Root 10 = 16.838750869492 + Norms of the Right Residuals + Root I= 1 Norm= 4.36D-06 Max= 9.78D-07 + Root I= 2 Norm= 8.09D-07 Max= 1.09D-07 + Root I= 3 Norm= 2.76D-06 Max= 5.89D-07 + Root I= 4 Norm= 2.91D-06 Max= 3.87D-07 + Root I= 5 Norm= 1.28D-07 Max= 1.98D-08 + Root I= 6 Norm= 1.18D-07 Max= 1.81D-08 + Root I= 7 Norm= 1.01D-07 Max= 1.99D-08 + Root I= 8 Norm= 8.93D-08 Max= 1.25D-08 + Root I= 9 Norm= 3.61D-06 Max= 5.87D-07 + Root I= 10 Norm= 6.40D-06 Max= 1.28D-06 + New vectors created: 0 + Final Eigenvalues for Irrep 1: + Root Hartree eV nm + 1 0.305614686315 8.316198542722 149.087575176415 + 2 0.309999174719 8.435506539705 146.978947806423 + 3 0.475260859903 12.932505692696 95.870197537995 + 4 0.482156852324 13.120155189546 94.499025164575 + 5 0.596380897443 16.228349527377 76.399751763318 + 6 0.596380897572 16.228349530891 76.399751746778 + 7 0.603147538774 16.412479202078 75.542631929917 + 8 0.603147538774 16.412479202078 75.542631929917 + 9 0.613890143955 16.704800355336 74.220693994943 + 10 0.618812734987 16.838750869492 73.630276083381 + + ============================================== + + EOM-CCSD transition properties + + ============================================== + + Excitation energies and oscillator strengths: + + ---------------------------------------------- + Excited State 1: Singlet-A 8.3162 eV 149.09 nm f=? + Right Eigenvector + Alpha Singles Amplitudes + I SymI A SymA Value + 1 1 2 1 -0.650864 + Beta Singles Amplitudes + I SymI A SymA Value + 1 1 2 1 -0.650864 + Alpha-Beta Doubles Amplitudes + I SymI J SymJ A SymA B SymB Value + 1 1 1 1 2 1 3 1 0.207971 + 1 1 1 1 2 1 5 1 0.145010 + 1 1 1 1 3 1 2 1 0.207971 + 1 1 1 1 5 1 2 1 0.145010 + + ---------------------------------------------- + Excited State 2: Singlet-A 8.4355 eV 146.98 nm f=? + Right Eigenvector + Alpha Singles Amplitudes + I SymI A SymA Value + 1 1 3 1 0.201214 + 1 1 5 1 0.101403 + Beta Singles Amplitudes + I SymI A SymA Value + 1 1 3 1 0.201214 + 1 1 5 1 0.101403 + Alpha-Beta Doubles Amplitudes + I SymI J SymJ A SymA B SymB Value + 1 1 1 1 2 1 2 1 -0.933768 + + ---------------------------------------------- + Excited State 3: Singlet-A 12.9325 eV 95.87 nm f=? + Right Eigenvector + Alpha Singles Amplitudes + I SymI A SymA Value + 1 1 4 1 -0.529539 + Beta Singles Amplitudes + I SymI A SymA Value + 1 1 4 1 -0.529539 + Alpha-Beta Doubles Amplitudes + I SymI J SymJ A SymA B SymB Value + 1 1 1 1 2 1 3 1 0.439549 + 1 1 1 1 2 1 5 1 -0.106201 + 1 1 1 1 3 1 2 1 0.439549 + 1 1 1 1 5 1 2 1 -0.106201 + + ---------------------------------------------- + Excited State 4: Singlet-A 13.1202 eV 94.50 nm f=? + Right Eigenvector + Alpha Singles Amplitudes + I SymI A SymA Value + 1 1 3 1 -0.496454 + Beta Singles Amplitudes + I SymI A SymA Value + 1 1 3 1 -0.496454 + Alpha-Beta Doubles Amplitudes + I SymI J SymJ A SymA B SymB Value + 1 1 1 1 2 1 2 1 -0.254142 + 1 1 1 1 2 1 4 1 0.436025 + 1 1 1 1 4 1 2 1 0.436025 + 1 1 1 1 4 1 4 1 0.180899 + + ---------------------------------------------- + Excited State 5: Singlet-A 16.2283 eV 76.40 nm f=? + Right Eigenvector + Alpha Singles Amplitudes + I SymI A SymA Value + 1 1 8 1 -0.116946 + 1 1 9 1 0.467833 + Beta Singles Amplitudes + I SymI A SymA Value + 1 1 8 1 -0.116946 + 1 1 9 1 0.467833 + Alpha-Beta Doubles Amplitudes + I SymI J SymJ A SymA B SymB Value + 1 1 1 1 2 1 6 1 0.251995 + 1 1 1 1 2 1 7 1 -0.440672 + 1 1 1 1 6 1 2 1 0.251995 + 1 1 1 1 7 1 2 1 -0.440672 + + ---------------------------------------------- + Excited State 6: Singlet-A 16.2283 eV 76.40 nm f=? + Right Eigenvector + Alpha Singles Amplitudes + I SymI A SymA Value + 1 1 8 1 0.363323 + 1 1 9 1 0.317082 + Beta Singles Amplitudes + I SymI A SymA Value + 1 1 8 1 0.363323 + 1 1 9 1 0.317082 + Alpha-Beta Doubles Amplitudes + I SymI J SymJ A SymA B SymB Value + 1 1 1 1 2 1 6 1 -0.277666 + 1 1 1 1 2 1 7 1 -0.424965 + 1 1 1 1 6 1 2 1 -0.277666 + 1 1 1 1 7 1 2 1 -0.424965 + + ---------------------------------------------- + Excited State 7: Singlet-A 16.4125 eV 75.54 nm f=? + Right Eigenvector + Alpha Singles Amplitudes + I SymI A SymA Value + 1 1 6 1 0.520105 + 1 1 7 1 0.206258 + Beta Singles Amplitudes + I SymI A SymA Value + 1 1 6 1 0.520105 + 1 1 7 1 0.206258 + Alpha-Beta Doubles Amplitudes + I SymI J SymJ A SymA B SymB Value + 1 1 1 1 2 1 8 1 -0.420383 + 1 1 1 1 8 1 2 1 -0.420383 + + ---------------------------------------------- + Excited State 8: Singlet-A 16.4125 eV 75.54 nm f=? + Right Eigenvector + Alpha Singles Amplitudes + I SymI A SymA Value + 1 1 6 1 0.256860 + 1 1 7 1 -0.497066 + Beta Singles Amplitudes + I SymI A SymA Value + 1 1 6 1 0.256860 + 1 1 7 1 -0.497066 + Alpha-Beta Doubles Amplitudes + I SymI J SymJ A SymA B SymB Value + 1 1 1 1 2 1 9 1 0.413993 + 1 1 1 1 9 1 2 1 0.413993 + + ---------------------------------------------- + Excited State 9: Singlet-A 16.7048 eV 74.22 nm f=? + Right Eigenvector + Alpha Singles Amplitudes + I SymI A SymA Value + 1 1 5 1 0.618910 + Beta Singles Amplitudes + I SymI A SymA Value + 1 1 5 1 0.618910 + Alpha-Beta Doubles Amplitudes + I SymI J SymJ A SymA B SymB Value + 1 1 1 1 2 1 2 1 0.220956 + 1 1 1 1 2 1 10 1 -0.270694 + 1 1 1 1 10 1 2 1 -0.270694 + + ---------------------------------------------- + Excited State 10: Singlet-A 16.8388 eV 73.63 nm f=? + Right Eigenvector + Alpha Singles Amplitudes + I SymI A SymA Value + 1 1 2 1 -0.128456 + 1 1 10 1 0.315484 + Beta Singles Amplitudes + I SymI A SymA Value + 1 1 2 1 -0.128456 + 1 1 10 1 0.315484 + Alpha-Beta Doubles Amplitudes + I SymI J SymJ A SymA B SymB Value + 1 1 1 1 2 1 3 1 -0.116946 + 1 1 1 1 2 1 5 1 -0.595498 + 1 1 1 1 3 1 2 1 -0.116946 + 1 1 1 1 5 1 2 1 -0.595498 + Total Energy, E(EOM-CCSD) = -0.383304993266 + SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=2 NState= 10 LETran= 350. + Discarding MO integrals. + Leave Link 913 at Fri Dec 4 13:04:22 2020, MaxMem= 33554432 cpu: 8.4 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l108.exe) + Variable Step Value + -------- ---- ----------- + 1 47 5.385719 + Leave Link 108 at Fri Dec 4 13:04:22 2020, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe) + --------------------------------------------------------------------------------------------------- + Z-MATRIX (ANGSTROMS AND DEGREES) + CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J + --------------------------------------------------------------------------------------------------- + 1 1 H + 2 2 H 1 2.850000( 1) + --------------------------------------------------------------------------------------------------- + Z-Matrix orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 0.000000 0.000000 2.850000 + --------------------------------------------------------------------- + Symmetry turned off by external request. + Stoichiometry H2 + Framework group D*H[C*(H.H)] + Deg. of freedom 1 + Full point group D*H NOp 8 + Rotational constants (GHZ): 0.0000000 123.4730933 123.4730933 + Leave Link 202 at Fri Dec 4 13:04:22 2020, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) + Standard basis: CC-pVQZ (6D, 10F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + 70 basis functions, 74 primitive gaussians, 70 cartesian basis functions + 1 alpha electrons 1 beta electrons + nuclear repulsion energy 0.1856762135 Hartrees. + IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 + IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 + NAtoms= 2 NActive= 2 NUniq= 2 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 1 integral format. + Two-electron integral symmetry is turned off. + Leave Link 301 at Fri Dec 4 13:04:22 2020, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + NBasis= 70 RedAO= T EigKep= 1.75D-03 NBF= 70 + NBsUse= 70 1.00D-06 EigRej= -1.00D+00 NBFU= 70 + Leave Link 302 at Fri Dec 4 13:04:23 2020, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l308.exe) + Leave Link 308 at Fri Dec 4 13:04:23 2020, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Fri Dec 4 13:04:23 2020, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) + Initial guess from the checkpoint file: "./Gau-33080.chk" + B after Tr= 0.000000 0.000000 0.047243 + Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. + Guess basis will be translated and rotated to current coordinates. + JPrj=2 DoOrth=T DoCkMO=T. + Generating alternative initial guess. + ExpMin= 8.99D-02 ExpMax= 8.26D+01 ExpMxC= 8.26D+01 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 + Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Harris En=-0.956689231739767 + Leave Link 401 at Fri Dec 4 13:04:24 2020, MaxMem= 33554432 cpu: 0.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe) + Closed shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + Two-electron integral symmetry not used. + Keep R1 ints in memory in canonical form, NReq=5071654. + IVT= 34094 IEndB= 34094 NGot= 33554432 MDV= 30431484 + LenX= 30431484 LenY= 30426143 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 2485 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + + Cycle 1 Pass 1 IDiag 1: + E=-0.843294282050271 + DIIS: error= 4.54D-04 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin=-0.843294282050271 IErMin= 1 ErrMin= 4.54D-04 + ErrMax= 4.54D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.78D-06 BMatP= 1.78D-06 + IDIUse=3 WtCom= 9.95D-01 WtEn= 4.54D-03 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 1.307 Goal= None Shift= 0.000 + RMSDP=4.92D-05 MaxDP=1.14D-03 OVMax= 1.57D-03 + + Cycle 2 Pass 1 IDiag 1: + E=-0.843298579470157 Delta-E= -0.000004297420 Rises=F Damp=F + DIIS: error= 6.33D-05 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin=-0.843298579470157 IErMin= 2 ErrMin= 6.33D-05 + ErrMax= 6.33D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.71D-08 BMatP= 1.78D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.171D+00 0.117D+01 + Coeff: -0.171D+00 0.117D+01 + Gap= 0.223 Goal= None Shift= 0.000 + RMSDP=1.52D-05 MaxDP=3.43D-04 DE=-4.30D-06 OVMax= 4.18D-04 + + Cycle 3 Pass 1 IDiag 1: + E=-0.843298790645884 Delta-E= -0.000000211176 Rises=F Damp=F + DIIS: error= 6.87D-06 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin=-0.843298790645884 IErMin= 3 ErrMin= 6.87D-06 + ErrMax= 6.87D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.83D-10 BMatP= 5.71D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.262D-01-0.235D+00 0.121D+01 + Coeff: 0.262D-01-0.235D+00 0.121D+01 + Gap= 0.223 Goal= None Shift= 0.000 + RMSDP=2.42D-06 MaxDP=4.88D-05 DE=-2.11D-07 OVMax= 5.21D-05 + + Cycle 4 Pass 1 IDiag 1: + E=-0.843298793460005 Delta-E= -0.000000002814 Rises=F Damp=F + DIIS: error= 3.86D-07 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin=-0.843298793460005 IErMin= 4 ErrMin= 3.86D-07 + ErrMax= 3.86D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.58D-12 BMatP= 7.83D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.251D-02 0.251D-01-0.163D+00 0.114D+01 + Coeff: -0.251D-02 0.251D-01-0.163D+00 0.114D+01 + Gap= 0.223 Goal= None Shift= 0.000 + RMSDP=1.34D-07 MaxDP=2.75D-06 DE=-2.81D-09 OVMax= 2.24D-06 + + Cycle 5 Pass 1 IDiag 1: + E=-0.843298793466649 Delta-E= -0.000000000007 Rises=F Damp=F + DIIS: error= 2.84D-08 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin=-0.843298793466649 IErMin= 5 ErrMin= 2.84D-08 + ErrMax= 2.84D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.34D-15 BMatP= 2.58D-12 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.303D-03-0.313D-02 0.208D-01-0.170D+00 0.115D+01 + Coeff: 0.303D-03-0.313D-02 0.208D-01-0.170D+00 0.115D+01 + Gap= 0.223 Goal= None Shift= 0.000 + RMSDP=6.48D-09 MaxDP=8.49D-08 DE=-6.64D-12 OVMax= 1.40D-07 + + SCF Done: E(RHF) = -0.843298793467 A.U. after 5 cycles + NFock= 5 Conv=0.65D-08 -V/T= 2.2828 + KE= 6.573907353818D-01 PE=-2.041064776770D+00 EE= 3.546990343813D-01 + Leave Link 502 at Fri Dec 4 13:04:25 2020, MaxMem= 33554432 cpu: 0.3 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) + Range of M.O.s used for correlation: 1 70 + NBasis= 70 NAE= 1 NBE= 1 NFC= 0 NFV= 0 + NROrb= 70 NOA= 1 NOB= 1 NVA= 69 NVB= 69 + + **** Warning!!: The largest alpha MO coefficient is 0.12352206D+02 + + Leave Link 801 at Fri Dec 4 13:04:25 2020, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l914.exe) + RHF ground state + Change in basis so generating new CIS guesses. + MDV= 33554432 DFT=F DoStab=F Mixed=F DoRPA=F DoScal=F NonHer=F + Keep R1, R2, and R3 ints in memory in canonical form, NReq=11207707. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 2485 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Making orbital integer symmetry assigments: + 40 initial guesses have been made. + Convergence on wavefunction: 0.001000000000000 + Davidson Disk Diagonalization: ConvIn= 1.00D-03 SkipCon=T Conv= 1.00D-03. + Max sub-space: 200 roots to seek: 40 dimension of matrix: 138 + Iteration 1 Dimension 40 NMult 0 NNew 40 + CISAX will form 40 AO SS matrices at one time. + NMat= 40 NSing= 40 JSym2X= 0. + New state 5 was old state 6 + New state 6 was old state 5 + Excitation Energies [eV] at current iteration: + Root 1 : 5.438673173007802 + Root 2 : 11.574415939855700 + Root 3 : 12.243215708759830 + Root 4 : 14.275963055144140 + Root 5 : 15.787482564462510 + Root 6 : 15.787482564462530 + Root 7 : 16.881891173541000 + Root 8 : 16.881891173541050 + Root 9 : 20.680108388680900 + Root 10 : 32.392029622018920 + Root 11 : 34.414027905683870 + Root 12 : 49.944012104543900 + Root 13 : 50.133965489711170 + Root 14 : 50.133965489711220 + Root 15 : 51.705903204023250 + Root 16 : 51.705903204023520 + Root 17 : 52.172272158173240 + Root 18 : 56.481252571049830 + Root 19 : 56.481252571049850 + Root 20 : 56.602427403512290 + Root 21 : 56.602435058360500 + Root 22 : 56.620303142170770 + Root 23 : 56.620303142171170 + Root 24 : 56.690713917332200 + Root 25 : 56.887337949960770 + Root 26 : 56.887337949960840 + Root 27 : 61.859870612338900 + Root 28 : 82.599995354621260 + Root 29 : 84.392650601617720 + Root 30 : 119.345536529079900 + Root 31 : 119.345536529082400 + Root 32 : 120.656143618453000 + Root 33 : 120.656143618456100 + Root 34 : 121.196990272492700 + Root 35 : 122.853068369338300 + Root 36 : 162.749620045785600 + Root 37 : 162.749620045785700 + Root 38 : 162.749777523342200 + Root 39 : 162.749777523342200 + Root 40 : 162.756579031405200 + Iteration 2 Dimension 62 NMult 40 NNew 22 + CISAX will form 22 AO SS matrices at one time. + NMat= 22 NSing= 22 JSym2X= 0. + Root 1 has converged. + Root 2 has converged. + Root 3 has converged. + Root 4 has converged. + Root 5 not converged, maximum delta is 0.482448540141897 + Root 6 not converged, maximum delta is 0.482448540141897 + New state 7 was old state 8 + Root 7 not converged, maximum delta is 0.198484424531415 + New state 8 was old state 7 + Root 8 not converged, maximum delta is 0.198484424531415 + Root 9 has converged. + Root 10 has converged. + Excitation Energies [eV] at current iteration: + Root 1 : 5.438636334732469 Change is -0.000036838275333 + Root 2 : 11.574370513711360 Change is -0.000045426144343 + Root 3 : 12.243162277401670 Change is -0.000053431358153 + Root 4 : 14.275945758033000 Change is -0.000017297111136 + Root 5 : 15.787475220109670 Change is -0.000007344352837 + Root 6 : 15.787475220109700 Change is -0.000007344352834 + Root 7 : 16.881882692593270 Change is -0.000008480947777 + Root 8 : 16.881882692593280 Change is -0.000008480947722 + Root 9 : 20.680095560299620 Change is -0.000012828381274 + Root 10 : 32.391916232228740 Change is -0.000113389790172 + Root 11 : 34.413903689274040 Change is -0.000124216409826 + Root 12 : 49.943952477130420 Change is -0.000059627413480 + Root 13 : 50.133903256028530 Change is -0.000062233682689 + Root 14 : 50.133903256028560 Change is -0.000062233682604 + Root 15 : 51.705837162668810 Change is -0.000066041354437 + Root 16 : 51.705837162668840 Change is -0.000066041354685 + Root 17 : 52.172174772775440 Change is -0.000097385397793 + Root 18 : 56.481136452446000 Change is -0.000116118603825 + Root 19 : 56.481136452446090 Change is -0.000116118603764 + Root 20 : 56.602299155495800 Change is -0.000128248016491 + Root 21 : 56.602299161097200 Change is -0.000135897263299 + Root 22 : 56.620164653583740 Change is -0.000138488587031 + Root 23 : 56.620164653584020 Change is -0.000138488587151 + Root 24 : 56.690570893662150 Change is -0.000143023670053 + Root 25 : 56.887209386869860 Change is -0.000128563090917 + Root 26 : 56.887209386869980 Change is -0.000128563090856 + Root 27 : 61.859742704304200 Change is -0.000127908034692 + Root 28 : 82.599350584729050 Change is -0.000644769892198 + Root 29 : 84.392015402910600 Change is -0.000635198707123 + Root 30 : 119.345108819547700 Change is -0.000427709532152 + Root 31 : 119.345108819550300 Change is -0.000427709532128 + Root 32 : 120.655710684453700 Change is -0.000432933999279 + Root 33 : 120.655710684456900 Change is -0.000432933999231 + Root 34 : 121.196569029810500 Change is -0.000421242682196 + Root 35 : 122.852645005856900 Change is -0.000423363481462 + Root 36 : 162.749618397044000 Change is -0.000001648741582 + Root 37 : 162.749618397044100 Change is -0.000001648741679 + Root 38 : 162.749776676354700 Change is -0.000000846987564 + Root 39 : 162.749776676354700 Change is -0.000000846987516 + Root 40 : 162.756578343005500 Change is -0.000000688399732 + Convergence achieved on expansion vectors. + *********************************************************************** + Excited states from singles matrix: + *********************************************************************** + + 1PDM for each excited state written to RWF 633 + Ground to excited state transition densities written to RWF 633 + Ground to excited state transition electric dipole moments (Au): + state X Y Z Dip. S. Osc. + 1 0.0000 0.0000 3.8144 14.5498 1.9387 + 2 0.0000 0.0000 0.0000 0.0000 0.0000 + 3 0.0000 0.0000 0.1592 0.0254 0.0076 + 4 0.0000 0.0000 0.0000 0.0000 0.0000 + 5 1.3922 -0.5899 0.0000 2.2864 0.8843 + 6 0.5899 1.3922 0.0000 2.2864 0.8843 + 7 0.0000 0.0000 0.0000 0.0000 0.0000 + 8 0.0000 0.0000 0.0000 0.0000 0.0000 + 9 0.0000 0.0000 0.7327 0.5369 0.2720 + 10 0.0000 0.0000 0.0000 0.0000 0.0000 + Ground to excited state transition velocity dipole moments (Au): + state X Y Z Dip. S. Osc. + 1 0.0000 0.0000 -0.1704 0.0290 0.0968 + 2 0.0000 0.0000 0.0000 0.0000 0.0000 + 3 0.0000 0.0000 0.1646 0.0271 0.0401 + 4 0.0000 0.0000 0.0000 0.0000 0.0000 + 5 -0.5350 0.2267 0.0000 0.3376 0.3880 + 6 -0.2267 -0.5350 0.0000 0.3376 0.3880 + 7 0.0000 0.0000 0.0000 0.0000 0.0000 + 8 0.0000 0.0000 0.0000 0.0000 0.0000 + 9 0.0000 0.0000 -0.4460 0.1989 0.1745 + 10 0.0000 0.0000 0.0000 0.0000 0.0000 + Ground to excited state transition magnetic dipole moments (Au): + state X Y Z + 1 0.0000 0.0000 0.0000 + 2 0.0000 0.0000 0.0000 + 3 0.0000 0.0000 0.0000 + 4 0.0000 0.0000 0.0000 + 5 -0.6105 -1.4407 0.0000 + 6 1.4407 -0.6105 0.0000 + 7 -1.0657 -0.9245 0.0000 + 8 -0.9245 1.0657 0.0000 + 9 0.0000 0.0000 0.0000 + 10 0.0000 0.0000 0.0000 + Ground to excited state transition velocity quadrupole moments (Au): + state XX YY ZZ XY XZ YZ + 1 0.0000 0.0000 -0.9177 0.0000 0.0000 0.0000 + 2 -0.8130 -0.8130 -0.1586 0.0000 0.0000 0.0000 + 3 0.0000 0.0000 0.8865 0.0000 0.0000 0.0000 + 4 0.1833 0.1833 2.8976 0.0000 0.0000 0.0000 + 5 0.0000 0.0000 0.0000 0.0000 -1.4407 0.6105 + 6 0.0000 0.0000 0.0000 0.0000 -0.6105 -1.4407 + 7 0.0000 0.0000 0.0000 0.0000 -1.1028 1.2712 + 8 0.0000 0.0000 0.0000 0.0000 1.2712 1.1028 + 9 0.0000 0.0000 -2.4020 0.0000 0.0000 0.0000 + 10 0.0191 0.0191 0.6702 0.0000 0.0000 0.0000 + <0|del|b> * + <0|del|b> * + Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss) + state XX YY ZZ R(velocity) E-M Angle + 1 0.0000 0.0000 0.0000 0.0000 90.00 + 2 0.0000 0.0000 0.0000 0.0000 90.00 + 3 0.0000 0.0000 0.0000 0.0000 90.00 + 4 0.0000 0.0000 0.0000 0.0000 90.00 + 5 0.0000 0.0000 0.0000 0.0000 90.00 + 6 0.0000 0.0000 0.0000 0.0000 90.00 + 7 0.0000 0.0000 0.0000 0.0000 90.00 + 8 0.0000 0.0000 0.0000 0.0000 90.00 + 9 0.0000 0.0000 0.0000 0.0000 90.00 + 10 0.0000 0.0000 0.0000 0.0000 90.00 + 1/2[<0|r|b>* + (<0|rxdel|b>*)*] + Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss) + state XX YY ZZ R(length) + 1 0.0000 0.0000 0.0000 0.0000 + 2 0.0000 0.0000 0.0000 0.0000 + 3 0.0000 0.0000 0.0000 0.0000 + 4 0.0000 0.0000 0.0000 0.0000 + 5 601.0384 -601.0384 0.0000 0.0000 + 6 -601.0384 601.0384 0.0000 0.0000 + 7 0.0000 0.0000 0.0000 0.0000 + 8 0.0000 0.0000 0.0000 0.0000 + 9 0.0000 0.0000 0.0000 0.0000 + 10 0.0000 0.0000 0.0000 0.0000 + 1/2[<0|del|b>* + (<0|r|b>*)*] (Au) + state X Y Z Dip. S. Osc.(frdel) + 1 0.0000 0.0000 -0.6500 0.6500 0.4333 + 2 0.0000 0.0000 0.0000 0.0000 0.0000 + 3 0.0000 0.0000 0.0262 -0.0262 -0.0175 + 4 0.0000 0.0000 0.0000 0.0000 0.0000 + 5 -0.7449 -0.1337 0.0000 0.8786 0.5857 + 6 -0.1337 -0.7449 0.0000 0.8786 0.5857 + 7 0.0000 0.0000 0.0000 0.0000 0.0000 + 8 0.0000 0.0000 0.0000 0.0000 0.0000 + 9 0.0000 0.0000 -0.3268 0.3268 0.2179 + 10 0.0000 0.0000 0.0000 0.0000 0.0000 + + Excitation energies and oscillator strengths: + + Excited state symmetry could not be determined. + Excited State 1: Singlet-?Sym 5.4386 eV 227.97 nm f=1.9387 =0.000 + 1 -> 2 0.69720 + 1 -> 4 -0.11424 + + Excited state symmetry could not be determined. + Excited State 2: Singlet-?Sym 11.5744 eV 107.12 nm f=0.0000 =0.000 + 1 -> 3 0.70306 + + Excited state symmetry could not be determined. + Excited State 3: Singlet-?Sym 12.2432 eV 101.27 nm f=0.0076 =0.000 + 1 -> 2 0.11368 + 1 -> 4 0.69735 + + Excited state symmetry could not be determined. + Excited State 4: Singlet-?Sym 14.2759 eV 86.85 nm f=0.0000 =0.000 + 1 -> 5 0.70304 + + Excited state symmetry could not be determined. + Excited State 5: Singlet-?Sym 15.7875 eV 78.53 nm f=0.8843 =0.000 + 1 -> 6 -0.42732 + 1 -> 7 0.56334 + + Excited state symmetry could not be determined. + Excited State 6: Singlet-?Sym 15.7875 eV 78.53 nm f=0.8843 =0.000 + 1 -> 6 0.56334 + 1 -> 7 0.42732 + + Excited state symmetry could not be determined. + Excited State 7: Singlet-?Sym 16.8819 eV 73.44 nm f=0.0000 =0.000 + 1 -> 8 0.53527 + 1 -> 9 -0.46196 + + Excited state symmetry could not be determined. + Excited State 8: Singlet-?Sym 16.8819 eV 73.44 nm f=0.0000 =0.000 + 1 -> 8 0.46196 + 1 -> 9 0.53527 + + Excited state symmetry could not be determined. + Excited State 9: Singlet-?Sym 20.6801 eV 59.95 nm f=0.2720 =0.000 + 1 -> 10 0.70578 + + Excited state symmetry could not be determined. + Excited State 10: Singlet-?Sym 32.3919 eV 38.28 nm f=0.0000 =0.000 + 1 -> 11 0.70684 + This state for optimization and/or second-order correction. + Total Energy, E(CIS) = 0.347082276394 + Copying the excited state density for this state as the 1-particle RhoCI density. + SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 10 LETran= 190. + Leave Link 914 at Fri Dec 4 13:04:26 2020, MaxMem= 33554432 cpu: 0.6 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) + Windowed orbitals will be sorted by symmetry type. + Range of M.O.s used for correlation: 1 70 + NBasis= 70 NAE= 1 NBE= 1 NFC= 0 NFV= 0 + NROrb= 70 NOA= 1 NOB= 1 NVA= 69 NVB= 69 + + **** Warning!!: The largest alpha MO coefficient is 0.12352206D+02 + + Leave Link 801 at Fri Dec 4 13:04:26 2020, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe) + Closed-shell transformation, MDV= 33554432 ITran=4 ISComp=1. + Semi-Direct transformation. + ModeAB= 2 MOrb= 1 LenV= 33276125 + LASXX= 166635 LTotXX= 166635 LenRXX= 166635 + LTotAB= 173881 MaxLAS= 173950 LenRXY= 173950 + NonZer= 333270 LenScr= 917504 LnRSAI= 0 + LnScr1= 0 LExtra= 0 Total= 1258089 + MaxDsk= -1 SrtSym= F ITran= 4 + DoSDTr: NPSUse= 1 + JobTyp=0 Pass 1: I= 1 to 1. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Complete sort for second half transformation. + Second half transformation complete. + Spin components of T(2) and E(2): + alpha-alpha T2 = 0.0000000000D+00 E2= 0.0000000000D+00 + alpha-beta T2 = 0.1597760410D+00 E2= -0.8788062256D-01 + beta-beta T2 = 0.0000000000D+00 E2= 0.0000000000D+00 + ANorm= 0.1076928986D+01 + E2 = -0.8788062256D-01 EUMP2 = -0.93117941602196D+00 + Leave Link 804 at Fri Dec 4 13:04:26 2020, MaxMem= 33554432 cpu: 0.3 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe) + CIDS: MDV= 33554432. + IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0 + Using DD3R+UMP44R for 1st iteration, S=T. + Using DD4RQ for 2nd and later iterations. + Keep R2 and R3 ints in memory in canonical form, NReq=8119048. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 2485 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Coupled Cluster theory with single and double substitutions + =========================================================== + Iterations= 50 Convergence= 0.100D-07 + Iteration Nr. 1 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + MP4(R+Q)= 0.14041218D-01 + Maximum subspace dimension= 5 + Norm of the A-vectors is 2.2311338D-01 conv= 1.00D-06. + RLE energy= -0.1327867737 + E3= -0.44071794D-01 EUMP3= -0.97525120960D+00 + E4(DQ)= -0.24584967D-01 UMP4(DQ)= -0.99983617673D+00 + E4(SDQ)= -0.32119362D-01 UMP4(SDQ)= -0.10073705715D+01 + VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: + DE(Corr)= -0.11760197 E(Corr)= -0.96090075863 + NORM(A)= 0.12303318D+01 + Iteration Nr. 2 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Norm of the A-vectors is 9.9775293D-02 conv= 1.00D-06. + RLE energy= -0.1731349230 + DE(Corr)= -0.15161759 E(CORR)= -0.99491638687 Delta=-3.40D-02 + NORM(A)= 0.13826214D+01 + Iteration Nr. 3 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Norm of the A-vectors is 7.1397626D-02 conv= 1.00D-06. + RLE energy= -0.1501235854 + DE(Corr)= -0.16047561 E(CORR)= -1.0037744027 Delta=-8.86D-03 + NORM(A)= 0.12900816D+01 + Iteration Nr. 4 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Norm of the A-vectors is 3.4498564D-02 conv= 1.00D-06. + RLE energy= -0.1612861802 + DE(Corr)= -0.15616443 E(CORR)= -0.99946322246 Delta= 4.31D-03 + NORM(A)= 0.13350208D+01 + Iteration Nr. 5 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Norm of the A-vectors is 1.2397572D-02 conv= 1.00D-06. + RLE energy= -0.1584920927 + DE(Corr)= -0.15928497 E(CORR)= -1.0025837614 Delta=-3.12D-03 + NORM(A)= 0.13231047D+01 + Iteration Nr. 6 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Norm of the A-vectors is 1.6514812D-04 conv= 1.00D-06. + RLE energy= -0.1585123223 + DE(Corr)= -0.15848483 E(CORR)= -1.0017836261 Delta= 8.00D-04 + NORM(A)= 0.13232155D+01 + Iteration Nr. 7 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Norm of the A-vectors is 3.1201423D-05 conv= 1.00D-06. + RLE energy= -0.1585016706 + DE(Corr)= -0.15850965 E(CORR)= -1.0018084442 Delta=-2.48D-05 + NORM(A)= 0.13231701D+01 + Iteration Nr. 8 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Norm of the A-vectors is 3.4649060D-05 conv= 1.00D-06. + RLE energy= -0.1585113617 + DE(Corr)= -0.15850759 E(CORR)= -1.0018063835 Delta= 2.06D-06 + NORM(A)= 0.13232092D+01 + Iteration Nr. 9 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Norm of the A-vectors is 8.4503948D-06 conv= 1.00D-06. + RLE energy= -0.1585090131 + DE(Corr)= -0.15850990 E(CORR)= -1.0018086928 Delta=-2.31D-06 + NORM(A)= 0.13231997D+01 + Iteration Nr. 10 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Norm of the A-vectors is 2.1320246D-06 conv= 1.00D-06. + RLE energy= -0.1585095321 + DE(Corr)= -0.15850939 E(CORR)= -1.0018081834 Delta= 5.09D-07 + NORM(A)= 0.13232018D+01 + Iteration Nr. 11 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Norm of the A-vectors is 1.7917019D-07 conv= 1.00D-06. + RLE energy= -0.1585095048 + DE(Corr)= -0.15850951 E(CORR)= -1.0018082988 Delta=-1.15D-07 + NORM(A)= 0.13232016D+01 + Iteration Nr. 12 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Norm of the A-vectors is 4.9502345D-08 conv= 1.00D-06. + RLE energy= -0.1585094965 + DE(Corr)= -0.15850950 E(CORR)= -1.0018082909 Delta= 7.88D-09 + NORM(A)= 0.13232016D+01 + CI/CC converged in 12 iterations to DelEn= 7.88D-09 Conv= 1.00D-08 ErrA1= 4.95D-08 Conv= 1.00D-06 + Dominant configurations: + *********************** + Spin Case I J A B Value + AA 1 3 0.137178D+00 + ABAB 1 1 2 2 -0.810463D+00 + ABAB 1 1 2 4 -0.147195D+00 + ABAB 1 1 4 2 -0.147195D+00 + Largest amplitude= 8.10D-01 + + Z-AMPLITUDE ITERATIONS + + + ====================================== + + EOM-CCSD + + ====================================== + + Processing Closed Shell Singlets + + ***************************************************** + Starting Irrep 1 + Dimension of the space: + Singles AA= 69, Singles BB= 69, Doubles AA= 0, + Doubles AB= 4761, Doubles BB= 0, Total= 4830 + EnOnly = T DoTwo = F, DoSame = F, DoRgt = T, DoLft = F, DoTrip = F, + MSek = 10, InMSek = 10, MConv = 10, MaxMI = 200, Conv = 1.00D-05 + + Right Eigenvector. + + Vector Nr. 1 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 2 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 3 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 4 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 5 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 6 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 7 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 8 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 9 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 10 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 10, NOld= 0, NNew= 10 + Right eigenvalues (eV) at iteration 1 + Root 1 = 9.957409462274 + Root 2 = 15.598918035114 + Root 3 = 16.694781098986 + Root 4 = 18.349884884535 + Root 5 = 19.914093005860 + Root 6 = 19.914093005860 + Root 7 = 21.057599273530 + Root 8 = 21.057599273530 + Root 9 = 24.910448437739 + Root 10 = 36.744950455289 + Right complex eigenvalues found among the MSek states: 2 + Norms of the Right Residuals + Root I= 1 Norm= 4.34D-01 Max= 7.89D-02 + Root I= 2 Norm= 4.52D-01 Max= 1.75D-01 + Root I= 3 Norm= 4.76D-01 Max= 1.37D-01 + Root I= 4 Norm= 3.30D-01 Max= 1.42D-01 + Root I= 5 Norm= 3.46D-01 Max= 1.57D-01 + Root I= 6 Norm= 3.47D-01 Max= 1.61D-01 + Root I= 7 Norm= 3.71D-01 Max= 1.36D-01 + Root I= 8 Norm= 3.71D-01 Max= 1.54D-01 + Root I= 9 Norm= 3.98D-01 Max= 1.55D-01 + Root I= 10 Norm= 5.59D-01 Max= 1.89D-01 + Root I= 11 Norm= 8.66D-01 Max= 7.21D-01 + Root I= 12 Norm= 8.66D-01 Max= 7.68D-01 + New vectors created: 12 + + Right Eigenvector. + + Vector Nr. 11 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 12 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 13 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 14 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 15 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 16 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 17 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 18 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 19 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 20 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 21 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 22 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 22, NOld= 10, NNew= 12 + Right eigenvalues (eV) at iteration 2 + Root 1 = 8.469231062203 + Root 2 = 10.443373300975 + Root 3 = 13.319129710838 + Root 4 = 14.604881029363 + Root 5 = 16.475444472689 + Root 6 = 16.475444472689 + Root 7 = 16.885356379450 + Root 8 = 16.885356379450 + Root 9 = 17.076040397169 + Root 10 = 17.120653810891 + Right complex eigenvalues found among the MSek states: 2 + Norms of the Right Residuals + Root I= 1 Norm= 1.59D-01 Max= 4.13D-02 + Root I= 2 Norm= 2.87D-01 Max= 7.60D-02 + Root I= 3 Norm= 2.12D-01 Max= 6.57D-02 + Root I= 4 Norm= 3.52D-01 Max= 8.81D-02 + Root I= 5 Norm= 1.01D-01 Max= 4.75D-02 + Root I= 6 Norm= 1.01D-01 Max= 4.65D-02 + Root I= 7 Norm= 2.32D-01 Max= 4.27D-02 + Root I= 8 Norm= 2.17D-01 Max= 4.24D-02 + Root I= 9 Norm= 1.52D-01 Max= 3.29D-02 + Root I= 10 Norm= 2.34D-01 Max= 4.81D-02 + Root I= 11 Norm= 6.35D-01 Max= 3.59D-01 + Root I= 12 Norm= 6.35D-01 Max= 3.61D-01 + New vectors created: 12 + + Right Eigenvector. + + Vector Nr. 23 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 24 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 25 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 26 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 27 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 28 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 29 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 30 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 31 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 32 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 33 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 34 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 34, NOld= 22, NNew= 12 + Right eigenvalues (eV) at iteration 3 + Root 1 = 8.372094061558 + Root 2 = 8.725040000350 + Root 3 = 12.957385541827 + Root 4 = 13.281216238058 + Root 5 = 16.247920190244 + Root 6 = 16.247920190244 + Root 7 = 16.455943028519 + Root 8 = 16.455943028519 + Root 9 = 16.669037938684 + Root 10 = 16.746144217450 + Right complex eigenvalues found among the MSek states: 2 + Norms of the Right Residuals + Root I= 1 Norm= 3.01D-02 Max= 6.88D-03 + Root I= 2 Norm= 1.48D-01 Max= 2.55D-02 + Root I= 3 Norm= 4.91D-02 Max= 1.08D-02 + Root I= 4 Norm= 1.22D-01 Max= 2.47D-02 + Root I= 5 Norm= 2.66D-02 Max= 6.38D-03 + Root I= 6 Norm= 2.66D-02 Max= 7.38D-03 + Root I= 7 Norm= 4.97D-02 Max= 8.57D-03 + Root I= 8 Norm= 4.64D-02 Max= 7.35D-03 + Root I= 9 Norm= 8.46D-02 Max= 1.34D-02 + Root I= 10 Norm= 3.79D-02 Max= 6.67D-03 + Root I= 11 Norm= 6.39D-01 Max= 3.12D-01 + Root I= 12 Norm= 6.39D-01 Max= 3.27D-01 + New vectors created: 12 + + Right Eigenvector. + + Vector Nr. 35 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 36 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 37 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 38 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 39 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 40 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 41 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 42 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 43 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 44 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 45 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 46 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 46, NOld= 34, NNew= 12 + Right eigenvalues (eV) at iteration 4 + Root 1 = 8.370980415049 + Root 2 = 8.487147467590 + Root 3 = 12.947131791591 + Root 4 = 13.140547177896 + Root 5 = 16.227154275304 + Root 6 = 16.227154275304 + Root 7 = 16.429042713271 + Root 8 = 16.429042713271 + Root 9 = 16.641363822764 + Root 10 = 16.726387598436 + Norms of the Right Residuals + Root I= 1 Norm= 3.97D-03 Max= 9.83D-04 + Root I= 2 Norm= 2.29D-02 Max= 3.70D-03 + Root I= 3 Norm= 7.69D-03 Max= 1.76D-03 + Root I= 4 Norm= 2.67D-02 Max= 4.74D-03 + Root I= 5 Norm= 5.74D-03 Max= 1.63D-03 + Root I= 6 Norm= 5.74D-03 Max= 1.56D-03 + Root I= 7 Norm= 1.38D-02 Max= 2.60D-03 + Root I= 8 Norm= 1.38D-02 Max= 2.55D-03 + Root I= 9 Norm= 1.57D-02 Max= 2.63D-03 + Root I= 10 Norm= 9.66D-03 Max= 1.86D-03 + New vectors created: 10 + + Right Eigenvector. + + Vector Nr. 47 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 48 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 49 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 50 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 51 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 52 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 53 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 54 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 55 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 56 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 56, NOld= 46, NNew= 10 + Right eigenvalues (eV) at iteration 5 + Root 1 = 8.371039700986 + Root 2 = 8.475963294342 + Root 3 = 12.943435953618 + Root 4 = 13.119469136333 + Root 5 = 16.224766844025 + Root 6 = 16.224766844025 + Root 7 = 16.415073037615 + Root 8 = 16.415073037615 + Root 9 = 16.635092269176 + Root 10 = 16.720453558512 + Norms of the Right Residuals + Root I= 1 Norm= 5.46D-04 Max= 8.45D-05 + Root I= 2 Norm= 2.86D-03 Max= 5.05D-04 + Root I= 3 Norm= 1.30D-03 Max= 3.01D-04 + Root I= 4 Norm= 4.81D-03 Max= 1.10D-03 + Root I= 5 Norm= 1.36D-03 Max= 2.13D-04 + Root I= 6 Norm= 1.36D-03 Max= 1.87D-04 + Root I= 7 Norm= 3.28D-03 Max= 6.43D-04 + Root I= 8 Norm= 2.19D-03 Max= 3.24D-04 + Root I= 9 Norm= 3.60D-03 Max= 5.54D-04 + Root I= 10 Norm= 2.28D-03 Max= 3.14D-04 + New vectors created: 10 + + Right Eigenvector. + + Vector Nr. 57 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 58 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 59 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 60 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 61 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 62 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 63 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 64 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 65 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 66 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 66, NOld= 56, NNew= 10 + Right eigenvalues (eV) at iteration 6 + Root 1 = 8.371037777403 + Root 2 = 8.474953590133 + Root 3 = 12.942869567880 + Root 4 = 13.117918526446 + Root 5 = 16.224505175749 + Root 6 = 16.224505175749 + Root 7 = 16.414290787123 + Root 8 = 16.414290787170 + Root 9 = 16.632756857344 + Root 10 = 16.720317963591 + Norms of the Right Residuals + Root I= 1 Norm= 6.45D-05 Max= 1.09D-05 + Root I= 2 Norm= 5.04D-04 Max= 1.28D-04 + Root I= 3 Norm= 2.02D-04 Max= 2.74D-05 + Root I= 4 Norm= 8.24D-04 Max= 1.72D-04 + Root I= 5 Norm= 1.57D-04 Max= 2.18D-05 + Root I= 6 Norm= 1.57D-04 Max= 2.76D-05 + Root I= 7 Norm= 4.26D-04 Max= 4.83D-05 + Root I= 8 Norm= 4.26D-04 Max= 5.70D-05 + Root I= 9 Norm= 8.70D-04 Max= 2.25D-04 + Root I= 10 Norm= 3.58D-04 Max= 5.54D-05 + New vectors created: 10 + + Right Eigenvector. + + Vector Nr. 67 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 68 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 69 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 70 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 71 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 72 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 73 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 74 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 75 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 76 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 76, NOld= 66, NNew= 10 + Right eigenvalues (eV) at iteration 7 + Root 1 = 8.371038016378 + Root 2 = 8.474903469227 + Root 3 = 12.942829799581 + Root 4 = 13.117727894230 + Root 5 = 16.224525760122 + Root 6 = 16.224525760122 + Root 7 = 16.414245942961 + Root 8 = 16.414245943234 + Root 9 = 16.632542369189 + Root 10 = 16.720340548014 + Norms of the Right Residuals + Root I= 1 Norm= 6.21D-06 Max= 1.05D-06 + Root I= 2 Norm= 4.35D-05 Max= 1.15D-05 + Root I= 3 Norm= 2.20D-05 Max= 3.97D-06 + Root I= 4 Norm= 8.05D-05 Max= 1.76D-05 + Root I= 5 Norm= 3.82D-05 Max= 6.17D-06 + Root I= 6 Norm= 4.10D-05 Max= 8.28D-06 + Root I= 7 Norm= 6.89D-05 Max= 8.05D-06 + Root I= 8 Norm= 6.89D-05 Max= 1.02D-05 + Root I= 9 Norm= 9.84D-05 Max= 3.31D-05 + Root I= 10 Norm= 4.34D-05 Max= 7.18D-06 + New vectors created: 9 + + Right Eigenvector. + + Vector Nr. 77 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 78 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 79 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 80 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 81 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 82 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 83 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 84 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 85 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 85, NOld= 76, NNew= 9 + Right eigenvalues (eV) at iteration 8 + Root 1 = 8.371037991439 + Root 2 = 8.474911400209 + Root 3 = 12.942829355692 + Root 4 = 13.117722916197 + Root 5 = 16.224527310978 + Root 6 = 16.224527310978 + Root 7 = 16.414243155844 + Root 8 = 16.414243156019 + Root 9 = 16.632561770838 + Root 10 = 16.720338560688 + Norms of the Right Residuals + Root I= 1 Norm= 4.24D-06 Max= 9.76D-07 + Root I= 2 Norm= 7.20D-06 Max= 1.51D-06 + Root I= 3 Norm= 2.49D-06 Max= 5.32D-07 + Root I= 4 Norm= 1.36D-05 Max= 2.83D-06 + Root I= 5 Norm= 5.73D-06 Max= 1.10D-06 + Root I= 6 Norm= 5.58D-06 Max= 8.28D-07 + Root I= 7 Norm= 5.77D-06 Max= 8.35D-07 + Root I= 8 Norm= 5.77D-06 Max= 7.79D-07 + Root I= 9 Norm= 1.73D-05 Max= 5.15D-06 + Root I= 10 Norm= 5.71D-06 Max= 1.24D-06 + New vectors created: 7 + + Right Eigenvector. + + Vector Nr. 86 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 87 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 88 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 89 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 90 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 91 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 92 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 92, NOld= 85, NNew= 7 + Right eigenvalues (eV) at iteration 9 + Root 1 = 8.371037991439 + Root 2 = 8.474912298923 + Root 3 = 12.942829355692 + Root 4 = 13.117723278009 + Root 5 = 16.224528362821 + Root 6 = 16.224528364340 + Root 7 = 16.414243399836 + Root 8 = 16.414243399836 + Root 9 = 16.632563690014 + Root 10 = 16.720338560688 + Norms of the Right Residuals + Root I= 1 Norm= 4.24D-06 Max= 9.76D-07 + Root I= 2 Norm= 8.72D-07 Max= 1.45D-07 + Root I= 3 Norm= 2.49D-06 Max= 5.32D-07 + Root I= 4 Norm= 2.05D-06 Max= 3.14D-07 + Root I= 5 Norm= 7.66D-07 Max= 1.26D-07 + Root I= 6 Norm= 7.60D-07 Max= 1.20D-07 + Root I= 7 Norm= 1.43D-06 Max= 2.23D-07 + Root I= 8 Norm= 1.42D-06 Max= 2.76D-07 + Root I= 9 Norm= 2.55D-06 Max= 3.55D-07 + Root I= 10 Norm= 5.71D-06 Max= 1.24D-06 + New vectors created: 4 + + Right Eigenvector. + + Vector Nr. 93 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 94 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 95 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 96 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 96, NOld= 92, NNew= 4 + Right eigenvalues (eV) at iteration 10 + Root 1 = 8.371037991439 + Root 2 = 8.474912298923 + Root 3 = 12.942829355691 + Root 4 = 13.117723278009 + Root 5 = 16.224528551525 + Root 6 = 16.224528554795 + Root 7 = 16.414243503937 + Root 8 = 16.414243504857 + Root 9 = 16.632563690014 + Root 10 = 16.720338560688 + Norms of the Right Residuals + Root I= 1 Norm= 4.24D-06 Max= 9.76D-07 + Root I= 2 Norm= 8.72D-07 Max= 1.45D-07 + Root I= 3 Norm= 2.49D-06 Max= 5.32D-07 + Root I= 4 Norm= 2.05D-06 Max= 3.14D-07 + Root I= 5 Norm= 1.94D-07 Max= 2.74D-08 + Root I= 6 Norm= 1.66D-07 Max= 2.80D-08 + Root I= 7 Norm= 4.30D-07 Max= 7.95D-08 + Root I= 8 Norm= 4.04D-07 Max= 6.78D-08 + Root I= 9 Norm= 2.55D-06 Max= 3.55D-07 + Root I= 10 Norm= 5.71D-06 Max= 1.24D-06 + New vectors created: 4 + + Right Eigenvector. + + Vector Nr. 97 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 98 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 99 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 100 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 100, NOld= 96, NNew= 4 + Right eigenvalues (eV) at iteration 11 + Root 1 = 8.371037991439 + Root 2 = 8.474912298923 + Root 3 = 12.942829355692 + Root 4 = 13.117723278009 + Root 5 = 16.224528552272 + Root 6 = 16.224528554142 + Root 7 = 16.414243517817 + Root 8 = 16.414243523527 + Root 9 = 16.632563690014 + Root 10 = 16.720338560688 + Norms of the Right Residuals + Root I= 1 Norm= 4.24D-06 Max= 9.76D-07 + Root I= 2 Norm= 8.72D-07 Max= 1.45D-07 + Root I= 3 Norm= 2.49D-06 Max= 5.32D-07 + Root I= 4 Norm= 2.05D-06 Max= 3.14D-07 + Root I= 5 Norm= 1.62D-07 Max= 2.78D-08 + Root I= 6 Norm= 1.42D-07 Max= 2.67D-08 + Root I= 7 Norm= 2.27D-07 Max= 3.46D-08 + Root I= 8 Norm= 1.09D-07 Max= 1.60D-08 + Root I= 9 Norm= 2.55D-06 Max= 3.55D-07 + Root I= 10 Norm= 5.71D-06 Max= 1.24D-06 + New vectors created: 3 + + Right Eigenvector. + + Vector Nr. 101 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 102 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 103 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 103, NOld= 100, NNew= 3 + Right eigenvalues (eV) at iteration 12 + Root 1 = 8.371037991439 + Root 2 = 8.474912298923 + Root 3 = 12.942829355692 + Root 4 = 13.117723278009 + Root 5 = 16.224528554115 + Root 6 = 16.224528555672 + Root 7 = 16.414243529193 + Root 8 = 16.414243530758 + Root 9 = 16.632563690014 + Root 10 = 16.720338560688 + Norms of the Right Residuals + Root I= 1 Norm= 4.24D-06 Max= 9.76D-07 + Root I= 2 Norm= 8.72D-07 Max= 1.45D-07 + Root I= 3 Norm= 2.49D-06 Max= 5.32D-07 + Root I= 4 Norm= 2.05D-06 Max= 3.14D-07 + Root I= 5 Norm= 1.55D-07 Max= 2.84D-08 + Root I= 6 Norm= 1.60D-07 Max= 2.84D-08 + Root I= 7 Norm= 1.44D-07 Max= 2.31D-08 + Root I= 8 Norm= 1.05D-07 Max= 1.66D-08 + Root I= 9 Norm= 2.55D-06 Max= 3.55D-07 + Root I= 10 Norm= 5.71D-06 Max= 1.24D-06 + New vectors created: 3 + + Right Eigenvector. + + Vector Nr. 104 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 105 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 106 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 106, NOld= 103, NNew= 3 + Right eigenvalues (eV) at iteration 13 + Root 1 = 8.371037991439 + Root 2 = 8.474912298923 + Root 3 = 12.942829355691 + Root 4 = 13.117723278009 + Root 5 = 16.224528555698 + Root 6 = 16.224528556374 + Root 7 = 16.414243529837 + Root 8 = 16.414243530887 + Root 9 = 16.632563690014 + Root 10 = 16.720338560688 + Norms of the Right Residuals + Root I= 1 Norm= 4.24D-06 Max= 9.76D-07 + Root I= 2 Norm= 8.72D-07 Max= 1.45D-07 + Root I= 3 Norm= 2.49D-06 Max= 5.32D-07 + Root I= 4 Norm= 2.05D-06 Max= 3.14D-07 + Root I= 5 Norm= 1.49D-07 Max= 2.57D-08 + Root I= 6 Norm= 1.57D-07 Max= 2.98D-08 + Root I= 7 Norm= 1.28D-07 Max= 2.14D-08 + Root I= 8 Norm= 1.15D-07 Max= 1.94D-08 + Root I= 9 Norm= 2.55D-06 Max= 3.55D-07 + Root I= 10 Norm= 5.71D-06 Max= 1.24D-06 + New vectors created: 1 + + Right Eigenvector. + + Vector Nr. 107 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 107, NOld= 106, NNew= 1 + Right eigenvalues (eV) at iteration 14 + Root 1 = 8.371037991439 + Root 2 = 8.474912298923 + Root 3 = 12.942829355692 + Root 4 = 13.117723278009 + Root 5 = 16.224528555216 + Root 6 = 16.224528556402 + Root 7 = 16.414243529837 + Root 8 = 16.414243530888 + Root 9 = 16.632563690014 + Root 10 = 16.720338560688 + Norms of the Right Residuals + Root I= 1 Norm= 4.24D-06 Max= 9.76D-07 + Root I= 2 Norm= 8.72D-07 Max= 1.45D-07 + Root I= 3 Norm= 2.49D-06 Max= 5.32D-07 + Root I= 4 Norm= 2.05D-06 Max= 3.14D-07 + Root I= 5 Norm= 1.38D-07 Max= 2.62D-08 + Root I= 6 Norm= 1.53D-07 Max= 2.82D-08 + Root I= 7 Norm= 1.28D-07 Max= 2.14D-08 + Root I= 8 Norm= 1.15D-07 Max= 1.94D-08 + Root I= 9 Norm= 2.55D-06 Max= 3.55D-07 + Root I= 10 Norm= 5.71D-06 Max= 1.24D-06 + New vectors created: 0 + Final Eigenvalues for Irrep 1: + Root Hartree eV nm + 1 0.307629999061 8.371037991439 148.110888600423 + 2 0.311447309787 8.474912298923 146.295540495151 + 3 0.475640247554 12.942829355692 95.793728044074 + 4 0.482067481215 13.117723278009 94.516544460006 + 5 0.596240479294 16.224528555216 76.417744355437 + 6 0.596240479337 16.224528556402 76.417744349851 + 7 0.603212376629 16.414243529837 75.534512033181 + 8 0.603212376667 16.414243530888 75.534512028344 + 9 0.611235495236 16.632563690014 74.543040900206 + 10 0.614461162520 16.720338560688 74.151720727419 + + ============================================== + + EOM-CCSD transition properties + + ============================================== + + Excitation energies and oscillator strengths: + + ---------------------------------------------- + Excited State 1: Singlet-A 8.3710 eV 148.11 nm f=? + Right Eigenvector + Alpha Singles Amplitudes + I SymI A SymA Value + 1 1 2 1 -0.649353 + Beta Singles Amplitudes + I SymI A SymA Value + 1 1 2 1 -0.649353 + Alpha-Beta Doubles Amplitudes + I SymI J SymJ A SymA B SymB Value + 1 1 1 1 2 1 3 1 0.217512 + 1 1 1 1 2 1 5 1 0.137878 + 1 1 1 1 3 1 2 1 0.217512 + 1 1 1 1 5 1 2 1 0.137878 + + ---------------------------------------------- + Excited State 2: Singlet-A 8.4749 eV 146.30 nm f=? + Right Eigenvector + Alpha Singles Amplitudes + I SymI A SymA Value + 1 1 3 1 -0.204791 + Beta Singles Amplitudes + I SymI A SymA Value + 1 1 3 1 -0.204791 + Alpha-Beta Doubles Amplitudes + I SymI J SymJ A SymA B SymB Value + 1 1 1 1 2 1 2 1 0.934106 + + ---------------------------------------------- + Excited State 3: Singlet-A 12.9428 eV 95.79 nm f=? + Right Eigenvector + Alpha Singles Amplitudes + I SymI A SymA Value + 1 1 4 1 -0.529375 + Beta Singles Amplitudes + I SymI A SymA Value + 1 1 4 1 -0.529375 + Alpha-Beta Doubles Amplitudes + I SymI J SymJ A SymA B SymB Value + 1 1 1 1 2 1 3 1 0.438187 + 1 1 1 1 2 1 5 1 -0.111628 + 1 1 1 1 3 1 2 1 0.438187 + 1 1 1 1 5 1 2 1 -0.111628 + + ---------------------------------------------- + Excited State 4: Singlet-A 13.1177 eV 94.52 nm f=? + Right Eigenvector + Alpha Singles Amplitudes + I SymI A SymA Value + 1 1 3 1 0.491217 + Beta Singles Amplitudes + I SymI A SymA Value + 1 1 3 1 0.491217 + Alpha-Beta Doubles Amplitudes + I SymI J SymJ A SymA B SymB Value + 1 1 1 1 2 1 2 1 0.254909 + 1 1 1 1 2 1 4 1 -0.441114 + 1 1 1 1 4 1 2 1 -0.441114 + 1 1 1 1 4 1 4 1 -0.179996 + + ---------------------------------------------- + Excited State 5: Singlet-A 16.2245 eV 76.42 nm f=? + Right Eigenvector + Alpha Singles Amplitudes + I SymI A SymA Value + 1 1 8 1 0.460724 + 1 1 9 1 0.148516 + Beta Singles Amplitudes + I SymI A SymA Value + 1 1 8 1 0.460724 + 1 1 9 1 0.148516 + Alpha-Beta Doubles Amplitudes + I SymI J SymJ A SymA B SymB Value + 1 1 1 1 2 1 6 1 -0.429502 + 1 1 1 1 2 1 7 1 -0.267741 + 1 1 1 1 6 1 2 1 -0.429502 + 1 1 1 1 7 1 2 1 -0.267741 + + ---------------------------------------------- + Excited State 6: Singlet-A 16.2245 eV 76.42 nm f=? + Right Eigenvector + Alpha Singles Amplitudes + I SymI A SymA Value + 1 1 9 1 0.482093 + Beta Singles Amplitudes + I SymI A SymA Value + 1 1 9 1 0.482093 + Alpha-Beta Doubles Amplitudes + I SymI J SymJ A SymA B SymB Value + 1 1 1 1 2 1 6 1 0.166876 + 1 1 1 1 2 1 7 1 -0.477818 + 1 1 1 1 6 1 2 1 0.166876 + 1 1 1 1 7 1 2 1 -0.477818 + + ---------------------------------------------- + Excited State 7: Singlet-A 16.4142 eV 75.53 nm f=? + Right Eigenvector + Alpha Singles Amplitudes + I SymI A SymA Value + 1 1 6 1 -0.301038 + 1 1 7 1 0.465614 + Beta Singles Amplitudes + I SymI A SymA Value + 1 1 6 1 -0.301038 + 1 1 7 1 0.465614 + Alpha-Beta Doubles Amplitudes + I SymI J SymJ A SymA B SymB Value + 1 1 1 1 2 1 8 1 0.138428 + 1 1 1 1 2 1 9 1 -0.406332 + 1 1 1 1 8 1 2 1 0.138428 + 1 1 1 1 9 1 2 1 -0.406332 + + ---------------------------------------------- + Excited State 8: Singlet-A 16.4142 eV 75.53 nm f=? + Right Eigenvector + Alpha Singles Amplitudes + I SymI A SymA Value + 1 1 6 1 0.487720 + 1 1 7 1 0.263723 + Beta Singles Amplitudes + I SymI A SymA Value + 1 1 6 1 0.487720 + 1 1 7 1 0.263723 + Alpha-Beta Doubles Amplitudes + I SymI J SymJ A SymA B SymB Value + 1 1 1 1 2 1 8 1 -0.415909 + 1 1 1 1 2 1 9 1 -0.106245 + 1 1 1 1 8 1 2 1 -0.415909 + 1 1 1 1 9 1 2 1 -0.106245 + + ---------------------------------------------- + Excited State 9: Singlet-A 16.6326 eV 74.54 nm f=? + Right Eigenvector + Alpha Singles Amplitudes + I SymI A SymA Value + 1 1 3 1 0.116027 + 1 1 5 1 0.611398 + Beta Singles Amplitudes + I SymI A SymA Value + 1 1 3 1 0.116027 + 1 1 5 1 0.611398 + Alpha-Beta Doubles Amplitudes + I SymI J SymJ A SymA B SymB Value + 1 1 1 1 2 1 2 1 0.220090 + 1 1 1 1 2 1 10 1 -0.278216 + 1 1 1 1 10 1 2 1 -0.278216 + + ---------------------------------------------- + Excited State 10: Singlet-A 16.7203 eV 74.15 nm f=? + Right Eigenvector + Alpha Singles Amplitudes + I SymI A SymA Value + 1 1 2 1 -0.129711 + 1 1 10 1 0.320560 + Beta Singles Amplitudes + I SymI A SymA Value + 1 1 2 1 -0.129711 + 1 1 10 1 0.320560 + Alpha-Beta Doubles Amplitudes + I SymI J SymJ A SymA B SymB Value + 1 1 1 1 2 1 3 1 -0.138657 + 1 1 1 1 2 1 5 1 -0.588678 + 1 1 1 1 3 1 2 1 -0.138657 + 1 1 1 1 5 1 2 1 -0.588678 + Total Energy, E(EOM-CCSD) = -0.387347128414 + SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=2 NState= 10 LETran= 350. + Discarding MO integrals. + Leave Link 913 at Fri Dec 4 13:05:44 2020, MaxMem= 33554432 cpu: 7.5 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l108.exe) + Variable Step Value + -------- ---- ----------- + 1 48 5.480206 + Leave Link 108 at Fri Dec 4 13:05:45 2020, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe) + --------------------------------------------------------------------------------------------------- + Z-MATRIX (ANGSTROMS AND DEGREES) + CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J + --------------------------------------------------------------------------------------------------- + 1 1 H + 2 2 H 1 2.900000( 1) + --------------------------------------------------------------------------------------------------- + Z-Matrix orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 0.000000 0.000000 2.900000 + --------------------------------------------------------------------- + Symmetry turned off by external request. + Stoichiometry H2 + Framework group D*H[C*(H.H)] + Deg. of freedom 1 + Full point group D*H NOp 8 + Rotational constants (GHZ): 0.0000000 119.2521047 119.2521047 + Leave Link 202 at Fri Dec 4 13:05:45 2020, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) + Standard basis: CC-pVQZ (6D, 10F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + 70 basis functions, 74 primitive gaussians, 70 cartesian basis functions + 1 alpha electrons 1 beta electrons + nuclear repulsion energy 0.1824748995 Hartrees. + IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 + IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 + NAtoms= 2 NActive= 2 NUniq= 2 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 1 integral format. + Two-electron integral symmetry is turned off. + Leave Link 301 at Fri Dec 4 13:05:45 2020, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + NBasis= 70 RedAO= T EigKep= 1.76D-03 NBF= 70 + NBsUse= 70 1.00D-06 EigRej= -1.00D+00 NBFU= 70 + Leave Link 302 at Fri Dec 4 13:05:46 2020, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l308.exe) + Leave Link 308 at Fri Dec 4 13:05:46 2020, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Fri Dec 4 13:05:46 2020, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) + Initial guess from the checkpoint file: "./Gau-33080.chk" + B after Tr= 0.000000 0.000000 0.047243 + Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. + Guess basis will be translated and rotated to current coordinates. + JPrj=2 DoOrth=T DoCkMO=T. + Generating alternative initial guess. + ExpMin= 8.99D-02 ExpMax= 8.26D+01 ExpMxC= 8.26D+01 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 + Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Harris En=-0.954769342702031 + Leave Link 401 at Fri Dec 4 13:05:47 2020, MaxMem= 33554432 cpu: 0.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe) + Closed shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + Two-electron integral symmetry not used. + Keep R1 ints in memory in canonical form, NReq=5071600. + IVT= 34094 IEndB= 34094 NGot= 33554432 MDV= 30431484 + LenX= 30431484 LenY= 30426143 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 2485 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + + Cycle 1 Pass 1 IDiag 1: + E=-0.839921154224247 + DIIS: error= 4.20D-04 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin=-0.839921154224247 IErMin= 1 ErrMin= 4.20D-04 + ErrMax= 4.20D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.59D-06 BMatP= 1.59D-06 + IDIUse=3 WtCom= 9.96D-01 WtEn= 4.20D-03 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 1.292 Goal= None Shift= 0.000 + RMSDP=4.82D-05 MaxDP=1.11D-03 OVMax= 1.50D-03 + + Cycle 2 Pass 1 IDiag 1: + E=-0.839925035752307 Delta-E= -0.000003881528 Rises=F Damp=F + DIIS: error= 5.77D-05 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin=-0.839925035752307 IErMin= 2 ErrMin= 5.77D-05 + ErrMax= 5.77D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.13D-08 BMatP= 1.59D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.171D+00 0.117D+01 + Coeff: -0.171D+00 0.117D+01 + Gap= 0.218 Goal= None Shift= 0.000 + RMSDP=1.48D-05 MaxDP=3.32D-04 DE=-3.88D-06 OVMax= 3.98D-04 + + Cycle 3 Pass 1 IDiag 1: + E=-0.839925226403720 Delta-E= -0.000000190651 Rises=F Damp=F + DIIS: error= 6.57D-06 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin=-0.839925226403720 IErMin= 3 ErrMin= 6.57D-06 + ErrMax= 6.57D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.96D-10 BMatP= 5.13D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.258D-01-0.233D+00 0.121D+01 + Coeff: 0.258D-01-0.233D+00 0.121D+01 + Gap= 0.218 Goal= None Shift= 0.000 + RMSDP=2.31D-06 MaxDP=4.65D-05 DE=-1.91D-07 OVMax= 4.90D-05 + + Cycle 4 Pass 1 IDiag 1: + E=-0.839925228891442 Delta-E= -0.000000002488 Rises=F Damp=F + DIIS: error= 3.48D-07 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin=-0.839925228891442 IErMin= 4 ErrMin= 3.48D-07 + ErrMax= 3.48D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.19D-12 BMatP= 6.96D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.248D-02 0.249D-01-0.161D+00 0.114D+01 + Coeff: -0.248D-02 0.249D-01-0.161D+00 0.114D+01 + Gap= 0.218 Goal= None Shift= 0.000 + RMSDP=1.22D-07 MaxDP=2.45D-06 DE=-2.49D-09 OVMax= 2.06D-06 + + Cycle 5 Pass 1 IDiag 1: + E=-0.839925228897090 Delta-E= -0.000000000006 Rises=F Damp=F + DIIS: error= 2.85D-08 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin=-0.839925228897090 IErMin= 5 ErrMin= 2.85D-08 + ErrMax= 2.85D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.29D-15 BMatP= 2.19D-12 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.315D-03-0.326D-02 0.216D-01-0.178D+00 0.116D+01 + Coeff: 0.315D-03-0.326D-02 0.216D-01-0.178D+00 0.116D+01 + Gap= 0.218 Goal= None Shift= 0.000 + RMSDP=6.59D-09 MaxDP=8.90D-08 DE=-5.65D-12 OVMax= 1.43D-07 + + SCF Done: E(RHF) = -0.839925228897 A.U. after 5 cycles + NFock= 5 Conv=0.66D-08 -V/T= 2.2754 + KE= 6.585478523654D-01 PE=-2.033406347051D+00 EE= 3.524583662745D-01 + Leave Link 502 at Fri Dec 4 13:05:48 2020, MaxMem= 33554432 cpu: 0.3 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) + Range of M.O.s used for correlation: 1 70 + NBasis= 70 NAE= 1 NBE= 1 NFC= 0 NFV= 0 + NROrb= 70 NOA= 1 NOB= 1 NVA= 69 NVB= 69 + + **** Warning!!: The largest alpha MO coefficient is 0.12355751D+02 + + Leave Link 801 at Fri Dec 4 13:05:48 2020, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l914.exe) + RHF ground state + Change in basis so generating new CIS guesses. + MDV= 33554432 DFT=F DoStab=F Mixed=F DoRPA=F DoScal=F NonHer=F + Keep R1, R2, and R3 ints in memory in canonical form, NReq=11207707. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 2485 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Making orbital integer symmetry assigments: + 40 initial guesses have been made. + Convergence on wavefunction: 0.001000000000000 + Davidson Disk Diagonalization: ConvIn= 1.00D-03 SkipCon=T Conv= 1.00D-03. + Max sub-space: 200 roots to seek: 40 dimension of matrix: 138 + Iteration 1 Dimension 40 NMult 0 NNew 40 + CISAX will form 40 AO SS matrices at one time. + NMat= 40 NSing= 40 JSym2X= 0. + Excitation Energies [eV] at current iteration: + Root 1 : 5.408697436066062 + Root 2 : 11.515470968598720 + Root 3 : 12.208615380490980 + Root 4 : 14.274956781143490 + Root 5 : 15.808222466836700 + Root 6 : 15.808222466836740 + Root 7 : 16.797335995865530 + Root 8 : 16.797335995865620 + Root 9 : 20.432311370339300 + Root 10 : 32.449472421361410 + Root 11 : 34.313657518540300 + Root 12 : 49.650397221688840 + Root 13 : 50.153069245033290 + Root 14 : 50.153069245033930 + Root 15 : 51.654828802209270 + Root 16 : 51.654828802209930 + Root 17 : 52.457749757624770 + Root 18 : 56.479751435077160 + Root 19 : 56.479751435077330 + Root 20 : 56.578374387932210 + Root 21 : 56.578381289565860 + Root 22 : 56.590194109074400 + Root 23 : 56.590194109074450 + Root 24 : 56.679430159932110 + Root 25 : 56.784542177468570 + Root 26 : 56.784542177468750 + Root 27 : 61.215733930090520 + Root 28 : 82.468732767235680 + Root 29 : 84.366939507675550 + Root 30 : 119.317667204565400 + Root 31 : 119.317667204566500 + Root 32 : 120.609287470636900 + Root 33 : 120.609287470638300 + Root 34 : 120.680489174666600 + Root 35 : 123.099640939921300 + Root 36 : 162.723097433594600 + Root 37 : 162.723097433595700 + Root 38 : 162.723868864059200 + Root 39 : 162.723868864059500 + Root 40 : 162.731302785730800 + Iteration 2 Dimension 62 NMult 40 NNew 22 + CISAX will form 22 AO SS matrices at one time. + NMat= 22 NSing= 22 JSym2X= 0. + Root 1 has converged. + Root 2 has converged. + Root 3 has converged. + Root 4 has converged. + Root 5 not converged, maximum delta is 0.133658842457494 + Root 6 not converged, maximum delta is 0.133658842457495 + Root 7 not converged, maximum delta is 0.109991513648485 + Root 8 not converged, maximum delta is 0.109991513648486 + Root 9 has converged. + Root 10 has converged. + Excitation Energies [eV] at current iteration: + Root 1 : 5.408660893585657 Change is -0.000036542480405 + Root 2 : 11.515424917878130 Change is -0.000046050720593 + Root 3 : 12.208562216368620 Change is -0.000053164122360 + Root 4 : 14.274941098912840 Change is -0.000015682230651 + Root 5 : 15.808215352191470 Change is -0.000007114645225 + Root 6 : 15.808215352191600 Change is -0.000007114645135 + Root 7 : 16.797327614171570 Change is -0.000008381693965 + Root 8 : 16.797327614171730 Change is -0.000008381693892 + Root 9 : 20.432298476329510 Change is -0.000012894009792 + Root 10 : 32.449358948152120 Change is -0.000113473209287 + Root 11 : 34.313533434458850 Change is -0.000124084081446 + Root 12 : 49.650337624964290 Change is -0.000059596724557 + Root 13 : 50.153006766754470 Change is -0.000062478278815 + Root 14 : 50.153006766754920 Change is -0.000062478279015 + Root 15 : 51.654763265167990 Change is -0.000065537041286 + Root 16 : 51.654763265168360 Change is -0.000065537041570 + Root 17 : 52.457652947795300 Change is -0.000096809829467 + Root 18 : 56.479634315273880 Change is -0.000117119803285 + Root 19 : 56.479634315273980 Change is -0.000117119803346 + Root 20 : 56.578245672509910 Change is -0.000128715422306 + Root 21 : 56.578245677570860 Change is -0.000135611995008 + Root 22 : 56.590056077343820 Change is -0.000138031730576 + Root 23 : 56.590056077343920 Change is -0.000138031730540 + Root 24 : 56.679289628173950 Change is -0.000140531758162 + Root 25 : 56.784413132634680 Change is -0.000129044833886 + Root 26 : 56.784413132634820 Change is -0.000129044833935 + Root 27 : 61.215609352447680 Change is -0.000124577642837 + Root 28 : 82.468086042271140 Change is -0.000646724964528 + Root 29 : 84.366302013793330 Change is -0.000637493882227 + Root 30 : 119.317239134466300 Change is -0.000428070099018 + Root 31 : 119.317239134467500 Change is -0.000428070099042 + Root 32 : 120.608854315058100 Change is -0.000433155578728 + Root 33 : 120.608854315059700 Change is -0.000433155578655 + Root 34 : 120.680067002990800 Change is -0.000422171675800 + Root 35 : 123.099217156470200 Change is -0.000423783451104 + Root 36 : 162.723095987640100 Change is -0.000001445954449 + Root 37 : 162.723095987641200 Change is -0.000001445954570 + Root 38 : 162.723868081161700 Change is -0.000000782897511 + Root 39 : 162.723868081161900 Change is -0.000000782897656 + Root 40 : 162.731302156062600 Change is -0.000000629668284 + Convergence achieved on expansion vectors. + *********************************************************************** + Excited states from singles matrix: + *********************************************************************** + + 1PDM for each excited state written to RWF 633 + Ground to excited state transition densities written to RWF 633 + Ground to excited state transition electric dipole moments (Au): + state X Y Z Dip. S. Osc. + 1 0.0000 0.0000 3.8772 15.0327 1.9920 + 2 0.0000 0.0000 0.0000 0.0000 0.0000 + 3 0.0000 0.0000 0.1649 0.0272 0.0081 + 4 0.0000 0.0000 0.0000 0.0000 0.0000 + 5 0.3407 -1.4725 0.0000 2.2844 0.8847 + 6 1.4725 0.3407 0.0000 2.2844 0.8847 + 7 0.0000 0.0000 0.0000 0.0000 0.0000 + 8 0.0000 0.0000 0.0000 0.0000 0.0000 + 9 0.0000 0.0000 0.7587 0.5756 0.2881 + 10 0.0000 0.0000 0.0000 0.0000 0.0000 + Ground to excited state transition velocity dipole moments (Au): + state X Y Z Dip. S. Osc. + 1 0.0000 0.0000 -0.1639 0.0269 0.0901 + 2 0.0000 0.0000 0.0000 0.0000 0.0000 + 3 0.0000 0.0000 0.1670 0.0279 0.0414 + 4 0.0000 0.0000 0.0000 0.0000 0.0000 + 5 -0.1309 0.5656 0.0000 0.3370 0.3867 + 6 -0.5656 -0.1309 0.0000 0.3370 0.3867 + 7 0.0000 0.0000 0.0000 0.0000 0.0000 + 8 0.0000 0.0000 0.0000 0.0000 0.0000 + 9 0.0000 0.0000 -0.4509 0.2033 0.1805 + 10 0.0000 0.0000 0.0000 0.0000 0.0000 + Ground to excited state transition magnetic dipole moments (Au): + state X Y Z + 1 0.0000 0.0000 0.0000 + 2 0.0000 0.0000 0.0000 + 3 0.0000 0.0000 0.0000 + 4 0.0000 0.0000 0.0000 + 5 -1.5497 -0.3586 0.0000 + 6 0.3586 -1.5497 0.0000 + 7 -0.0455 1.4418 0.0000 + 8 -1.4418 -0.0455 0.0000 + 9 0.0000 0.0000 0.0000 + 10 0.0000 0.0000 0.0000 + Ground to excited state transition velocity quadrupole moments (Au): + state XX YY ZZ XY XZ YZ + 1 0.0000 0.0000 -0.8981 0.0000 0.0000 0.0000 + 2 -0.8002 -0.8002 -0.0893 0.0000 0.0000 0.0000 + 3 0.0000 0.0000 0.9152 0.0000 0.0000 0.0000 + 4 0.2036 0.2036 2.9547 0.0000 0.0000 0.0000 + 5 0.0000 0.0000 0.0000 0.0000 -0.3586 1.5497 + 6 0.0000 0.0000 0.0000 0.0000 -1.5497 -0.3586 + 7 0.0000 0.0000 0.0000 0.0000 1.7001 0.0537 + 8 0.0000 0.0000 0.0000 0.0000 -0.0537 1.7001 + 9 0.0000 0.0000 -2.4711 0.0000 0.0000 0.0000 + 10 0.0236 0.0236 0.6496 0.0000 0.0000 0.0000 + <0|del|b> * + <0|del|b> * + Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss) + state XX YY ZZ R(velocity) E-M Angle + 1 0.0000 0.0000 0.0000 0.0000 90.00 + 2 0.0000 0.0000 0.0000 0.0000 90.00 + 3 0.0000 0.0000 0.0000 0.0000 90.00 + 4 0.0000 0.0000 0.0000 0.0000 90.00 + 5 0.0000 0.0000 0.0000 0.0000 90.00 + 6 0.0000 0.0000 0.0000 0.0000 90.00 + 7 0.0000 0.0000 0.0000 0.0000 90.00 + 8 0.0000 0.0000 0.0000 0.0000 90.00 + 9 0.0000 0.0000 0.0000 0.0000 90.00 + 10 0.0000 0.0000 0.0000 0.0000 90.00 + 1/2[<0|r|b>* + (<0|rxdel|b>*)*] + Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss) + state XX YY ZZ R(length) + 1 0.0000 0.0000 0.0000 0.0000 + 2 0.0000 0.0000 0.0000 0.0000 + 3 0.0000 0.0000 0.0000 0.0000 + 4 0.0000 0.0000 0.0000 0.0000 + 5 373.3991 -373.4007 0.0000 -0.0005 + 6 -373.4007 373.3991 0.0000 -0.0005 + 7 0.0000 0.0000 0.0000 0.0000 + 8 0.0000 0.0000 0.0000 0.0000 + 9 0.0000 0.0000 0.0000 0.0000 + 10 0.0000 0.0000 0.0000 0.0000 + 1/2[<0|del|b>* + (<0|r|b>*)*] (Au) + state X Y Z Dip. S. Osc.(frdel) + 1 0.0000 0.0000 -0.6354 0.6354 0.4236 + 2 0.0000 0.0000 0.0000 0.0000 0.0000 + 3 0.0000 0.0000 0.0275 -0.0275 -0.0184 + 4 0.0000 0.0000 0.0000 0.0000 0.0000 + 5 -0.0446 -0.8328 0.0000 0.8774 0.5849 + 6 -0.8328 -0.0446 0.0000 0.8774 0.5849 + 7 0.0000 0.0000 0.0000 0.0000 0.0000 + 8 0.0000 0.0000 0.0000 0.0000 0.0000 + 9 0.0000 0.0000 -0.3421 0.3421 0.2281 + 10 0.0000 0.0000 0.0000 0.0000 0.0000 + + Excitation energies and oscillator strengths: + + Excited state symmetry could not be determined. + Excited State 1: Singlet-?Sym 5.4087 eV 229.23 nm f=1.9920 =0.000 + 1 -> 2 0.69692 + 1 -> 4 -0.11569 + + Excited state symmetry could not be determined. + Excited State 2: Singlet-?Sym 11.5154 eV 107.67 nm f=0.0000 =0.000 + 1 -> 3 0.70287 + + Excited state symmetry could not be determined. + Excited State 3: Singlet-?Sym 12.2086 eV 101.56 nm f=0.0081 =0.000 + 1 -> 2 0.11507 + 1 -> 4 0.69710 + + Excited state symmetry could not be determined. + Excited State 4: Singlet-?Sym 14.2749 eV 86.85 nm f=0.0000 =0.000 + 1 -> 5 0.70287 + + Excited state symmetry could not be determined. + Excited State 5: Singlet-?Sym 15.8082 eV 78.43 nm f=0.8847 =0.000 + 1 -> 6 0.49540 + 1 -> 7 -0.50451 + + Excited state symmetry could not be determined. + Excited State 6: Singlet-?Sym 15.8082 eV 78.43 nm f=0.8847 =0.000 + 1 -> 6 0.50451 + 1 -> 7 0.49540 + + Excited state symmetry could not be determined. + Excited State 7: Singlet-?Sym 16.7973 eV 73.81 nm f=0.0000 =0.000 + 1 -> 8 0.65433 + 1 -> 9 -0.26791 + + Excited state symmetry could not be determined. + Excited State 8: Singlet-?Sym 16.7973 eV 73.81 nm f=0.0000 =0.000 + 1 -> 8 0.26791 + 1 -> 9 0.65433 + + Excited state symmetry could not be determined. + Excited State 9: Singlet-?Sym 20.4323 eV 60.68 nm f=0.2881 =0.000 + 1 -> 10 0.70577 + + Excited state symmetry could not be determined. + Excited State 10: Singlet-?Sym 32.4494 eV 38.21 nm f=0.0000 =0.000 + 1 -> 11 0.70687 + This state for optimization and/or second-order correction. + Total Energy, E(CIS) = 0.352566822023 + Copying the excited state density for this state as the 1-particle RhoCI density. + SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 10 LETran= 190. + Leave Link 914 at Fri Dec 4 13:05:53 2020, MaxMem= 33554432 cpu: 0.7 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) + Windowed orbitals will be sorted by symmetry type. + Range of M.O.s used for correlation: 1 70 + NBasis= 70 NAE= 1 NBE= 1 NFC= 0 NFV= 0 + NROrb= 70 NOA= 1 NOB= 1 NVA= 69 NVB= 69 + + **** Warning!!: The largest alpha MO coefficient is 0.12355751D+02 + + Leave Link 801 at Fri Dec 4 13:05:53 2020, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe) + Closed-shell transformation, MDV= 33554432 ITran=4 ISComp=1. + Semi-Direct transformation. + ModeAB= 2 MOrb= 1 LenV= 33276201 + LASXX= 166635 LTotXX= 166635 LenRXX= 166635 + LTotAB= 173881 MaxLAS= 173950 LenRXY= 173950 + NonZer= 333270 LenScr= 917504 LnRSAI= 0 + LnScr1= 0 LExtra= 0 Total= 1258089 + MaxDsk= -1 SrtSym= F ITran= 4 + DoSDTr: NPSUse= 1 + JobTyp=0 Pass 1: I= 1 to 1. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Complete sort for second half transformation. + Second half transformation complete. + Spin components of T(2) and E(2): + alpha-alpha T2 = 0.0000000000D+00 E2= 0.0000000000D+00 + alpha-beta T2 = 0.1689875589D+00 E2= -0.9045094851D-01 + beta-beta T2 = 0.0000000000D+00 E2= 0.0000000000D+00 + ANorm= 0.1081197280D+01 + E2 = -0.9045094851D-01 EUMP2 = -0.93037617740410D+00 + Leave Link 804 at Fri Dec 4 13:05:53 2020, MaxMem= 33554432 cpu: 0.3 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe) + CIDS: MDV= 33554432. + IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0 + Using DD3R+UMP44R for 1st iteration, S=T. + Using DD4RQ for 2nd and later iterations. + Keep R2 and R3 ints in memory in canonical form, NReq=8119048. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 2485 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Coupled Cluster theory with single and double substitutions + =========================================================== + Iterations= 50 Convergence= 0.100D-07 + Iteration Nr. 1 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + MP4(R+Q)= 0.15285085D-01 + Maximum subspace dimension= 5 + Norm of the A-vectors is 2.2846523D-01 conv= 1.00D-06. + RLE energy= -0.1363550987 + E3= -0.46068236D-01 EUMP3= -0.97644441344D+00 + E4(DQ)= -0.25465126D-01 UMP4(DQ)= -0.10019095394D+01 + E4(SDQ)= -0.33456998D-01 UMP4(SDQ)= -0.10099014112D+01 + VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: + DE(Corr)= -0.12090324 E(Corr)= -0.96082847084 + NORM(A)= 0.12411303D+01 + Iteration Nr. 2 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Norm of the A-vectors is 1.0019586D-01 conv= 1.00D-06. + RLE energy= -0.1767011717 + DE(Corr)= -0.15554478 E(CORR)= -0.99547000848 Delta=-3.46D-02 + NORM(A)= 0.13935923D+01 + Iteration Nr. 3 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Norm of the A-vectors is 7.5384574D-02 conv= 1.00D-06. + RLE energy= -0.1526693380 + DE(Corr)= -0.16332043 E(CORR)= -1.0032456565 Delta=-7.78D-03 + NORM(A)= 0.12965457D+01 + Iteration Nr. 4 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Norm of the A-vectors is 3.7552379D-02 conv= 1.00D-06. + RLE energy= -0.1645908987 + DE(Corr)= -0.15928655 E(CORR)= -0.99921177720 Delta= 4.03D-03 + NORM(A)= 0.13446084D+01 + Iteration Nr. 5 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Norm of the A-vectors is 1.3557561D-02 conv= 1.00D-06. + RLE energy= -0.1615825087 + DE(Corr)= -0.16238368 E(CORR)= -1.0023089099 Delta=-3.10D-03 + NORM(A)= 0.13317575D+01 + Iteration Nr. 6 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Norm of the A-vectors is 1.7945570D-04 conv= 1.00D-06. + RLE energy= -0.1616197163 + DE(Corr)= -0.16158634 E(CORR)= -1.0015115665 Delta= 7.97D-04 + NORM(A)= 0.13319418D+01 + Iteration Nr. 7 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Norm of the A-vectors is 3.3768131D-05 conv= 1.00D-06. + RLE energy= -0.1616075346 + DE(Corr)= -0.16161627 E(CORR)= -1.0015414957 Delta=-2.99D-05 + NORM(A)= 0.13318905D+01 + Iteration Nr. 8 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Norm of the A-vectors is 3.8840670D-05 conv= 1.00D-06. + RLE energy= -0.1616181672 + DE(Corr)= -0.16161422 E(CORR)= -1.0015394450 Delta= 2.05D-06 + NORM(A)= 0.13319336D+01 + Iteration Nr. 9 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Norm of the A-vectors is 9.4330852D-06 conv= 1.00D-06. + RLE energy= -0.1616156157 + DE(Corr)= -0.16161652 E(CORR)= -1.0015417478 Delta=-2.30D-06 + NORM(A)= 0.13319233D+01 + Iteration Nr. 10 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Norm of the A-vectors is 2.2719074D-06 conv= 1.00D-06. + RLE energy= -0.1616161524 + DE(Corr)= -0.16161602 E(CORR)= -1.0015412478 Delta= 5.00D-07 + NORM(A)= 0.13319255D+01 + Iteration Nr. 11 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Norm of the A-vectors is 1.7374564D-07 conv= 1.00D-06. + RLE energy= -0.1616161292 + DE(Corr)= -0.16161613 E(CORR)= -1.0015413557 Delta=-1.08D-07 + NORM(A)= 0.13319253D+01 + Iteration Nr. 12 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Norm of the A-vectors is 5.9040280D-08 conv= 1.00D-06. + RLE energy= -0.1616161188 + DE(Corr)= -0.16161612 E(CORR)= -1.0015413490 Delta= 6.74D-09 + NORM(A)= 0.13319253D+01 + CI/CC converged in 12 iterations to DelEn= 6.74D-09 Conv= 1.00D-08 ErrA1= 5.90D-08 Conv= 1.00D-06 + Dominant configurations: + *********************** + Spin Case I J A B Value + AA 1 3 0.141292D+00 + ABAB 1 1 2 2 -0.823727D+00 + ABAB 1 1 2 4 -0.147203D+00 + ABAB 1 1 4 2 -0.147203D+00 + Largest amplitude= 8.24D-01 + + Z-AMPLITUDE ITERATIONS + + + ====================================== + + EOM-CCSD + + ====================================== + + Processing Closed Shell Singlets + + ***************************************************** + Starting Irrep 1 + Dimension of the space: + Singles AA= 69, Singles BB= 69, Doubles AA= 0, + Doubles AB= 4761, Doubles BB= 0, Total= 4830 + EnOnly = T DoTwo = F, DoSame = F, DoRgt = T, DoLft = F, DoTrip = F, + MSek = 10, InMSek = 10, MConv = 10, MaxMI = 200, Conv = 1.00D-05 + + Right Eigenvector. + + Vector Nr. 1 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 2 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 3 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 4 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 5 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 6 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 7 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 8 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 9 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 10 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 10, NOld= 0, NNew= 10 + Right eigenvalues (eV) at iteration 1 + Root 1 = 10.010185229144 + Root 2 = 15.617400558640 + Root 3 = 16.746386928043 + Root 4 = 18.428935215948 + Root 5 = 20.018738855829 + Root 6 = 20.018738855829 + Root 7 = 21.053948048366 + Root 8 = 21.053948048366 + Root 9 = 24.744179271143 + Root 10 = 36.885994290043 + Right complex eigenvalues found among the MSek states: 2 + Norms of the Right Residuals + Root I= 1 Norm= 4.31D-01 Max= 7.44D-02 + Root I= 2 Norm= 4.57D-01 Max= 1.79D-01 + Root I= 3 Norm= 4.77D-01 Max= 1.37D-01 + Root I= 4 Norm= 3.27D-01 Max= 1.43D-01 + Root I= 5 Norm= 3.76D-01 Max= 1.31D-01 + Root I= 6 Norm= 3.76D-01 Max= 1.70D-01 + Root I= 7 Norm= 3.68D-01 Max= 1.23D-01 + Root I= 8 Norm= 3.70D-01 Max= 1.29D-01 + Root I= 9 Norm= 3.99D-01 Max= 1.55D-01 + Root I= 10 Norm= 5.61D-01 Max= 1.92D-01 + Root I= 11 Norm= 8.81D-01 Max= 7.90D-01 + Root I= 12 Norm= 8.81D-01 Max= 6.19D-01 + New vectors created: 12 + + Right Eigenvector. + + Vector Nr. 11 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 12 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 13 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 14 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 15 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 16 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 17 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 18 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 19 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 20 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 21 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 22 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 22, NOld= 10, NNew= 12 + Right eigenvalues (eV) at iteration 2 + Root 1 = 8.525727483229 + Root 2 = 10.827651906124 + Root 3 = 13.311798802308 + Root 4 = 14.454579633804 + Root 5 = 16.664276943589 + Root 6 = 16.664276943589 + Root 7 = 16.707269723157 + Root 8 = 16.707269723157 + Root 9 = 16.982412832100 + Root 10 = 17.194447124129 + Right complex eigenvalues found among the MSek states: 2 + Norms of the Right Residuals + Root I= 1 Norm= 1.59D-01 Max= 4.21D-02 + Root I= 2 Norm= 3.09D-01 Max= 7.78D-02 + Root I= 3 Norm= 2.07D-01 Max= 6.60D-02 + Root I= 4 Norm= 3.36D-01 Max= 8.61D-02 + Root I= 5 Norm= 1.05D-01 Max= 5.68D-02 + Root I= 6 Norm= 1.05D-01 Max= 5.04D-02 + Root I= 7 Norm= 2.31D-01 Max= 4.90D-02 + Root I= 8 Norm= 2.32D-01 Max= 5.05D-02 + Root I= 9 Norm= 1.55D-01 Max= 3.14D-02 + Root I= 10 Norm= 2.52D-01 Max= 5.28D-02 + Root I= 11 Norm= 6.72D-01 Max= 4.01D-01 + Root I= 12 Norm= 6.72D-01 Max= 4.53D-01 + New vectors created: 12 + + Right Eigenvector. + + Vector Nr. 23 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 24 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 25 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 26 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 27 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 28 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 29 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 30 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 31 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 32 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 33 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 34 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 34, NOld= 22, NNew= 12 + Right eigenvalues (eV) at iteration 3 + Root 1 = 8.427850645380 + Root 2 = 8.796053260951 + Root 3 = 12.967014105958 + Root 4 = 13.315349132066 + Root 5 = 16.264741473764 + Root 6 = 16.264741473764 + Root 7 = 16.439119300421 + Root 8 = 16.439119300421 + Root 9 = 16.626801670980 + Root 10 = 16.639552802327 + Right complex eigenvalues found among the MSek states: 2 + Norms of the Right Residuals + Root I= 1 Norm= 2.98D-02 Max= 6.90D-03 + Root I= 2 Norm= 1.57D-01 Max= 2.59D-02 + Root I= 3 Norm= 4.67D-02 Max= 1.04D-02 + Root I= 4 Norm= 1.20D-01 Max= 2.25D-02 + Root I= 5 Norm= 4.81D-02 Max= 8.46D-03 + Root I= 6 Norm= 4.97D-02 Max= 7.79D-03 + Root I= 7 Norm= 3.03D-02 Max= 1.00D-02 + Root I= 8 Norm= 3.03D-02 Max= 9.31D-03 + Root I= 9 Norm= 9.50D-02 Max= 1.48D-02 + Root I= 10 Norm= 3.78D-02 Max= 6.68D-03 + Root I= 11 Norm= 7.27D-01 Max= 3.68D-01 + Root I= 12 Norm= 7.27D-01 Max= 4.78D-01 + New vectors created: 12 + + Right Eigenvector. + + Vector Nr. 35 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 36 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 37 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 38 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 39 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 40 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 41 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 42 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 43 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 44 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 45 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 46 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 46, NOld= 34, NNew= 12 + Right eigenvalues (eV) at iteration 4 + Root 1 = 8.426826545097 + Root 2 = 8.527029683029 + Root 3 = 12.957183964816 + Root 4 = 13.138659097900 + Root 5 = 16.236418937808 + Root 6 = 16.236418937808 + Root 7 = 16.418747505107 + Root 8 = 16.418747505107 + Root 9 = 16.574381001919 + Root 10 = 16.619825396813 + Right complex eigenvalues found among the MSek states: 2 + Norms of the Right Residuals + Root I= 1 Norm= 3.92D-03 Max= 9.76D-04 + Root I= 2 Norm= 2.39D-02 Max= 3.75D-03 + Root I= 3 Norm= 7.03D-03 Max= 1.65D-03 + Root I= 4 Norm= 2.83D-02 Max= 5.83D-03 + Root I= 5 Norm= 1.44D-02 Max= 3.04D-03 + Root I= 6 Norm= 1.44D-02 Max= 3.05D-03 + Root I= 7 Norm= 6.25D-03 Max= 1.57D-03 + Root I= 8 Norm= 6.25D-03 Max= 1.47D-03 + Root I= 9 Norm= 1.68D-02 Max= 2.93D-03 + Root I= 10 Norm= 9.00D-03 Max= 1.84D-03 + Root I= 11 Norm= 6.37D-01 Max= 4.12D-01 + Root I= 12 Norm= 6.37D-01 Max= 3.70D-01 + New vectors created: 12 + + Right Eigenvector. + + Vector Nr. 47 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 48 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 49 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 50 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 51 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 52 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 53 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 54 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 55 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 56 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 57 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 58 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 58, NOld= 46, NNew= 12 + Right eigenvalues (eV) at iteration 5 + Root 1 = 8.426888652413 + Root 2 = 8.517412243760 + Root 3 = 12.953774888333 + Root 4 = 13.115672586401 + Root 5 = 16.222754882883 + Root 6 = 16.222754882883 + Root 7 = 16.415388826479 + Root 8 = 16.415388826479 + Root 9 = 16.569808960551 + Root 10 = 16.613955615622 + Right complex eigenvalues found among the MSek states: 2 + Norms of the Right Residuals + Root I= 1 Norm= 5.46D-04 Max= 7.71D-05 + Root I= 2 Norm= 2.53D-03 Max= 3.93D-04 + Root I= 3 Norm= 1.19D-03 Max= 2.66D-04 + Root I= 4 Norm= 4.90D-03 Max= 9.99D-04 + Root I= 5 Norm= 2.89D-03 Max= 4.68D-04 + Root I= 6 Norm= 2.89D-03 Max= 4.21D-04 + Root I= 7 Norm= 1.03D-03 Max= 2.69D-04 + Root I= 8 Norm= 1.03D-03 Max= 2.66D-04 + Root I= 9 Norm= 2.33D-03 Max= 5.39D-04 + Root I= 10 Norm= 2.14D-03 Max= 3.00D-04 + Root I= 11 Norm= 6.23D-01 Max= 3.53D-01 + Root I= 12 Norm= 6.23D-01 Max= 3.66D-01 + New vectors created: 12 + + Right Eigenvector. + + Vector Nr. 59 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 60 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 61 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 62 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 63 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 64 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 65 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 66 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 67 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 68 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 69 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 70 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 70, NOld= 58, NNew= 12 + Right eigenvalues (eV) at iteration 6 + Root 1 = 8.426887263472 + Root 2 = 8.517293093953 + Root 3 = 12.953245251882 + Root 4 = 13.114843743352 + Root 5 = 16.222070802493 + Root 6 = 16.222070802502 + Root 7 = 16.415252870699 + Root 8 = 16.415252870699 + Root 9 = 16.569115447415 + Root 10 = 16.613718804595 + Right complex eigenvalues found among the MSek states: 2 + Norms of the Right Residuals + Root I= 1 Norm= 6.34D-05 Max= 1.07D-05 + Root I= 2 Norm= 3.67D-04 Max= 6.74D-05 + Root I= 3 Norm= 1.86D-04 Max= 2.64D-05 + Root I= 4 Norm= 8.81D-04 Max= 1.60D-04 + Root I= 5 Norm= 4.04D-04 Max= 5.79D-05 + Root I= 6 Norm= 4.05D-04 Max= 6.47D-05 + Root I= 7 Norm= 1.21D-04 Max= 2.22D-05 + Root I= 8 Norm= 1.21D-04 Max= 1.86D-05 + Root I= 9 Norm= 4.47D-04 Max= 1.12D-04 + Root I= 10 Norm= 3.35D-04 Max= 5.32D-05 + Root I= 11 Norm= 6.69D-01 Max= 3.67D-01 + Root I= 12 Norm= 6.69D-01 Max= 4.40D-01 + New vectors created: 12 + + Right Eigenvector. + + Vector Nr. 71 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 72 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 73 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 74 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 75 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 76 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 77 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 78 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 79 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 80 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 81 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 82 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 82, NOld= 70, NNew= 12 + Right eigenvalues (eV) at iteration 7 + Root 1 = 8.426887472903 + Root 2 = 8.517280701661 + Root 3 = 12.953205948198 + Root 4 = 13.114740961564 + Root 5 = 16.222019121743 + Root 6 = 16.222019121743 + Root 7 = 16.415296028443 + Root 8 = 16.415296028443 + Root 9 = 16.568968821282 + Root 10 = 16.613733048935 + Right complex eigenvalues found among the MSek states: 2 + Norms of the Right Residuals + Root I= 1 Norm= 6.13D-06 Max= 1.06D-06 + Root I= 2 Norm= 4.13D-05 Max= 9.07D-06 + Root I= 3 Norm= 1.99D-05 Max= 3.59D-06 + Root I= 4 Norm= 1.07D-04 Max= 2.24D-05 + Root I= 5 Norm= 5.25D-05 Max= 6.90D-06 + Root I= 6 Norm= 5.37D-05 Max= 7.78D-06 + Root I= 7 Norm= 1.59D-05 Max= 3.05D-06 + Root I= 8 Norm= 1.59D-05 Max= 3.03D-06 + Root I= 9 Norm= 1.18D-04 Max= 2.26D-05 + Root I= 10 Norm= 3.98D-05 Max= 6.62D-06 + Root I= 11 Norm= 6.29D-01 Max= 3.83D-01 + Root I= 12 Norm= 6.29D-01 Max= 4.07D-01 + New vectors created: 11 + + Right Eigenvector. + + Vector Nr. 83 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 84 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 85 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 86 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 87 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 88 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 89 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 90 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 91 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 92 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 93 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 93, NOld= 82, NNew= 11 + Right eigenvalues (eV) at iteration 8 + Root 1 = 8.426887439359 + Root 2 = 8.517280123966 + Root 3 = 12.953205553707 + Root 4 = 13.114740799865 + Root 5 = 16.222013688086 + Root 6 = 16.222013688086 + Root 7 = 16.415295819785 + Root 8 = 16.415295819785 + Root 9 = 16.568961571421 + Root 10 = 16.613730687173 + Norms of the Right Residuals + Root I= 1 Norm= 4.12D-06 Max= 9.48D-07 + Root I= 2 Norm= 4.67D-06 Max= 7.60D-07 + Root I= 3 Norm= 2.26D-06 Max= 4.85D-07 + Root I= 4 Norm= 1.35D-05 Max= 2.31D-06 + Root I= 5 Norm= 6.48D-06 Max= 9.38D-07 + Root I= 6 Norm= 7.41D-06 Max= 1.20D-06 + Root I= 7 Norm= 2.42D-06 Max= 4.39D-07 + Root I= 8 Norm= 2.42D-06 Max= 5.56D-07 + Root I= 9 Norm= 1.87D-05 Max= 2.78D-06 + Root I= 10 Norm= 5.22D-06 Max= 1.18D-06 + New vectors created: 6 + + Right Eigenvector. + + Vector Nr. 94 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 95 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 96 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 97 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 98 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 99 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 99, NOld= 93, NNew= 6 + Right eigenvalues (eV) at iteration 9 + Root 1 = 8.426887439359 + Root 2 = 8.517280500196 + Root 3 = 12.953205553707 + Root 4 = 13.114741829579 + Root 5 = 16.222013450187 + Root 6 = 16.222013450498 + Root 7 = 16.415295487673 + Root 8 = 16.415295488517 + Root 9 = 16.568964295893 + Root 10 = 16.613730687173 + Norms of the Right Residuals + Root I= 1 Norm= 4.12D-06 Max= 9.48D-07 + Root I= 2 Norm= 1.79D-06 Max= 2.97D-07 + Root I= 3 Norm= 2.26D-06 Max= 4.85D-07 + Root I= 4 Norm= 1.67D-06 Max= 2.20D-07 + Root I= 5 Norm= 8.80D-07 Max= 1.50D-07 + Root I= 6 Norm= 8.67D-07 Max= 1.34D-07 + Root I= 7 Norm= 3.62D-07 Max= 5.59D-08 + Root I= 8 Norm= 3.97D-07 Max= 5.72D-08 + Root I= 9 Norm= 2.21D-06 Max= 3.49D-07 + Root I= 10 Norm= 5.22D-06 Max= 1.18D-06 + New vectors created: 5 + + Right Eigenvector. + + Vector Nr. 100 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 101 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 102 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 103 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 104 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 104, NOld= 99, NNew= 5 + Right eigenvalues (eV) at iteration 10 + Root 1 = 8.426887439359 + Root 2 = 8.517280501487 + Root 3 = 12.953205553707 + Root 4 = 13.114741858556 + Root 5 = 16.222013458744 + Root 6 = 16.222013460123 + Root 7 = 16.415295481035 + Root 8 = 16.415295481339 + Root 9 = 16.568964430441 + Root 10 = 16.613730687173 + Norms of the Right Residuals + Root I= 1 Norm= 4.12D-06 Max= 9.48D-07 + Root I= 2 Norm= 1.75D-06 Max= 3.16D-07 + Root I= 3 Norm= 2.26D-06 Max= 4.85D-07 + Root I= 4 Norm= 1.17D-06 Max= 1.57D-07 + Root I= 5 Norm= 2.05D-07 Max= 3.40D-08 + Root I= 6 Norm= 2.42D-07 Max= 3.15D-08 + Root I= 7 Norm= 2.10D-07 Max= 3.59D-08 + Root I= 8 Norm= 2.27D-07 Max= 3.63D-08 + Root I= 9 Norm= 3.86D-07 Max= 7.69D-08 + Root I= 10 Norm= 5.22D-06 Max= 1.18D-06 + New vectors created: 4 + + Right Eigenvector. + + Vector Nr. 105 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 106 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 107 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 108 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 108, NOld= 104, NNew= 4 + Right eigenvalues (eV) at iteration 11 + Root 1 = 8.426887439359 + Root 2 = 8.517280501487 + Root 3 = 12.953205553707 + Root 4 = 13.114741858556 + Root 5 = 16.222013478277 + Root 6 = 16.222013480336 + Root 7 = 16.415295475200 + Root 8 = 16.415295479105 + Root 9 = 16.568964430441 + Root 10 = 16.613730687173 + Norms of the Right Residuals + Root I= 1 Norm= 4.12D-06 Max= 9.48D-07 + Root I= 2 Norm= 1.75D-06 Max= 3.16D-07 + Root I= 3 Norm= 2.26D-06 Max= 4.85D-07 + Root I= 4 Norm= 1.17D-06 Max= 1.57D-07 + Root I= 5 Norm= 1.70D-07 Max= 2.60D-08 + Root I= 6 Norm= 1.53D-07 Max= 2.02D-08 + Root I= 7 Norm= 1.22D-07 Max= 1.50D-08 + Root I= 8 Norm= 1.25D-07 Max= 2.08D-08 + Root I= 9 Norm= 3.86D-07 Max= 7.69D-08 + Root I= 10 Norm= 5.22D-06 Max= 1.18D-06 + New vectors created: 3 + + Right Eigenvector. + + Vector Nr. 109 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 110 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 111 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 111, NOld= 108, NNew= 3 + Right eigenvalues (eV) at iteration 12 + Root 1 = 8.426887439359 + Root 2 = 8.517280501487 + Root 3 = 12.953205553707 + Root 4 = 13.114741858556 + Root 5 = 16.222013487194 + Root 6 = 16.222013488813 + Root 7 = 16.415295475028 + Root 8 = 16.415295475660 + Root 9 = 16.568964430441 + Root 10 = 16.613730687173 + Norms of the Right Residuals + Root I= 1 Norm= 4.12D-06 Max= 9.48D-07 + Root I= 2 Norm= 1.75D-06 Max= 3.16D-07 + Root I= 3 Norm= 2.26D-06 Max= 4.85D-07 + Root I= 4 Norm= 1.17D-06 Max= 1.57D-07 + Root I= 5 Norm= 1.72D-07 Max= 2.79D-08 + Root I= 6 Norm= 1.72D-07 Max= 2.82D-08 + Root I= 7 Norm= 1.32D-07 Max= 1.70D-08 + Root I= 8 Norm= 1.29D-07 Max= 2.01D-08 + Root I= 9 Norm= 3.86D-07 Max= 7.69D-08 + Root I= 10 Norm= 5.22D-06 Max= 1.18D-06 + New vectors created: 2 + + Right Eigenvector. + + Vector Nr. 112 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 113 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 113, NOld= 111, NNew= 2 + Right eigenvalues (eV) at iteration 13 + Root 1 = 8.426887439359 + Root 2 = 8.517280501487 + Root 3 = 12.953205553707 + Root 4 = 13.114741858556 + Root 5 = 16.222013489054 + Root 6 = 16.222013489054 + Root 7 = 16.415295475028 + Root 8 = 16.415295475660 + Root 9 = 16.568964430441 + Root 10 = 16.613730687173 + Norms of the Right Residuals + Root I= 1 Norm= 4.12D-06 Max= 9.48D-07 + Root I= 2 Norm= 1.75D-06 Max= 3.16D-07 + Root I= 3 Norm= 2.26D-06 Max= 4.85D-07 + Root I= 4 Norm= 1.17D-06 Max= 1.57D-07 + Root I= 5 Norm= 1.77D-07 Max= 2.55D-08 + Root I= 6 Norm= 1.66D-07 Max= 2.30D-08 + Root I= 7 Norm= 1.32D-07 Max= 1.70D-08 + Root I= 8 Norm= 1.30D-07 Max= 2.01D-08 + Root I= 9 Norm= 3.86D-07 Max= 7.69D-08 + Root I= 10 Norm= 5.22D-06 Max= 1.18D-06 + New vectors created: 2 + + Right Eigenvector. + + Vector Nr. 114 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 115 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 115, NOld= 113, NNew= 2 + Right eigenvalues (eV) at iteration 14 + Root 1 = 8.426887439359 + Root 2 = 8.517280501487 + Root 3 = 12.953205553707 + Root 4 = 13.114741858556 + Root 5 = 16.222013488504 + Root 6 = 16.222013489958 + Root 7 = 16.415295475028 + Root 8 = 16.415295475660 + Root 9 = 16.568964430441 + Root 10 = 16.613730687173 + Norms of the Right Residuals + Root I= 1 Norm= 4.12D-06 Max= 9.48D-07 + Root I= 2 Norm= 1.75D-06 Max= 3.16D-07 + Root I= 3 Norm= 2.26D-06 Max= 4.85D-07 + Root I= 4 Norm= 1.17D-06 Max= 1.57D-07 + Root I= 5 Norm= 1.44D-07 Max= 2.21D-08 + Root I= 6 Norm= 1.52D-07 Max= 2.35D-08 + Root I= 7 Norm= 1.32D-07 Max= 1.70D-08 + Root I= 8 Norm= 1.29D-07 Max= 2.01D-08 + Root I= 9 Norm= 3.86D-07 Max= 7.69D-08 + Root I= 10 Norm= 5.22D-06 Max= 1.18D-06 + New vectors created: 1 + + Right Eigenvector. + + Vector Nr. 116 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 116, NOld= 115, NNew= 1 + Right eigenvalues (eV) at iteration 15 + Root 1 = 8.426887439359 + Root 2 = 8.517280501487 + Root 3 = 12.953205553707 + Root 4 = 13.114741858556 + Root 5 = 16.222013488487 + Root 6 = 16.222013490563 + Root 7 = 16.415295475028 + Root 8 = 16.415295475660 + Root 9 = 16.568964430441 + Root 10 = 16.613730687173 + Norms of the Right Residuals + Root I= 1 Norm= 4.12D-06 Max= 9.48D-07 + Root I= 2 Norm= 1.75D-06 Max= 3.16D-07 + Root I= 3 Norm= 2.26D-06 Max= 4.85D-07 + Root I= 4 Norm= 1.17D-06 Max= 1.57D-07 + Root I= 5 Norm= 1.31D-07 Max= 2.21D-08 + Root I= 6 Norm= 1.37D-07 Max= 2.14D-08 + Root I= 7 Norm= 1.32D-07 Max= 1.70D-08 + Root I= 8 Norm= 1.30D-07 Max= 2.01D-08 + Root I= 9 Norm= 3.86D-07 Max= 7.69D-08 + Root I= 10 Norm= 5.22D-06 Max= 1.18D-06 + New vectors created: 0 + Final Eigenvalues for Irrep 1: + Root Hartree eV nm + 1 0.309682428595 8.426887439359 147.129279267356 + 2 0.313004312649 8.517280501487 145.567810664868 + 3 0.476021565831 12.953205553707 95.716992236346 + 4 0.481957916062 13.114741858556 94.538031231715 + 5 0.596148052288 16.222013488487 76.429592189647 + 6 0.596148052364 16.222013490563 76.429592179865 + 7 0.603251034905 16.415295475028 75.529671537508 + 8 0.603251034928 16.415295475660 75.529671534600 + 9 0.608898265351 16.568964430441 74.829171166673 + 10 0.610543395086 16.613730687173 74.627541445416 + + ============================================== + + EOM-CCSD transition properties + + ============================================== + + Excitation energies and oscillator strengths: + + ---------------------------------------------- + Excited State 1: Singlet-A 8.4269 eV 147.13 nm f=? + Right Eigenvector + Alpha Singles Amplitudes + I SymI A SymA Value + 1 1 2 1 0.647907 + Beta Singles Amplitudes + I SymI A SymA Value + 1 1 2 1 0.647907 + Alpha-Beta Doubles Amplitudes + I SymI J SymJ A SymA B SymB Value + 1 1 1 1 2 1 3 1 -0.226632 + 1 1 1 1 2 1 5 1 -0.130040 + 1 1 1 1 3 1 2 1 -0.226632 + 1 1 1 1 5 1 2 1 -0.130040 + + ---------------------------------------------- + Excited State 2: Singlet-A 8.5173 eV 145.57 nm f=? + Right Eigenvector + Alpha Singles Amplitudes + I SymI A SymA Value + 1 1 3 1 -0.208220 + Beta Singles Amplitudes + I SymI A SymA Value + 1 1 3 1 -0.208220 + Alpha-Beta Doubles Amplitudes + I SymI J SymJ A SymA B SymB Value + 1 1 1 1 2 1 2 1 0.934401 + + ---------------------------------------------- + Excited State 3: Singlet-A 12.9532 eV 95.72 nm f=? + Right Eigenvector + Alpha Singles Amplitudes + I SymI A SymA Value + 1 1 4 1 0.529144 + Beta Singles Amplitudes + I SymI A SymA Value + 1 1 4 1 0.529144 + Alpha-Beta Doubles Amplitudes + I SymI J SymJ A SymA B SymB Value + 1 1 1 1 2 1 3 1 -0.436917 + 1 1 1 1 2 1 5 1 0.116486 + 1 1 1 1 3 1 2 1 -0.436917 + 1 1 1 1 5 1 2 1 0.116486 + + ---------------------------------------------- + Excited State 4: Singlet-A 13.1147 eV 94.54 nm f=? + Right Eigenvector + Alpha Singles Amplitudes + I SymI A SymA Value + 1 1 3 1 -0.486385 + Beta Singles Amplitudes + I SymI A SymA Value + 1 1 3 1 -0.486385 + Alpha-Beta Doubles Amplitudes + I SymI J SymJ A SymA B SymB Value + 1 1 1 1 2 1 2 1 -0.256111 + 1 1 1 1 2 1 4 1 0.445539 + 1 1 1 1 4 1 2 1 0.445539 + 1 1 1 1 4 1 4 1 0.179014 + + ---------------------------------------------- + Excited State 5: Singlet-A 16.2220 eV 76.43 nm f=? + Right Eigenvector + Alpha Singles Amplitudes + I SymI A SymA Value + 1 1 8 1 -0.174373 + 1 1 9 1 -0.453432 + Beta Singles Amplitudes + I SymI A SymA Value + 1 1 8 1 -0.174373 + 1 1 9 1 -0.453432 + Alpha-Beta Doubles Amplitudes + I SymI J SymJ A SymA B SymB Value + 1 1 1 1 2 1 6 1 -0.285774 + 1 1 1 1 2 1 7 1 0.415969 + 1 1 1 1 6 1 2 1 -0.285774 + 1 1 1 1 7 1 2 1 0.415969 + + ---------------------------------------------- + Excited State 6: Singlet-A 16.2220 eV 76.43 nm f=? + Right Eigenvector + Alpha Singles Amplitudes + I SymI A SymA Value + 1 1 8 1 0.456049 + 1 1 9 1 0.167409 + Beta Singles Amplitudes + I SymI A SymA Value + 1 1 8 1 0.456049 + 1 1 9 1 0.167409 + Alpha-Beta Doubles Amplitudes + I SymI J SymJ A SymA B SymB Value + 1 1 1 1 2 1 6 1 -0.124811 + 1 1 1 1 2 1 7 1 -0.488998 + 1 1 1 1 6 1 2 1 -0.124811 + 1 1 1 1 7 1 2 1 -0.488998 + + ---------------------------------------------- + Excited State 7: Singlet-A 16.4153 eV 75.53 nm f=? + Right Eigenvector + Alpha Singles Amplitudes + I SymI A SymA Value + 1 1 6 1 0.295624 + 1 1 7 1 -0.463369 + Beta Singles Amplitudes + I SymI A SymA Value + 1 1 6 1 0.295624 + 1 1 7 1 -0.463369 + Alpha-Beta Doubles Amplitudes + I SymI J SymJ A SymA B SymB Value + 1 1 1 1 2 1 8 1 0.170048 + 1 1 1 1 2 1 9 1 0.400865 + 1 1 1 1 8 1 2 1 0.170048 + 1 1 1 1 9 1 2 1 0.400865 + + ---------------------------------------------- + Excited State 8: Singlet-A 16.4153 eV 75.53 nm f=? + Right Eigenvector + Alpha Singles Amplitudes + I SymI A SymA Value + 1 1 6 1 -0.549523 + Beta Singles Amplitudes + I SymI A SymA Value + 1 1 6 1 -0.549523 + Alpha-Beta Doubles Amplitudes + I SymI J SymJ A SymA B SymB Value + 1 1 1 1 2 1 8 1 0.253832 + 1 1 1 1 2 1 9 1 -0.353806 + 1 1 1 1 8 1 2 1 0.253832 + 1 1 1 1 9 1 2 1 -0.353806 + + ---------------------------------------------- + Excited State 9: Singlet-A 16.5690 eV 74.83 nm f=? + Right Eigenvector + Alpha Singles Amplitudes + I SymI A SymA Value + 1 1 3 1 0.132722 + 1 1 5 1 0.603028 + Beta Singles Amplitudes + I SymI A SymA Value + 1 1 3 1 0.132722 + 1 1 5 1 0.603028 + Alpha-Beta Doubles Amplitudes + I SymI J SymJ A SymA B SymB Value + 1 1 1 1 2 1 2 1 0.218822 + 1 1 1 1 2 1 10 1 -0.285791 + 1 1 1 1 10 1 2 1 -0.285791 + + ---------------------------------------------- + Excited State 10: Singlet-A 16.6137 eV 74.63 nm f=? + Right Eigenvector + Alpha Singles Amplitudes + I SymI A SymA Value + 1 1 2 1 -0.130420 + 1 1 10 1 0.325840 + Beta Singles Amplitudes + I SymI A SymA Value + 1 1 2 1 -0.130420 + 1 1 10 1 0.325840 + Alpha-Beta Doubles Amplitudes + I SymI J SymJ A SymA B SymB Value + 1 1 1 1 2 1 3 1 -0.158479 + 1 1 1 1 2 1 5 1 -0.580903 + 1 1 1 1 3 1 2 1 -0.158479 + 1 1 1 1 5 1 2 1 -0.580903 + Total Energy, E(EOM-CCSD) = -0.390997953919 + SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=2 NState= 10 LETran= 350. + Discarding MO integrals. + Leave Link 913 at Fri Dec 4 13:06:45 2020, MaxMem= 33554432 cpu: 7.6 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l108.exe) + Variable Step Value + -------- ---- ----------- + 1 49 5.574692 + Leave Link 108 at Fri Dec 4 13:06:45 2020, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe) + --------------------------------------------------------------------------------------------------- + Z-MATRIX (ANGSTROMS AND DEGREES) + CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J + --------------------------------------------------------------------------------------------------- + 1 1 H + 2 2 H 1 2.950000( 1) + --------------------------------------------------------------------------------------------------- + Z-Matrix orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 0.000000 0.000000 2.950000 + --------------------------------------------------------------------- + Symmetry turned off by external request. + Stoichiometry H2 + Framework group D*H[C*(H.H)] + Deg. of freedom 1 + Full point group D*H NOp 8 + Rotational constants (GHZ): 0.0000000 115.2439185 115.2439185 + Leave Link 202 at Fri Dec 4 13:06:45 2020, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) + Standard basis: CC-pVQZ (6D, 10F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + 70 basis functions, 74 primitive gaussians, 70 cartesian basis functions + 1 alpha electrons 1 beta electrons + nuclear repulsion energy 0.1793821046 Hartrees. + IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 + IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 + NAtoms= 2 NActive= 2 NUniq= 2 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 1 integral format. + Two-electron integral symmetry is turned off. + Leave Link 301 at Fri Dec 4 13:06:45 2020, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + NBasis= 70 RedAO= T EigKep= 1.77D-03 NBF= 70 + NBsUse= 70 1.00D-06 EigRej= -1.00D+00 NBFU= 70 + Leave Link 302 at Fri Dec 4 13:06:45 2020, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l308.exe) + Leave Link 308 at Fri Dec 4 13:06:45 2020, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Fri Dec 4 13:06:46 2020, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) + Initial guess from the checkpoint file: "./Gau-33080.chk" + B after Tr= 0.000000 0.000000 0.047243 + Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. + Guess basis will be translated and rotated to current coordinates. + JPrj=2 DoOrth=T DoCkMO=T. + Generating alternative initial guess. + ExpMin= 8.99D-02 ExpMax= 8.26D+01 ExpMxC= 8.26D+01 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 + Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Harris En=-0.952957042810103 + Leave Link 401 at Fri Dec 4 13:06:46 2020, MaxMem= 33554432 cpu: 0.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe) + Closed shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + Two-electron integral symmetry not used. + Keep R1 ints in memory in canonical form, NReq=5071600. + IVT= 34094 IEndB= 34094 NGot= 33554432 MDV= 30431484 + LenX= 30431484 LenY= 30426143 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 2485 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + + Cycle 1 Pass 1 IDiag 1: + E=-0.836676519190978 + DIIS: error= 3.88D-04 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin=-0.836676519190978 IErMin= 1 ErrMin= 3.88D-04 + ErrMax= 3.88D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.41D-06 BMatP= 1.41D-06 + IDIUse=3 WtCom= 9.96D-01 WtEn= 3.88D-03 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 1.278 Goal= None Shift= 0.000 + DSYEVD-2 returned Info= 106 IAlg= 4 N= 70 NDim= 70 NE2= 434658 trying DSYEV. + RMSDP=4.70D-05 MaxDP=1.08D-03 OVMax= 1.43D-03 + + Cycle 2 Pass 1 IDiag 1: + E=-0.836680021773554 Delta-E= -0.000003502583 Rises=F Damp=F + DIIS: error= 5.25D-05 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin=-0.836680021773554 IErMin= 2 ErrMin= 5.25D-05 + ErrMax= 5.25D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.59D-08 BMatP= 1.41D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.172D+00 0.117D+01 + Coeff: -0.172D+00 0.117D+01 + Gap= 0.213 Goal= None Shift= 0.000 + RMSDP=1.43D-05 MaxDP=3.22D-04 DE=-3.50D-06 OVMax= 3.79D-04 + + Cycle 3 Pass 1 IDiag 1: + E=-0.836680193701790 Delta-E= -0.000000171928 Rises=F Damp=F + DIIS: error= 6.26D-06 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin=-0.836680193701790 IErMin= 3 ErrMin= 6.26D-06 + ErrMax= 6.26D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.16D-10 BMatP= 4.59D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.255D-01-0.231D+00 0.121D+01 + Coeff: 0.255D-01-0.231D+00 0.121D+01 + Gap= 0.213 Goal= None Shift= 0.000 + RMSDP=2.18D-06 MaxDP=4.41D-05 DE=-1.72D-07 OVMax= 4.60D-05 + + Cycle 4 Pass 1 IDiag 1: + E=-0.836680195888857 Delta-E= -0.000000002187 Rises=F Damp=F + DIIS: error= 3.12D-07 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin=-0.836680195888857 IErMin= 4 ErrMin= 3.12D-07 + ErrMax= 3.12D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.85D-12 BMatP= 6.16D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.246D-02 0.248D-01-0.160D+00 0.114D+01 + Coeff: -0.246D-02 0.248D-01-0.160D+00 0.114D+01 + Gap= 0.213 Goal= None Shift= 0.000 + RMSDP=1.10D-07 MaxDP=2.18D-06 DE=-2.19D-09 OVMax= 1.89D-06 + + Cycle 5 Pass 1 IDiag 1: + E=-0.836680195893653 Delta-E= -0.000000000005 Rises=F Damp=F + DIIS: error= 2.86D-08 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin=-0.836680195893653 IErMin= 5 ErrMin= 2.86D-08 + ErrMax= 2.86D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.23D-15 BMatP= 1.85D-12 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.328D-03-0.339D-02 0.224D-01-0.187D+00 0.117D+01 + Coeff: 0.328D-03-0.339D-02 0.224D-01-0.187D+00 0.117D+01 + Gap= 0.213 Goal= None Shift= 0.000 + RMSDP=6.72D-09 MaxDP=9.31D-08 DE=-4.80D-12 OVMax= 1.45D-07 + + SCF Done: E(RHF) = -0.836680195894 A.U. after 5 cycles + NFock= 5 Conv=0.67D-08 -V/T= 2.2681 + KE= 6.597905152296D-01 PE=-2.026171348160D+00 EE= 3.503185324296D-01 + Leave Link 502 at Fri Dec 4 13:06:47 2020, MaxMem= 33554432 cpu: 0.3 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) + Range of M.O.s used for correlation: 1 70 + NBasis= 70 NAE= 1 NBE= 1 NFC= 0 NFV= 0 + NROrb= 70 NOA= 1 NOB= 1 NVA= 69 NVB= 69 + + **** Warning!!: The largest alpha MO coefficient is 0.12366330D+02 + + Leave Link 801 at Fri Dec 4 13:06:47 2020, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l914.exe) + RHF ground state + Change in basis so generating new CIS guesses. + MDV= 33554432 DFT=F DoStab=F Mixed=F DoRPA=F DoScal=F NonHer=F + Keep R1, R2, and R3 ints in memory in canonical form, NReq=11207707. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 2485 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Making orbital integer symmetry assigments: + 40 initial guesses have been made. + Convergence on wavefunction: 0.001000000000000 + Davidson Disk Diagonalization: ConvIn= 1.00D-03 SkipCon=T Conv= 1.00D-03. + Max sub-space: 200 roots to seek: 40 dimension of matrix: 138 + Iteration 1 Dimension 40 NMult 0 NNew 40 + CISAX will form 40 AO SS matrices at one time. + NMat= 40 NSing= 40 JSym2X= 0. + Excitation Energies [eV] at current iteration: + Root 1 : 5.381268709367490 + Root 2 : 11.452936342806380 + Root 3 : 12.176145140777300 + Root 4 : 14.295319428061330 + Root 5 : 15.828032343894630 + Root 6 : 15.828032343894640 + Root 7 : 16.717490993536640 + Root 8 : 16.717490993536670 + Root 9 : 20.186702518778570 + Root 10 : 32.518415432371260 + Root 11 : 34.209407095842780 + Root 12 : 49.392213205565710 + Root 13 : 50.175588661129700 + Root 14 : 50.175588661130930 + Root 15 : 51.597355298971680 + Root 16 : 51.597355298972050 + Root 17 : 52.731573575739890 + Root 18 : 56.474193110827720 + Root 19 : 56.474193110827910 + Root 20 : 56.554891634029740 + Root 21 : 56.554897862068150 + Root 22 : 56.562262022911360 + Root 23 : 56.562262022911560 + Root 24 : 56.657794590286170 + Root 25 : 56.699834034493400 + Root 26 : 56.699834034493680 + Root 27 : 60.607402617508300 + Root 28 : 82.369037278401270 + Root 29 : 84.326957849845310 + Root 30 : 119.299840703540900 + Root 31 : 119.299840703544700 + Root 32 : 120.184600277055400 + Root 33 : 120.557885613982400 + Root 34 : 120.557885613984300 + Root 35 : 123.322001703675300 + Root 36 : 162.698503201461000 + Root 37 : 162.698503201461100 + Root 38 : 162.699559629784200 + Root 39 : 162.699559629784200 + Root 40 : 162.707377328541500 + Iteration 2 Dimension 62 NMult 40 NNew 22 + CISAX will form 22 AO SS matrices at one time. + NMat= 22 NSing= 22 JSym2X= 0. + Root 1 has converged. + Root 2 has converged. + Root 3 has converged. + Root 4 has converged. + New state 5 was old state 6 + Root 5 not converged, maximum delta is 0.089806778666002 + New state 6 was old state 5 + Root 6 not converged, maximum delta is 0.089806778666002 + Root 7 not converged, maximum delta is 0.283364343633464 + Root 8 not converged, maximum delta is 0.283364343633464 + Root 9 has converged. + Root 10 has converged. + Excitation Energies [eV] at current iteration: + Root 1 : 5.381232445463938 Change is -0.000036263903552 + Root 2 : 11.452889744925920 Change is -0.000046597880461 + Root 3 : 12.176092207829180 Change is -0.000052932948118 + Root 4 : 14.295305176093420 Change is -0.000014251967911 + Root 5 : 15.828025431040140 Change is -0.000006912854499 + Root 6 : 15.828025431040200 Change is -0.000006912854429 + Root 7 : 16.717482707134670 Change is -0.000008286401976 + Root 8 : 16.717482707134740 Change is -0.000008286401937 + Root 9 : 20.186689543402830 Change is -0.000012975375737 + Root 10 : 32.518301801369720 Change is -0.000113631001527 + Root 11 : 34.209283138185270 Change is -0.000123957657519 + Root 12 : 49.392153491562670 Change is -0.000059714003033 + Root 13 : 50.175525961852760 Change is -0.000062699276937 + Root 14 : 50.175525961853770 Change is -0.000062699277161 + Root 15 : 51.597290190139390 Change is -0.000065108832289 + Root 16 : 51.597290190139780 Change is -0.000065108832265 + Root 17 : 52.731477305799370 Change is -0.000096269940528 + Root 18 : 56.474074953803960 Change is -0.000118157023755 + Root 19 : 56.474074953804010 Change is -0.000118157023900 + Root 20 : 56.554762434699220 Change is -0.000129199330525 + Root 21 : 56.554762439229950 Change is -0.000135422838196 + Root 22 : 56.562124342404670 Change is -0.000137680506685 + Root 23 : 56.562124342404860 Change is -0.000137680506697 + Root 24 : 56.657656290746130 Change is -0.000138299540040 + Root 25 : 56.699704485612760 Change is -0.000129548880634 + Root 26 : 56.699704485612870 Change is -0.000129548880803 + Root 27 : 60.607280853888920 Change is -0.000121763619372 + Root 28 : 82.368388621757260 Change is -0.000648656643996 + Root 29 : 84.326317975725960 Change is -0.000639874119353 + Root 30 : 119.299412120725500 Change is -0.000428582815452 + Root 31 : 119.299412120729300 Change is -0.000428582815404 + Root 32 : 120.184177069167600 Change is -0.000423207887752 + Root 33 : 120.557452082081400 Change is -0.000433531901008 + Root 34 : 120.557452082083200 Change is -0.000433531901080 + Root 35 : 123.321577256858400 Change is -0.000424446816892 + Root 36 : 162.698501926359600 Change is -0.000001275101433 + Root 37 : 162.698501926359700 Change is -0.000001275101312 + Root 38 : 162.699558906283000 Change is -0.000000723501211 + Root 39 : 162.699558906283000 Change is -0.000000723501187 + Root 40 : 162.707376752378700 Change is -0.000000576162806 + Convergence achieved on expansion vectors. + *********************************************************************** + Excited states from singles matrix: + *********************************************************************** + + 1PDM for each excited state written to RWF 633 + Ground to excited state transition densities written to RWF 633 + Ground to excited state transition electric dipole moments (Au): + state X Y Z Dip. S. Osc. + 1 0.0000 0.0000 3.9401 15.5241 2.0467 + 2 0.0000 0.0000 0.0000 0.0000 0.0000 + 3 0.0000 0.0000 0.1715 0.0294 0.0088 + 4 0.0000 0.0000 0.0000 0.0000 0.0000 + 5 1.4944 0.2212 0.0000 2.2821 0.8850 + 6 -0.2212 1.4944 0.0000 2.2821 0.8850 + 7 0.0000 0.0000 0.0000 0.0000 0.0000 + 8 0.0000 0.0000 0.0000 0.0000 0.0000 + 9 0.0000 0.0000 0.7850 0.6162 0.3048 + 10 0.0000 0.0000 0.0000 0.0000 0.0000 + Ground to excited state transition velocity dipole moments (Au): + state X Y Z Dip. S. Osc. + 1 0.0000 0.0000 -0.1575 0.0248 0.0837 + 2 0.0000 0.0000 0.0000 0.0000 0.0000 + 3 0.0000 0.0000 0.1692 0.0286 0.0427 + 4 0.0000 0.0000 0.0000 0.0000 0.0000 + 5 -0.5738 -0.0849 0.0000 0.3365 0.3856 + 6 0.0849 -0.5738 0.0000 0.3365 0.3856 + 7 0.0000 0.0000 0.0000 0.0000 0.0000 + 8 0.0000 0.0000 0.0000 0.0000 0.0000 + 9 0.0000 0.0000 -0.4555 0.2075 0.1865 + 10 0.0000 0.0000 0.0000 0.0000 0.0000 + Ground to excited state transition magnetic dipole moments (Au): + state X Y Z + 1 0.0000 0.0000 0.0000 + 2 0.0000 0.0000 0.0000 + 3 0.0000 0.0000 0.0000 + 4 0.0000 0.0000 0.0000 + 5 0.2367 -1.5994 0.0000 + 6 1.5994 0.2367 0.0000 + 7 0.8054 1.2348 0.0000 + 8 -1.2348 0.8054 0.0000 + 9 0.0000 0.0000 0.0000 + 10 0.0000 0.0000 0.0000 + Ground to excited state transition velocity quadrupole moments (Au): + state XX YY ZZ XY XZ YZ + 1 0.0000 0.0000 -0.8783 0.0000 0.0000 0.0000 + 2 -0.7875 -0.7875 -0.0233 0.0000 0.0000 0.0000 + 3 0.0000 0.0000 0.9434 0.0000 0.0000 0.0000 + 4 0.2210 0.2210 3.0129 0.0000 0.0000 0.0000 + 5 0.0000 0.0000 0.0000 0.0000 -1.5994 -0.2367 + 6 0.0000 0.0000 0.0000 0.0000 0.2367 -1.5994 + 7 0.0000 0.0000 0.0000 0.0000 1.4402 -0.9393 + 8 0.0000 0.0000 0.0000 0.0000 0.9393 1.4402 + 9 0.0000 0.0000 -2.5394 0.0000 0.0000 0.0000 + 10 0.0286 0.0286 0.6237 0.0000 0.0000 0.0000 + <0|del|b> * + <0|del|b> * + Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss) + state XX YY ZZ R(velocity) E-M Angle + 1 0.0000 0.0000 0.0000 0.0000 90.00 + 2 0.0000 0.0000 0.0000 0.0000 90.00 + 3 0.0000 0.0000 0.0000 0.0000 90.00 + 4 0.0000 0.0000 0.0000 0.0000 90.00 + 5 0.0000 0.0000 0.0000 0.0000 90.00 + 6 0.0000 0.0000 0.0000 0.0000 90.00 + 7 0.0000 0.0000 0.0000 0.0000 90.00 + 8 0.0000 0.0000 0.0000 0.0000 90.00 + 9 0.0000 0.0000 0.0000 0.0000 90.00 + 10 0.0000 0.0000 0.0000 0.0000 90.00 + 1/2[<0|r|b>* + (<0|rxdel|b>*)*] + Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss) + state XX YY ZZ R(length) + 1 0.0000 0.0000 0.0000 0.0000 + 2 0.0000 0.0000 0.0000 0.0000 + 3 0.0000 0.0000 0.0000 0.0000 + 4 0.0000 0.0000 0.0000 0.0000 + 5 -250.1903 250.1894 0.0000 -0.0003 + 6 250.1894 -250.1903 0.0000 -0.0003 + 7 0.0000 0.0000 0.0000 0.0000 + 8 0.0000 0.0000 0.0000 0.0000 + 9 0.0000 0.0000 0.0000 0.0000 + 10 0.0000 0.0000 0.0000 0.0000 + 1/2[<0|del|b>* + (<0|r|b>*)*] (Au) + state X Y Z Dip. S. Osc.(frdel) + 1 0.0000 0.0000 -0.6207 0.6207 0.4138 + 2 0.0000 0.0000 0.0000 0.0000 0.0000 + 3 0.0000 0.0000 0.0290 -0.0290 -0.0193 + 4 0.0000 0.0000 0.0000 0.0000 0.0000 + 5 -0.8575 -0.0188 0.0000 0.8763 0.5842 + 6 -0.0188 -0.8575 0.0000 0.8763 0.5842 + 7 0.0000 0.0000 0.0000 0.0000 0.0000 + 8 0.0000 0.0000 0.0000 0.0000 0.0000 + 9 0.0000 0.0000 -0.3576 0.3576 0.2384 + 10 0.0000 0.0000 0.0000 0.0000 0.0000 + + Excitation energies and oscillator strengths: + + Excited state symmetry could not be determined. + Excited State 1: Singlet-?Sym 5.3812 eV 230.40 nm f=2.0467 =0.000 + 1 -> 2 0.69664 + 1 -> 4 -0.11713 + + Excited state symmetry could not be determined. + Excited State 2: Singlet-?Sym 11.4529 eV 108.26 nm f=0.0000 =0.000 + 1 -> 3 0.70284 + + Excited state symmetry could not be determined. + Excited State 3: Singlet-?Sym 12.1761 eV 101.83 nm f=0.0088 =0.000 + 1 -> 2 0.11644 + 1 -> 4 0.69685 + + Excited state symmetry could not be determined. + Excited State 4: Singlet-?Sym 14.2953 eV 86.73 nm f=0.0000 =0.000 + 1 -> 5 0.70285 + + Excited state symmetry could not be determined. + Excited State 5: Singlet-?Sym 15.8280 eV 78.33 nm f=0.8850 =0.000 + 1 -> 7 0.70593 + + Excited state symmetry could not be determined. + Excited State 6: Singlet-?Sym 15.8280 eV 78.33 nm f=0.8850 =0.000 + 1 -> 6 0.70593 + + Excited state symmetry could not be determined. + Excited State 7: Singlet-?Sym 16.7175 eV 74.16 nm f=0.0000 =0.000 + 1 -> 9 0.70448 + + Excited state symmetry could not be determined. + Excited State 8: Singlet-?Sym 16.7175 eV 74.16 nm f=0.0000 =0.000 + 1 -> 8 0.70448 + + Excited state symmetry could not be determined. + Excited State 9: Singlet-?Sym 20.1867 eV 61.42 nm f=0.3048 =0.000 + 1 -> 10 0.70575 + + Excited state symmetry could not be determined. + Excited State 10: Singlet-?Sym 32.5183 eV 38.13 nm f=0.0000 =0.000 + 1 -> 11 0.70689 + This state for optimization and/or second-order correction. + Total Energy, E(CIS) = 0.358345458373 + Copying the excited state density for this state as the 1-particle RhoCI density. + SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 10 LETran= 190. + Leave Link 914 at Fri Dec 4 13:06:48 2020, MaxMem= 33554432 cpu: 0.6 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) + Windowed orbitals will be sorted by symmetry type. + Range of M.O.s used for correlation: 1 70 + NBasis= 70 NAE= 1 NBE= 1 NFC= 0 NFV= 0 + NROrb= 70 NOA= 1 NOB= 1 NVA= 69 NVB= 69 + + **** Warning!!: The largest alpha MO coefficient is 0.12366330D+02 + + Leave Link 801 at Fri Dec 4 13:06:48 2020, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe) + Closed-shell transformation, MDV= 33554432 ITran=4 ISComp=1. + Semi-Direct transformation. + ModeAB= 2 MOrb= 1 LenV= 33276201 + LASXX= 166635 LTotXX= 166635 LenRXX= 166635 + LTotAB= 173881 MaxLAS= 173950 LenRXY= 173950 + NonZer= 333270 LenScr= 917504 LnRSAI= 0 + LnScr1= 0 LExtra= 0 Total= 1258089 + MaxDsk= -1 SrtSym= F ITran= 4 + DoSDTr: NPSUse= 1 + JobTyp=0 Pass 1: I= 1 to 1. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Complete sort for second half transformation. + Second half transformation complete. + Spin components of T(2) and E(2): + alpha-alpha T2 = 0.0000000000D+00 E2= 0.0000000000D+00 + alpha-beta T2 = 0.1785916877D+00 E2= -0.9307459314D-01 + beta-beta T2 = 0.0000000000D+00 E2= 0.0000000000D+00 + ANorm= 0.1085629627D+01 + E2 = -0.9307459314D-01 EUMP2 = -0.92975478903173D+00 + Leave Link 804 at Fri Dec 4 13:06:48 2020, MaxMem= 33554432 cpu: 0.3 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe) + CIDS: MDV= 33554432. + IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0 + Using DD3R+UMP44R for 1st iteration, S=T. + Using DD4RQ for 2nd and later iterations. + Keep R2 and R3 ints in memory in canonical form, NReq=8119048. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 2485 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Coupled Cluster theory with single and double substitutions + =========================================================== + Iterations= 50 Convergence= 0.100D-07 + Iteration Nr. 1 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + MP4(R+Q)= 0.16622349D-01 + Maximum subspace dimension= 5 + Norm of the A-vectors is 2.3359189D-01 conv= 1.00D-06. + RLE energy= -0.1398771928 + E3= -0.48120208D-01 EUMP3= -0.97787499735D+00 + E4(DQ)= -0.26323846D-01 UMP4(DQ)= -0.10041988430D+01 + E4(SDQ)= -0.34788377D-01 UMP4(SDQ)= -0.10126633746D+01 + VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: + DE(Corr)= -0.12421918 E(Corr)= -0.96089938066 + NORM(A)= 0.12518126D+01 + Iteration Nr. 2 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Norm of the A-vectors is 1.0043682D-01 conv= 1.00D-06. + RLE energy= -0.1801148818 + DE(Corr)= -0.15939725 E(CORR)= -0.99607744853 Delta=-3.52D-02 + NORM(A)= 0.14038335D+01 + Iteration Nr. 3 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Norm of the A-vectors is 7.9196851D-02 conv= 1.00D-06. + RLE energy= -0.1551226812 + DE(Corr)= -0.16603363 E(CORR)= -1.0027138262 Delta=-6.64D-03 + NORM(A)= 0.13026012D+01 + Iteration Nr. 4 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Norm of the A-vectors is 4.0721908D-02 conv= 1.00D-06. + RLE energy= -0.1678012554 + DE(Corr)= -0.16234346 E(CORR)= -0.99902365513 Delta= 3.69D-03 + NORM(A)= 0.13537534D+01 + Iteration Nr. 5 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Norm of the A-vectors is 1.4747755D-02 conv= 1.00D-06. + RLE energy= -0.1645757492 + DE(Corr)= -0.16537974 E(CORR)= -1.0020599382 Delta=-3.04D-03 + NORM(A)= 0.13399635D+01 + Iteration Nr. 6 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Norm of the A-vectors is 2.4133903D-04 conv= 1.00D-06. + RLE energy= -0.1646351289 + DE(Corr)= -0.16459562 E(CORR)= -1.0012758182 Delta= 7.84D-04 + NORM(A)= 0.13402431D+01 + Iteration Nr. 7 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Norm of the A-vectors is 3.5710660D-05 conv= 1.00D-06. + RLE energy= -0.1646217325 + DE(Corr)= -0.16463109 E(CORR)= -1.0013112901 Delta=-3.55D-05 + NORM(A)= 0.13401872D+01 + Iteration Nr. 8 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Norm of the A-vectors is 4.3114449D-05 conv= 1.00D-06. + RLE energy= -0.1646332685 + DE(Corr)= -0.16462920 E(CORR)= -1.0013093943 Delta= 1.90D-06 + NORM(A)= 0.13402341D+01 + Iteration Nr. 9 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Norm of the A-vectors is 1.0359938D-05 conv= 1.00D-06. + RLE energy= -0.1646305429 + DE(Corr)= -0.16463144 E(CORR)= -1.0013116372 Delta=-2.24D-06 + NORM(A)= 0.13402231D+01 + Iteration Nr. 10 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Norm of the A-vectors is 2.3787302D-06 conv= 1.00D-06. + RLE energy= -0.1646310885 + DE(Corr)= -0.16463097 E(CORR)= -1.0013111624 Delta= 4.75D-07 + NORM(A)= 0.13402253D+01 + Iteration Nr. 11 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Norm of the A-vectors is 1.6463086D-07 conv= 1.00D-06. + RLE energy= -0.1646310695 + DE(Corr)= -0.16463106 E(CORR)= -1.0013112605 Delta=-9.81D-08 + NORM(A)= 0.13402252D+01 + Iteration Nr. 12 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Norm of the A-vectors is 6.7538317D-08 conv= 1.00D-06. + RLE energy= -0.1646310584 + DE(Corr)= -0.16463106 E(CORR)= -1.0013112549 Delta= 5.69D-09 + NORM(A)= 0.13402251D+01 + CI/CC converged in 12 iterations to DelEn= 5.69D-09 Conv= 1.00D-08 ErrA1= 6.75D-08 Conv= 1.00D-06 + Dominant configurations: + *********************** + Spin Case I J A B Value + AA 1 3 0.145134D+00 + ABAB 1 1 2 2 -0.836238D+00 + ABAB 1 1 2 4 -0.147190D+00 + ABAB 1 1 4 2 -0.147190D+00 + Largest amplitude= 8.36D-01 + + Z-AMPLITUDE ITERATIONS + + + ====================================== + + EOM-CCSD + + ====================================== + + Processing Closed Shell Singlets + + ***************************************************** + Starting Irrep 1 + Dimension of the space: + Singles AA= 69, Singles BB= 69, Doubles AA= 0, + Doubles AB= 4761, Doubles BB= 0, Total= 4830 + EnOnly = T DoTwo = F, DoSame = F, DoRgt = T, DoLft = F, DoTrip = F, + MSek = 10, InMSek = 10, MConv = 10, MaxMI = 200, Conv = 1.00D-05 + + Right Eigenvector. + + Vector Nr. 1 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 2 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 3 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 4 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 5 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 6 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 7 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 8 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 9 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 10 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 10, NOld= 0, NNew= 10 + Right eigenvalues (eV) at iteration 1 + Root 1 = 10.062382416645 + Root 2 = 15.629375914517 + Root 3 = 16.797617702962 + Root 4 = 18.528359140347 + Root 5 = 20.120005165587 + Root 6 = 20.120005165587 + Root 7 = 21.052605916459 + Root 8 = 21.052605916459 + Root 9 = 24.577682036727 + Root 10 = 37.036153216228 + Right complex eigenvalues found among the MSek states: 2 + Norms of the Right Residuals + Root I= 1 Norm= 4.29D-01 Max= 7.61D-02 + Root I= 2 Norm= 4.61D-01 Max= 1.83D-01 + Root I= 3 Norm= 4.78D-01 Max= 1.37D-01 + Root I= 4 Norm= 3.25D-01 Max= 1.44D-01 + Root I= 5 Norm= 3.50D-01 Max= 1.29D-01 + Root I= 6 Norm= 3.50D-01 Max= 1.20D-01 + Root I= 7 Norm= 3.69D-01 Max= 1.48D-01 + Root I= 8 Norm= 3.75D-01 Max= 1.59D-01 + Root I= 9 Norm= 4.00D-01 Max= 1.56D-01 + Root I= 10 Norm= 5.62D-01 Max= 1.94D-01 + Root I= 11 Norm= 8.19D-01 Max= 7.26D-01 + Root I= 12 Norm= 8.19D-01 Max= 7.35D-01 + New vectors created: 12 + + Right Eigenvector. + + Vector Nr. 11 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 12 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 13 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 14 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 15 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 16 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 17 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 18 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 19 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 20 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 21 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 22 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 22, NOld= 10, NNew= 12 + Right eigenvalues (eV) at iteration 2 + Root 1 = 8.583001022950 + Root 2 = 10.829790689773 + Root 3 = 13.305426950367 + Root 4 = 14.372961868646 + Root 5 = 16.664123153272 + Root 6 = 16.664123153272 + Root 7 = 16.685108931177 + Root 8 = 16.685108931177 + Root 9 = 16.908300517322 + Root 10 = 17.106608604009 + Right complex eigenvalues found among the MSek states: 2 + Norms of the Right Residuals + Root I= 1 Norm= 1.59D-01 Max= 4.28D-02 + Root I= 2 Norm= 3.04D-01 Max= 8.41D-02 + Root I= 3 Norm= 2.02D-01 Max= 6.66D-02 + Root I= 4 Norm= 3.35D-01 Max= 9.10D-02 + Root I= 5 Norm= 1.01D-01 Max= 5.27D-02 + Root I= 6 Norm= 1.01D-01 Max= 4.64D-02 + Root I= 7 Norm= 2.27D-01 Max= 4.85D-02 + Root I= 8 Norm= 2.25D-01 Max= 5.12D-02 + Root I= 9 Norm= 1.60D-01 Max= 3.09D-02 + Root I= 10 Norm= 2.33D-01 Max= 5.09D-02 + Root I= 11 Norm= 6.53D-01 Max= 4.35D-01 + Root I= 12 Norm= 6.53D-01 Max= 4.14D-01 + New vectors created: 12 + + Right Eigenvector. + + Vector Nr. 23 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 24 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 25 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 26 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 27 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 28 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 29 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 30 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 31 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 32 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 33 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 34 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 34, NOld= 22, NNew= 12 + Right eigenvalues (eV) at iteration 3 + Root 1 = 8.484373577495 + Root 2 = 8.857597096601 + Root 3 = 12.976190205774 + Root 4 = 13.291087087016 + Root 5 = 16.262377355513 + Root 6 = 16.262377355513 + Root 7 = 16.439497789298 + Root 8 = 16.439497789298 + Root 9 = 16.545026807842 + Root 10 = 16.582244688396 + Right complex eigenvalues found among the MSek states: 2 + Norms of the Right Residuals + Root I= 1 Norm= 2.95D-02 Max= 6.86D-03 + Root I= 2 Norm= 1.58D-01 Max= 2.60D-02 + Root I= 3 Norm= 4.46D-02 Max= 9.93D-03 + Root I= 4 Norm= 1.11D-01 Max= 2.17D-02 + Root I= 5 Norm= 4.69D-02 Max= 8.71D-03 + Root I= 6 Norm= 4.91D-02 Max= 9.75D-03 + Root I= 7 Norm= 2.66D-02 Max= 9.23D-03 + Root I= 8 Norm= 2.66D-02 Max= 8.25D-03 + Root I= 9 Norm= 3.82D-02 Max= 6.72D-03 + Root I= 10 Norm= 9.17D-02 Max= 1.37D-02 + Root I= 11 Norm= 6.46D-01 Max= 3.94D-01 + Root I= 12 Norm= 6.46D-01 Max= 3.41D-01 + New vectors created: 12 + + Right Eigenvector. + + Vector Nr. 35 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 36 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 37 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 38 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 39 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 40 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 41 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 42 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 43 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 44 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 45 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 46 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 46, NOld= 34, NNew= 12 + Right eigenvalues (eV) at iteration 4 + Root 1 = 8.483464185260 + Root 2 = 8.576854308166 + Root 3 = 12.966676096260 + Root 4 = 13.142349604062 + Root 5 = 16.234783283797 + Root 6 = 16.234783283797 + Root 7 = 16.418947879857 + Root 8 = 16.418947879857 + Root 9 = 16.524921779465 + Root 10 = 16.533032556750 + Right complex eigenvalues found among the MSek states: 2 + Norms of the Right Residuals + Root I= 1 Norm= 3.88D-03 Max= 9.66D-04 + Root I= 2 Norm= 2.43D-02 Max= 3.55D-03 + Root I= 3 Norm= 6.46D-03 Max= 1.55D-03 + Root I= 4 Norm= 2.88D-02 Max= 6.30D-03 + Root I= 5 Norm= 1.41D-02 Max= 2.98D-03 + Root I= 6 Norm= 1.49D-02 Max= 2.89D-03 + Root I= 7 Norm= 6.07D-03 Max= 1.23D-03 + Root I= 8 Norm= 6.07D-03 Max= 1.13D-03 + Root I= 9 Norm= 8.57D-03 Max= 1.83D-03 + Root I= 10 Norm= 3.17D-02 Max= 1.28D-02 + Root I= 11 Norm= 6.27D-01 Max= 3.82D-01 + Root I= 12 Norm= 6.27D-01 Max= 3.52D-01 + New vectors created: 12 + + Right Eigenvector. + + Vector Nr. 47 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 48 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 49 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 50 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 51 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 52 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 53 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 54 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 55 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 56 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 57 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 58 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 58, NOld= 46, NNew= 12 + Right eigenvalues (eV) at iteration 5 + Root 1 = 8.483532579477 + Root 2 = 8.563373411620 + Root 3 = 12.963532954784 + Root 4 = 13.113434346503 + Root 5 = 16.221243828733 + Root 6 = 16.221243828733 + Root 7 = 16.415745942609 + Root 8 = 16.415745942609 + Root 9 = 16.518168935115 + Root 10 = 16.519088745623 + Right complex eigenvalues found among the MSek states: 2 + Norms of the Right Residuals + Root I= 1 Norm= 5.48D-04 Max= 6.89D-05 + Root I= 2 Norm= 3.60D-03 Max= 4.90D-04 + Root I= 3 Norm= 1.10D-03 Max= 2.30D-04 + Root I= 4 Norm= 6.47D-03 Max= 1.51D-03 + Root I= 5 Norm= 2.80D-03 Max= 5.31D-04 + Root I= 6 Norm= 2.94D-03 Max= 5.23D-04 + Root I= 7 Norm= 1.08D-03 Max= 2.68D-04 + Root I= 8 Norm= 1.08D-03 Max= 2.71D-04 + Root I= 9 Norm= 5.84D-03 Max= 1.21D-03 + Root I= 10 Norm= 2.05D-03 Max= 2.82D-04 + Root I= 11 Norm= 6.63D-01 Max= 3.78D-01 + Root I= 12 Norm= 6.63D-01 Max= 4.31D-01 + New vectors created: 12 + + Right Eigenvector. + + Vector Nr. 59 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 60 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 61 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 62 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 63 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 64 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 65 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 66 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 67 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 68 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 69 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 70 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 70, NOld= 58, NNew= 12 + Right eigenvalues (eV) at iteration 6 + Root 1 = 8.483532181101 + Root 2 = 8.562238782940 + Root 3 = 12.963039521623 + Root 4 = 13.110991103976 + Root 5 = 16.220601829303 + Root 6 = 16.220601829303 + Root 7 = 16.415624568253 + Root 8 = 16.415624568253 + Root 9 = 16.514321654920 + Root 10 = 16.518769585967 + Right complex eigenvalues found among the MSek states: 2 + Norms of the Right Residuals + Root I= 1 Norm= 6.23D-05 Max= 1.05D-05 + Root I= 2 Norm= 6.53D-04 Max= 1.22D-04 + Root I= 3 Norm= 1.73D-04 Max= 2.52D-05 + Root I= 4 Norm= 1.32D-03 Max= 2.28D-04 + Root I= 5 Norm= 3.74D-04 Max= 5.19D-05 + Root I= 6 Norm= 3.82D-04 Max= 5.39D-05 + Root I= 7 Norm= 1.22D-04 Max= 2.08D-05 + Root I= 8 Norm= 1.22D-04 Max= 2.31D-05 + Root I= 9 Norm= 1.38D-03 Max= 2.96D-04 + Root I= 10 Norm= 3.20D-04 Max= 5.16D-05 + Root I= 11 Norm= 6.89D-01 Max= 4.36D-01 + Root I= 12 Norm= 6.89D-01 Max= 4.16D-01 + New vectors created: 12 + + Right Eigenvector. + + Vector Nr. 71 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 72 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 73 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 74 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 75 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 76 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 77 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 78 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 79 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 80 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 81 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 82 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 82, NOld= 70, NNew= 12 + Right eigenvalues (eV) at iteration 7 + Root 1 = 8.483532344006 + Root 2 = 8.562152754643 + Root 3 = 12.963000933024 + Root 4 = 13.110825504738 + Root 5 = 16.220555315758 + Root 6 = 16.220555315758 + Root 7 = 16.415669082767 + Root 8 = 16.415669082767 + Root 9 = 16.513827209597 + Root 10 = 16.518775748498 + Norms of the Right Residuals + Root I= 1 Norm= 6.08D-06 Max= 1.07D-06 + Root I= 2 Norm= 7.25D-05 Max= 1.82D-05 + Root I= 3 Norm= 1.80D-05 Max= 3.29D-06 + Root I= 4 Norm= 1.48D-04 Max= 3.90D-05 + Root I= 5 Norm= 4.98D-05 Max= 7.31D-06 + Root I= 6 Norm= 5.00D-05 Max= 7.69D-06 + Root I= 7 Norm= 1.65D-05 Max= 3.07D-06 + Root I= 8 Norm= 1.65D-05 Max= 3.47D-06 + Root I= 9 Norm= 2.63D-04 Max= 6.90D-05 + Root I= 10 Norm= 3.73D-05 Max= 6.10D-06 + New vectors created: 9 + + Right Eigenvector. + + Vector Nr. 83 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 84 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 85 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 86 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 87 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 88 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 89 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 90 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 91 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 91, NOld= 82, NNew= 9 + Right eigenvalues (eV) at iteration 8 + Root 1 = 8.483532302980 + Root 2 = 8.562148282021 + Root 3 = 12.963000598479 + Root 4 = 13.110825667854 + Root 5 = 16.220549535054 + Root 6 = 16.220549535203 + Root 7 = 16.415668339627 + Root 8 = 16.415668339627 + Root 9 = 16.513778376657 + Root 10 = 16.518772821086 + Norms of the Right Residuals + Root I= 1 Norm= 3.98D-06 Max= 9.03D-07 + Root I= 2 Norm= 9.08D-06 Max= 2.36D-06 + Root I= 3 Norm= 2.07D-06 Max= 4.46D-07 + Root I= 4 Norm= 2.12D-05 Max= 5.94D-06 + Root I= 5 Norm= 4.70D-06 Max= 7.26D-07 + Root I= 6 Norm= 4.70D-06 Max= 7.06D-07 + Root I= 7 Norm= 2.50D-06 Max= 3.99D-07 + Root I= 8 Norm= 2.49D-06 Max= 3.27D-07 + Root I= 9 Norm= 4.89D-05 Max= 1.20D-05 + Root I= 10 Norm= 4.89D-06 Max= 1.14D-06 + New vectors created: 8 + + Right Eigenvector. + + Vector Nr. 92 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 93 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 94 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 95 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 96 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 97 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 98 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 99 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 99, NOld= 91, NNew= 8 + Right eigenvalues (eV) at iteration 9 + Root 1 = 8.483532318333 + Root 2 = 8.562148917749 + Root 3 = 12.963000519561 + Root 4 = 13.110826428106 + Root 5 = 16.220549093044 + Root 6 = 16.220549093044 + Root 7 = 16.415668129775 + Root 8 = 16.415668129933 + Root 9 = 16.513779831468 + Root 10 = 16.518772966018 + Norms of the Right Residuals + Root I= 1 Norm= 3.99D-06 Max= 9.70D-07 + Root I= 2 Norm= 9.91D-07 Max= 2.25D-07 + Root I= 3 Norm= 1.98D-06 Max= 4.82D-07 + Root I= 4 Norm= 2.67D-06 Max= 6.66D-07 + Root I= 5 Norm= 7.39D-07 Max= 1.12D-07 + Root I= 6 Norm= 7.40D-07 Max= 1.39D-07 + Root I= 7 Norm= 5.20D-07 Max= 1.06D-07 + Root I= 8 Norm= 5.34D-07 Max= 9.75D-08 + Root I= 9 Norm= 6.62D-06 Max= 1.63D-06 + Root I= 10 Norm= 5.22D-07 Max= 1.01D-07 + New vectors created: 4 + + Right Eigenvector. + + Vector Nr. 100 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 101 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 102 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 103 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 103, NOld= 99, NNew= 4 + Right eigenvalues (eV) at iteration 10 + Root 1 = 8.483532318333 + Root 2 = 8.562148917748 + Root 3 = 12.963000519561 + Root 4 = 13.110826428106 + Root 5 = 16.220549024033 + Root 6 = 16.220549024033 + Root 7 = 16.415668112584 + Root 8 = 16.415668113901 + Root 9 = 16.513779831468 + Root 10 = 16.518772966018 + Norms of the Right Residuals + Root I= 1 Norm= 3.99D-06 Max= 9.70D-07 + Root I= 2 Norm= 9.91D-07 Max= 2.25D-07 + Root I= 3 Norm= 1.98D-06 Max= 4.82D-07 + Root I= 4 Norm= 2.67D-06 Max= 6.66D-07 + Root I= 5 Norm= 1.63D-07 Max= 2.02D-08 + Root I= 6 Norm= 1.84D-07 Max= 2.43D-08 + Root I= 7 Norm= 1.32D-07 Max= 2.20D-08 + Root I= 8 Norm= 1.98D-07 Max= 2.85D-08 + Root I= 9 Norm= 6.62D-06 Max= 1.63D-06 + Root I= 10 Norm= 5.22D-07 Max= 1.01D-07 + New vectors created: 4 + + Right Eigenvector. + + Vector Nr. 104 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 105 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 106 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 107 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 107, NOld= 103, NNew= 4 + Right eigenvalues (eV) at iteration 11 + Root 1 = 8.483532318333 + Root 2 = 8.562148917748 + Root 3 = 12.963000519561 + Root 4 = 13.110826428106 + Root 5 = 16.220549010187 + Root 6 = 16.220549010187 + Root 7 = 16.415668106442 + Root 8 = 16.415668106442 + Root 9 = 16.513779831468 + Root 10 = 16.518772966018 + Norms of the Right Residuals + Root I= 1 Norm= 3.99D-06 Max= 9.70D-07 + Root I= 2 Norm= 9.91D-07 Max= 2.25D-07 + Root I= 3 Norm= 1.98D-06 Max= 4.82D-07 + Root I= 4 Norm= 2.67D-06 Max= 6.66D-07 + Root I= 5 Norm= 1.30D-07 Max= 2.45D-08 + Root I= 6 Norm= 2.25D-07 Max= 3.23D-08 + Root I= 7 Norm= 1.31D-07 Max= 2.45D-08 + Root I= 8 Norm= 1.71D-07 Max= 3.46D-08 + Root I= 9 Norm= 6.62D-06 Max= 1.63D-06 + Root I= 10 Norm= 5.22D-07 Max= 1.01D-07 + New vectors created: 2 + + Right Eigenvector. + + Vector Nr. 108 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 109 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 109, NOld= 107, NNew= 2 + Right eigenvalues (eV) at iteration 12 + Root 1 = 8.483532318333 + Root 2 = 8.562148917748 + Root 3 = 12.963000519561 + Root 4 = 13.110826428106 + Root 5 = 16.220549010017 + Root 6 = 16.220549010017 + Root 7 = 16.415668106179 + Root 8 = 16.415668106179 + Root 9 = 16.513779831468 + Root 10 = 16.518772966018 + Norms of the Right Residuals + Root I= 1 Norm= 3.99D-06 Max= 9.70D-07 + Root I= 2 Norm= 9.91D-07 Max= 2.25D-07 + Root I= 3 Norm= 1.98D-06 Max= 4.82D-07 + Root I= 4 Norm= 2.67D-06 Max= 6.66D-07 + Root I= 5 Norm= 1.38D-07 Max= 2.06D-08 + Root I= 6 Norm= 1.20D-07 Max= 2.55D-08 + Root I= 7 Norm= 1.55D-07 Max= 2.40D-08 + Root I= 8 Norm= 1.30D-07 Max= 2.10D-08 + Root I= 9 Norm= 6.62D-06 Max= 1.63D-06 + Root I= 10 Norm= 5.22D-07 Max= 1.01D-07 + New vectors created: 2 + + Right Eigenvector. + + Vector Nr. 110 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 111 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 111, NOld= 109, NNew= 2 + Right eigenvalues (eV) at iteration 13 + Root 1 = 8.483532318333 + Root 2 = 8.562148917749 + Root 3 = 12.963000519561 + Root 4 = 13.110826428106 + Root 5 = 16.220549009692 + Root 6 = 16.220549009692 + Root 7 = 16.415668106123 + Root 8 = 16.415668106123 + Root 9 = 16.513779831468 + Root 10 = 16.518772966018 + Norms of the Right Residuals + Root I= 1 Norm= 3.99D-06 Max= 9.70D-07 + Root I= 2 Norm= 9.91D-07 Max= 2.25D-07 + Root I= 3 Norm= 1.98D-06 Max= 4.82D-07 + Root I= 4 Norm= 2.67D-06 Max= 6.66D-07 + Root I= 5 Norm= 1.29D-07 Max= 2.04D-08 + Root I= 6 Norm= 1.15D-07 Max= 2.40D-08 + Root I= 7 Norm= 1.48D-07 Max= 2.41D-08 + Root I= 8 Norm= 1.26D-07 Max= 2.23D-08 + Root I= 9 Norm= 6.62D-06 Max= 1.63D-06 + Root I= 10 Norm= 5.22D-07 Max= 1.01D-07 + New vectors created: 1 + + Right Eigenvector. + + Vector Nr. 112 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 112, NOld= 111, NNew= 1 + Right eigenvalues (eV) at iteration 14 + Root 1 = 8.483532318333 + Root 2 = 8.562148917748 + Root 3 = 12.963000519561 + Root 4 = 13.110826428106 + Root 5 = 16.220549009692 + Root 6 = 16.220549009692 + Root 7 = 16.415668106238 + Root 8 = 16.415668106238 + Root 9 = 16.513779831468 + Root 10 = 16.518772966018 + Norms of the Right Residuals + Root I= 1 Norm= 3.99D-06 Max= 9.70D-07 + Root I= 2 Norm= 9.91D-07 Max= 2.25D-07 + Root I= 3 Norm= 1.98D-06 Max= 4.82D-07 + Root I= 4 Norm= 2.67D-06 Max= 6.66D-07 + Root I= 5 Norm= 1.30D-07 Max= 2.01D-08 + Root I= 6 Norm= 1.16D-07 Max= 2.44D-08 + Root I= 7 Norm= 1.50D-07 Max= 2.24D-08 + Root I= 8 Norm= 1.36D-07 Max= 1.93D-08 + Root I= 9 Norm= 6.62D-06 Max= 1.63D-06 + Root I= 10 Norm= 5.22D-07 Max= 1.01D-07 + New vectors created: 0 + Final Eigenvalues for Irrep 1: + Root Hartree eV nm + 1 0.311764089685 8.483532318333 146.146891282618 + 2 0.314653196679 8.562148917748 144.804988482500 + 3 0.476381524219 12.963000519561 95.644667571300 + 4 0.481814026634 13.110826428106 94.566264164869 + 5 0.596094233680 16.220549009692 76.436492666133 + 6 0.596094233680 16.220549009692 76.436492666133 + 7 0.603264728850 16.415668106238 75.527957034467 + 8 0.603264728850 16.415668106238 75.527957034467 + 9 0.606870268566 16.513779831468 75.079230077744 + 10 0.607053762892 16.518772966018 75.056535855935 + + ============================================== + + EOM-CCSD transition properties + + ============================================== + + Excitation energies and oscillator strengths: + + ---------------------------------------------- + Excited State 1: Singlet-A 8.4835 eV 146.15 nm f=? + Right Eigenvector + Alpha Singles Amplitudes + I SymI A SymA Value + 1 1 2 1 0.646531 + Beta Singles Amplitudes + I SymI A SymA Value + 1 1 2 1 0.646531 + Alpha-Beta Doubles Amplitudes + I SymI J SymJ A SymA B SymB Value + 1 1 1 1 2 1 3 1 -0.235200 + 1 1 1 1 2 1 5 1 -0.121692 + 1 1 1 1 3 1 2 1 -0.235200 + 1 1 1 1 5 1 2 1 -0.121692 + + ---------------------------------------------- + Excited State 2: Singlet-A 8.5621 eV 144.80 nm f=? + Right Eigenvector + Alpha Singles Amplitudes + I SymI A SymA Value + 1 1 3 1 0.211409 + Beta Singles Amplitudes + I SymI A SymA Value + 1 1 3 1 0.211409 + Alpha-Beta Doubles Amplitudes + I SymI J SymJ A SymA B SymB Value + 1 1 1 1 2 1 2 1 -0.934663 + + ---------------------------------------------- + Excited State 3: Singlet-A 12.9630 eV 95.64 nm f=? + Right Eigenvector + Alpha Singles Amplitudes + I SymI A SymA Value + 1 1 4 1 -0.528779 + Beta Singles Amplitudes + I SymI A SymA Value + 1 1 4 1 -0.528779 + Alpha-Beta Doubles Amplitudes + I SymI J SymJ A SymA B SymB Value + 1 1 1 1 2 1 3 1 0.435889 + 1 1 1 1 2 1 5 1 -0.120573 + 1 1 1 1 3 1 2 1 0.435889 + 1 1 1 1 5 1 2 1 -0.120573 + + ---------------------------------------------- + Excited State 4: Singlet-A 13.1108 eV 94.57 nm f=? + Right Eigenvector + Alpha Singles Amplitudes + I SymI A SymA Value + 1 1 3 1 -0.482041 + Beta Singles Amplitudes + I SymI A SymA Value + 1 1 3 1 -0.482041 + Alpha-Beta Doubles Amplitudes + I SymI J SymJ A SymA B SymB Value + 1 1 1 1 2 1 2 1 -0.257688 + 1 1 1 1 2 1 4 1 0.449303 + 1 1 1 1 4 1 2 1 0.449303 + 1 1 1 1 4 1 4 1 0.177954 + + ---------------------------------------------- + Excited State 5: Singlet-A 16.2205 eV 76.44 nm f=? + Right Eigenvector + Alpha Singles Amplitudes + I SymI A SymA Value + 1 1 8 1 -0.430511 + 1 1 9 1 -0.228571 + Beta Singles Amplitudes + I SymI A SymA Value + 1 1 8 1 -0.430511 + 1 1 9 1 -0.228571 + Alpha-Beta Doubles Amplitudes + I SymI J SymJ A SymA B SymB Value + 1 1 1 1 2 1 6 1 0.189585 + 1 1 1 1 2 1 7 1 0.466240 + 1 1 1 1 6 1 2 1 0.189585 + 1 1 1 1 7 1 2 1 0.466240 + + ---------------------------------------------- + Excited State 6: Singlet-A 16.2205 eV 76.44 nm f=? + Right Eigenvector + Alpha Singles Amplitudes + I SymI A SymA Value + 1 1 9 1 0.480276 + Beta Singles Amplitudes + I SymI A SymA Value + 1 1 9 1 0.480276 + Alpha-Beta Doubles Amplitudes + I SymI J SymJ A SymA B SymB Value + 1 1 1 1 2 1 6 1 0.384048 + 1 1 1 1 2 1 7 1 -0.325313 + 1 1 1 1 6 1 2 1 0.384048 + 1 1 1 1 7 1 2 1 -0.325313 + + ---------------------------------------------- + Excited State 7: Singlet-A 16.4157 eV 75.53 nm f=? + Right Eigenvector + Alpha Singles Amplitudes + I SymI A SymA Value + 1 1 6 1 0.544431 + Beta Singles Amplitudes + I SymI A SymA Value + 1 1 6 1 0.544431 + Alpha-Beta Doubles Amplitudes + I SymI J SymJ A SymA B SymB Value + 1 1 1 1 2 1 8 1 -0.351786 + 1 1 1 1 2 1 9 1 0.266226 + 1 1 1 1 8 1 2 1 -0.351786 + 1 1 1 1 9 1 2 1 0.266226 + + ---------------------------------------------- + Excited State 8: Singlet-A 16.4157 eV 75.53 nm f=? + Right Eigenvector + Alpha Singles Amplitudes + I SymI A SymA Value + 1 1 6 1 0.133277 + 1 1 7 1 0.528532 + Beta Singles Amplitudes + I SymI A SymA Value + 1 1 6 1 0.133277 + 1 1 7 1 0.528532 + Alpha-Beta Doubles Amplitudes + I SymI J SymJ A SymA B SymB Value + 1 1 1 1 2 1 8 1 -0.357183 + 1 1 1 1 2 1 9 1 -0.258939 + 1 1 1 1 8 1 2 1 -0.357183 + 1 1 1 1 9 1 2 1 -0.258939 + + ---------------------------------------------- + Excited State 9: Singlet-A 16.5138 eV 75.08 nm f=? + Right Eigenvector + Alpha Singles Amplitudes + I SymI A SymA Value + 1 1 3 1 -0.148459 + 1 1 5 1 -0.593926 + Beta Singles Amplitudes + I SymI A SymA Value + 1 1 3 1 -0.148459 + 1 1 5 1 -0.593926 + Alpha-Beta Doubles Amplitudes + I SymI J SymJ A SymA B SymB Value + 1 1 1 1 2 1 2 1 -0.217152 + 1 1 1 1 2 1 10 1 0.293412 + 1 1 1 1 10 1 2 1 0.293412 + + ---------------------------------------------- + Excited State 10: Singlet-A 16.5188 eV 75.06 nm f=? + Right Eigenvector + Alpha Singles Amplitudes + I SymI A SymA Value + 1 1 2 1 0.130612 + 1 1 10 1 -0.331328 + Beta Singles Amplitudes + I SymI A SymA Value + 1 1 2 1 0.130612 + 1 1 10 1 -0.331328 + Alpha-Beta Doubles Amplitudes + I SymI J SymJ A SymA B SymB Value + 1 1 1 1 2 1 3 1 0.176257 + 1 1 1 1 2 1 5 1 0.572406 + 1 1 1 1 3 1 2 1 0.176257 + 1 1 1 1 5 1 2 1 0.572406 + Total Energy, E(EOM-CCSD) = -0.394257491963 + SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=2 NState= 10 LETran= 350. + Discarding MO integrals. + Leave Link 913 at Fri Dec 4 13:07:20 2020, MaxMem= 33554432 cpu: 6.9 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l108.exe) + Variable Step Value + -------- ---- ----------- + 1 50 5.669178 + Leave Link 108 at Fri Dec 4 13:07:21 2020, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe) + --------------------------------------------------------------------------------------------------- + Z-MATRIX (ANGSTROMS AND DEGREES) + CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J + --------------------------------------------------------------------------------------------------- + 1 1 H + 2 2 H 1 3.000000( 1) + --------------------------------------------------------------------------------------------------- + Z-Matrix orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 0.000000 0.000000 3.000000 + --------------------------------------------------------------------- + Symmetry turned off by external request. + Stoichiometry H2 + Framework group D*H[C*(H.H)] + Deg. of freedom 1 + Full point group D*H NOp 8 + Rotational constants (GHZ): 0.0000000 111.4344667 111.4344667 + Leave Link 202 at Fri Dec 4 13:07:21 2020, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) + Standard basis: CC-pVQZ (6D, 10F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + 70 basis functions, 74 primitive gaussians, 70 cartesian basis functions + 1 alpha electrons 1 beta electrons + nuclear repulsion energy 0.1763924029 Hartrees. + IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 + IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 + NAtoms= 2 NActive= 2 NUniq= 2 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 1 integral format. + Two-electron integral symmetry is turned off. + Leave Link 301 at Fri Dec 4 13:07:21 2020, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + NBasis= 70 RedAO= T EigKep= 1.78D-03 NBF= 70 + NBsUse= 70 1.00D-06 EigRej= -1.00D+00 NBFU= 70 + Leave Link 302 at Fri Dec 4 13:07:21 2020, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l308.exe) + Leave Link 308 at Fri Dec 4 13:07:21 2020, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Fri Dec 4 13:07:22 2020, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) + Initial guess from the checkpoint file: "./Gau-33080.chk" + B after Tr= 0.000000 0.000000 0.047243 + Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. + Guess basis will be translated and rotated to current coordinates. + JPrj=2 DoOrth=T DoCkMO=T. + Generating alternative initial guess. + ExpMin= 8.99D-02 ExpMax= 8.26D+01 ExpMxC= 8.26D+01 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 + Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Harris En=-0.951246977857943 + Leave Link 401 at Fri Dec 4 13:07:22 2020, MaxMem= 33554432 cpu: 0.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe) + Closed shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + Two-electron integral symmetry not used. + Keep R1 ints in memory in canonical form, NReq=5071546. + IVT= 34094 IEndB= 34094 NGot= 33554432 MDV= 30431484 + LenX= 30431484 LenY= 30426143 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 2485 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + + Cycle 1 Pass 1 IDiag 1: + E=-0.833555314530773 + DIIS: error= 3.60D-04 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin=-0.833555314530773 IErMin= 1 ErrMin= 3.60D-04 + ErrMax= 3.60D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.25D-06 BMatP= 1.25D-06 + IDIUse=3 WtCom= 9.96D-01 WtEn= 3.60D-03 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 1.265 Goal= None Shift= 0.000 + RMSDP=4.58D-05 MaxDP=1.06D-03 OVMax= 1.37D-03 + + Cycle 2 Pass 1 IDiag 1: + E=-0.833558472261776 Delta-E= -0.000003157731 Rises=F Damp=F + DIIS: error= 4.77D-05 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin=-0.833558472261776 IErMin= 2 ErrMin= 4.77D-05 + ErrMax= 4.77D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.11D-08 BMatP= 1.25D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.172D+00 0.117D+01 + Coeff: -0.172D+00 0.117D+01 + Gap= 0.208 Goal= None Shift= 0.000 + RMSDP=1.39D-05 MaxDP=3.11D-04 DE=-3.16D-06 OVMax= 3.60D-04 + + Cycle 3 Pass 1 IDiag 1: + E=-0.833558627119610 Delta-E= -0.000000154858 Rises=F Damp=F + DIIS: error= 5.92D-06 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin=-0.833558627119610 IErMin= 3 ErrMin= 5.92D-06 + ErrMax= 5.92D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.43D-10 BMatP= 4.11D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.253D-01-0.229D+00 0.120D+01 + Coeff: 0.253D-01-0.229D+00 0.120D+01 + Gap= 0.208 Goal= None Shift= 0.000 + RMSDP=2.06D-06 MaxDP=4.17D-05 DE=-1.55D-07 OVMax= 4.30D-05 + + Cycle 4 Pass 1 IDiag 1: + E=-0.833558629028905 Delta-E= -0.000000001909 Rises=F Damp=F + DIIS: error= 2.78D-07 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin=-0.833558629028905 IErMin= 4 ErrMin= 2.78D-07 + ErrMax= 2.78D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.56D-12 BMatP= 5.43D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.247D-02 0.247D-01-0.159D+00 0.114D+01 + Coeff: -0.247D-02 0.247D-01-0.159D+00 0.114D+01 + Gap= 0.208 Goal= None Shift= 0.000 + RMSDP=9.92D-08 MaxDP=1.93D-06 DE=-1.91D-09 OVMax= 1.73D-06 + + Cycle 5 Pass 1 IDiag 1: + E=-0.833558629032985 Delta-E= -0.000000000004 Rises=F Damp=F + DIIS: error= 2.86D-08 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin=-0.833558629032985 IErMin= 5 ErrMin= 2.86D-08 + ErrMax= 2.86D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.13D-15 BMatP= 1.56D-12 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.342D-03-0.353D-02 0.232D-01-0.196D+00 0.118D+01 + Coeff: 0.342D-03-0.353D-02 0.232D-01-0.196D+00 0.118D+01 + Gap= 0.208 Goal= None Shift= 0.000 + RMSDP=6.84D-09 MaxDP=9.68D-08 DE=-4.08D-12 OVMax= 1.48D-07 + + SCF Done: E(RHF) = -0.833558629033 A.U. after 5 cycles + NFock= 5 Conv=0.68D-08 -V/T= 2.2608 + KE= 6.611085094269D-01 PE=-2.019334850211D+00 EE= 3.482753088878D-01 + Leave Link 502 at Fri Dec 4 13:07:22 2020, MaxMem= 33554432 cpu: 0.3 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) + Range of M.O.s used for correlation: 1 70 + NBasis= 70 NAE= 1 NBE= 1 NFC= 0 NFV= 0 + NROrb= 70 NOA= 1 NOB= 1 NVA= 69 NVB= 69 + + **** Warning!!: The largest alpha MO coefficient is 0.12375400D+02 + + Leave Link 801 at Fri Dec 4 13:07:22 2020, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l914.exe) + RHF ground state + Change in basis so generating new CIS guesses. + MDV= 33554432 DFT=F DoStab=F Mixed=F DoRPA=F DoScal=F NonHer=F + Keep R1, R2, and R3 ints in memory in canonical form, NReq=11207707. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 2485 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Making orbital integer symmetry assigments: + 40 initial guesses have been made. + Convergence on wavefunction: 0.001000000000000 + Davidson Disk Diagonalization: ConvIn= 1.00D-03 SkipCon=T Conv= 1.00D-03. + Max sub-space: 200 roots to seek: 40 dimension of matrix: 138 + Iteration 1 Dimension 40 NMult 0 NNew 40 + CISAX will form 40 AO SS matrices at one time. + NMat= 40 NSing= 40 JSym2X= 0. + New state 5 was old state 6 + New state 6 was old state 5 + Excitation Energies [eV] at current iteration: + Root 1 : 5.356209647387006 + Root 2 : 11.387450503409280 + Root 3 : 12.145712625862710 + Root 4 : 14.335337052820750 + Root 5 : 15.846659772130060 + Root 6 : 15.846659772130100 + Root 7 : 16.642287396903790 + Root 8 : 16.642287396903840 + Root 9 : 19.943566217558200 + Root 10 : 32.596420006549780 + Root 11 : 34.103510958099950 + Root 12 : 49.171807787606720 + Root 13 : 50.200738278785510 + Root 14 : 50.200738278786280 + Root 15 : 51.535120622090400 + Root 16 : 51.535120622090420 + Root 17 : 52.981723717363350 + Root 18 : 56.465600002659350 + Root 19 : 56.465600002659440 + Root 20 : 56.532104523687150 + Root 21 : 56.532110148509340 + Root 22 : 56.536250236322590 + Root 23 : 56.536250236322660 + Root 24 : 56.630133548824250 + Root 25 : 56.630133548824260 + Root 26 : 56.630357704207540 + Root 27 : 60.035359845961890 + Root 28 : 82.300858136754120 + Root 29 : 84.272886404504530 + Root 30 : 119.291130061045000 + Root 31 : 119.291130061046000 + Root 32 : 119.725919136183200 + Root 33 : 120.502575979006400 + Root 34 : 120.502575979008200 + Root 35 : 123.499815682641400 + Root 36 : 162.675581490730300 + Root 37 : 162.675581490730300 + Root 38 : 162.676736153509900 + Root 39 : 162.676736153510000 + Root 40 : 162.684744282258300 + Iteration 2 Dimension 62 NMult 40 NNew 22 + CISAX will form 22 AO SS matrices at one time. + NMat= 22 NSing= 22 JSym2X= 0. + Root 1 has converged. + Root 2 has converged. + Root 3 has converged. + Root 4 has converged. + New state 5 was old state 6 + Root 5 not converged, maximum delta is 0.326415074790257 + New state 6 was old state 5 + Root 6 not converged, maximum delta is 0.326415074790257 + New state 7 was old state 8 + Root 7 not converged, maximum delta is 0.237578882624905 + New state 8 was old state 7 + Root 8 not converged, maximum delta is 0.237578882624906 + Root 9 has converged. + Root 10 has converged. + Excitation Energies [eV] at current iteration: + Root 1 : 5.356173645477435 Change is -0.000036001909571 + Root 2 : 11.387403472299540 Change is -0.000047031109748 + Root 3 : 12.145659880630360 Change is -0.000052745232349 + Root 4 : 14.335324038046100 Change is -0.000013014774641 + Root 5 : 15.846653034982090 Change is -0.000006737148009 + Root 6 : 15.846653034982170 Change is -0.000006737147891 + Root 7 : 16.642279201431690 Change is -0.000008195472147 + Root 8 : 16.642279201431780 Change is -0.000008195472005 + Root 9 : 19.943553143506670 Change is -0.000013074051527 + Root 10 : 32.596306146500080 Change is -0.000113860049702 + Root 11 : 34.103387112389780 Change is -0.000123845710169 + Root 12 : 49.171747861460330 Change is -0.000059926146386 + Root 13 : 50.200675378856520 Change is -0.000062899929762 + Root 14 : 50.200675378856590 Change is -0.000062899928929 + Root 15 : 51.535055865339650 Change is -0.000064756750747 + Root 16 : 51.535055865339710 Change is -0.000064756750705 + Root 17 : 52.981628075629330 Change is -0.000095641734025 + Root 18 : 56.465480783613470 Change is -0.000119219045884 + Root 19 : 56.465480783613660 Change is -0.000119219045787 + Root 20 : 56.531974825977680 Change is -0.000129697709466 + Root 21 : 56.531974830054440 Change is -0.000135318454893 + Root 22 : 56.536112812338150 Change is -0.000137423984509 + Root 23 : 56.536112812338160 Change is -0.000137423984424 + Root 24 : 56.630003484600790 Change is -0.000130064223466 + Root 25 : 56.630003484600790 Change is -0.000130064223454 + Root 26 : 56.630221331924640 Change is -0.000136372282900 + Root 27 : 60.035240260955200 Change is -0.000119585006689 + Root 28 : 82.300207595578570 Change is -0.000650541175550 + Root 29 : 84.272244076322740 Change is -0.000642328181798 + Root 30 : 119.290700829882600 Change is -0.000429231162435 + Root 31 : 119.290700829883700 Change is -0.000429231162266 + Root 32 : 119.725494823719400 Change is -0.000424312463749 + Root 33 : 120.502141933721200 Change is -0.000434045285171 + Root 34 : 120.502141933722800 Change is -0.000434045285437 + Root 35 : 123.499390374733400 Change is -0.000425307908022 + Root 36 : 162.675580360579600 Change is -0.000001130150616 + Root 37 : 162.675580360579800 Change is -0.000001130150495 + Root 38 : 162.676735484835600 Change is -0.000000668674365 + Root 39 : 162.676735484835600 Change is -0.000000668674220 + Root 40 : 162.684743754825000 Change is -0.000000527433301 + Convergence achieved on expansion vectors. + *********************************************************************** + Excited states from singles matrix: + *********************************************************************** + + 1PDM for each excited state written to RWF 633 + Ground to excited state transition densities written to RWF 633 + Ground to excited state transition electric dipole moments (Au): + state X Y Z Dip. S. Osc. + 1 0.0000 0.0000 4.0030 16.0239 2.1027 + 2 0.0000 0.0000 0.0000 0.0000 0.0000 + 3 0.0000 0.0000 0.1788 0.0320 0.0095 + 4 0.0000 0.0000 0.0000 0.0000 0.0000 + 5 1.4140 0.5294 0.0000 2.2797 0.8851 + 6 -0.5294 1.4140 0.0000 2.2797 0.8851 + 7 0.0000 0.0000 0.0000 0.0000 0.0000 + 8 0.0000 0.0000 0.0000 0.0000 0.0000 + 9 0.0000 0.0000 0.8117 0.6588 0.3219 + 10 0.0000 0.0000 0.0000 0.0000 0.0000 + Ground to excited state transition velocity dipole moments (Au): + state X Y Z Dip. S. Osc. + 1 0.0000 0.0000 -0.1514 0.0229 0.0776 + 2 0.0000 0.0000 0.0000 0.0000 0.0000 + 3 0.0000 0.0000 0.1713 0.0293 0.0438 + 4 0.0000 0.0000 0.0000 0.0000 0.0000 + 5 -0.5428 -0.2032 0.0000 0.3360 0.3846 + 6 0.2032 -0.5428 0.0000 0.3360 0.3846 + 7 0.0000 0.0000 0.0000 0.0000 0.0000 + 8 0.0000 0.0000 0.0000 0.0000 0.0000 + 9 0.0000 0.0000 -0.4598 0.2114 0.1923 + 10 0.0000 0.0000 0.0000 0.0000 0.0000 + Ground to excited state transition magnetic dipole moments (Au): + state X Y Z + 1 0.0000 0.0000 0.0000 + 2 0.0000 0.0000 0.0000 + 3 0.0000 0.0000 0.0000 + 4 0.0000 0.0000 0.0000 + 5 0.5761 -1.5387 0.0000 + 6 1.5387 0.5761 0.0000 + 7 -0.8709 1.2284 0.0000 + 8 -1.2284 -0.8709 0.0000 + 9 0.0000 0.0000 0.0000 + 10 0.0000 0.0000 0.0000 + Ground to excited state transition velocity quadrupole moments (Au): + state XX YY ZZ XY XZ YZ + 1 0.0000 0.0000 -0.8582 0.0000 0.0000 0.0000 + 2 -0.7755 -0.7755 0.0374 0.0000 0.0000 0.0000 + 3 0.0000 0.0000 0.9709 0.0000 0.0000 0.0000 + 4 0.2353 0.2353 3.0715 0.0000 0.0000 0.0000 + 5 0.0000 0.0000 0.0000 0.0000 -1.5387 -0.5761 + 6 0.0000 0.0000 0.0000 0.0000 0.5761 -1.5387 + 7 0.0000 0.0000 0.0000 0.0000 1.4182 1.0054 + 8 0.0000 0.0000 0.0000 0.0000 -1.0054 1.4182 + 9 0.0000 0.0000 -2.6068 0.0000 0.0000 0.0000 + 10 0.0341 0.0341 0.5927 0.0000 0.0000 0.0000 + <0|del|b> * + <0|del|b> * + Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss) + state XX YY ZZ R(velocity) E-M Angle + 1 0.0000 0.0000 0.0000 0.0000 90.00 + 2 0.0000 0.0000 0.0000 0.0000 90.00 + 3 0.0000 0.0000 0.0000 0.0000 90.00 + 4 0.0000 0.0000 0.0000 0.0000 90.00 + 5 0.0000 0.0000 0.0000 0.0000 90.00 + 6 0.0000 0.0000 0.0000 0.0000 90.00 + 7 0.0000 0.0000 0.0000 0.0000 90.00 + 8 0.0000 0.0000 0.0000 0.0000 90.00 + 9 0.0000 0.0000 0.0000 0.0000 90.00 + 10 0.0000 0.0000 0.0000 0.0000 90.00 + 1/2[<0|r|b>* + (<0|rxdel|b>*)*] + Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss) + state XX YY ZZ R(length) + 1 0.0000 0.0000 0.0000 0.0000 + 2 0.0000 0.0000 0.0000 0.0000 + 3 0.0000 0.0000 0.0000 0.0000 + 4 0.0000 0.0000 0.0000 0.0000 + 5 -576.0432 576.0447 0.0000 0.0005 + 6 576.0447 -576.0432 0.0000 0.0005 + 7 0.0000 0.0000 0.0000 0.0000 + 8 0.0000 0.0000 0.0000 0.0000 + 9 0.0000 0.0000 0.0000 0.0000 + 10 0.0000 0.0000 0.0000 0.0000 + 1/2[<0|del|b>* + (<0|r|b>*)*] (Au) + state X Y Z Dip. S. Osc.(frdel) + 1 0.0000 0.0000 -0.6060 0.6060 0.4040 + 2 0.0000 0.0000 0.0000 0.0000 0.0000 + 3 0.0000 0.0000 0.0306 -0.0306 -0.0204 + 4 0.0000 0.0000 0.0000 0.0000 0.0000 + 5 -0.7676 -0.1076 0.0000 0.8752 0.5834 + 6 -0.1076 -0.7676 0.0000 0.8752 0.5834 + 7 0.0000 0.0000 0.0000 0.0000 0.0000 + 8 0.0000 0.0000 0.0000 0.0000 0.0000 + 9 0.0000 0.0000 -0.3732 0.3732 0.2488 + 10 0.0000 0.0000 0.0000 0.0000 0.0000 + + Excitation energies and oscillator strengths: + + Excited state symmetry could not be determined. + Excited State 1: Singlet-?Sym 5.3562 eV 231.48 nm f=2.1027 =0.000 + 1 -> 2 0.69636 + 1 -> 4 -0.11858 + + Excited state symmetry could not be determined. + Excited State 2: Singlet-?Sym 11.3874 eV 108.88 nm f=0.0000 =0.000 + 1 -> 3 0.70295 + + Excited state symmetry could not be determined. + Excited State 3: Singlet-?Sym 12.1457 eV 102.08 nm f=0.0095 =0.000 + 1 -> 2 0.11781 + 1 -> 4 0.69659 + + Excited state symmetry could not be determined. + Excited State 4: Singlet-?Sym 14.3353 eV 86.49 nm f=0.0000 =0.000 + 1 -> 5 0.70297 + + Excited state symmetry could not be determined. + Excited State 5: Singlet-?Sym 15.8467 eV 78.24 nm f=0.8851 =0.000 + 1 -> 6 0.55881 + 1 -> 7 0.43323 + + Excited state symmetry could not be determined. + Excited State 6: Singlet-?Sym 15.8467 eV 78.24 nm f=0.8851 =0.000 + 1 -> 6 -0.43323 + 1 -> 7 0.55881 + + Excited state symmetry could not be determined. + Excited State 7: Singlet-?Sym 16.6423 eV 74.50 nm f=0.0000 =0.000 + 1 -> 8 0.70159 + + Excited state symmetry could not be determined. + Excited State 8: Singlet-?Sym 16.6423 eV 74.50 nm f=0.0000 =0.000 + 1 -> 9 0.70159 + + Excited state symmetry could not be determined. + Excited State 9: Singlet-?Sym 19.9436 eV 62.17 nm f=0.3219 =0.000 + 1 -> 10 0.70573 + + Excited state symmetry could not be determined. + Excited State 10: Singlet-?Sym 32.5963 eV 38.04 nm f=0.0000 =0.000 + 1 -> 11 0.70691 + This state for optimization and/or second-order correction. + Total Energy, E(CIS) = 0.364333632295 + Copying the excited state density for this state as the 1-particle RhoCI density. + SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 10 LETran= 190. + Leave Link 914 at Fri Dec 4 13:07:27 2020, MaxMem= 33554432 cpu: 0.7 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) + Windowed orbitals will be sorted by symmetry type. + Range of M.O.s used for correlation: 1 70 + NBasis= 70 NAE= 1 NBE= 1 NFC= 0 NFV= 0 + NROrb= 70 NOA= 1 NOB= 1 NVA= 69 NVB= 69 + + **** Warning!!: The largest alpha MO coefficient is 0.12375400D+02 + + Leave Link 801 at Fri Dec 4 13:07:27 2020, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe) + Closed-shell transformation, MDV= 33554432 ITran=4 ISComp=1. + Semi-Direct transformation. + ModeAB= 2 MOrb= 1 LenV= 33276245 + LASXX= 166635 LTotXX= 166635 LenRXX= 166635 + LTotAB= 173881 MaxLAS= 173950 LenRXY= 173950 + NonZer= 333270 LenScr= 917504 LnRSAI= 0 + LnScr1= 0 LExtra= 0 Total= 1258089 + MaxDsk= -1 SrtSym= F ITran= 4 + DoSDTr: NPSUse= 1 + JobTyp=0 Pass 1: I= 1 to 1. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Complete sort for second half transformation. + Second half transformation complete. + Spin components of T(2) and E(2): + alpha-alpha T2 = 0.0000000000D+00 E2= 0.0000000000D+00 + alpha-beta T2 = 0.1885953140D+00 E2= -0.9575040987D-01 + beta-beta T2 = 0.0000000000D+00 E2= 0.0000000000D+00 + ANorm= 0.1090227185D+01 + E2 = -0.9575040987D-01 EUMP2 = -0.92930903890445D+00 + Leave Link 804 at Fri Dec 4 13:07:28 2020, MaxMem= 33554432 cpu: 0.3 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe) + CIDS: MDV= 33554432. + IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0 + Using DD3R+UMP44R for 1st iteration, S=T. + Using DD4RQ for 2nd and later iterations. + Keep R2 and R3 ints in memory in canonical form, NReq=8119048. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 2485 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Coupled Cluster theory with single and double substitutions + =========================================================== + Iterations= 50 Convergence= 0.100D-07 + Iteration Nr. 1 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + MP4(R+Q)= 0.18058079D-01 + Maximum subspace dimension= 5 + Norm of the A-vectors is 2.3846643D-01 conv= 1.00D-06. + RLE energy= -0.1433417115 + E3= -0.50227134D-01 EUMP3= -0.97953617268D+00 + E4(DQ)= -0.27155778D-01 UMP4(DQ)= -0.10066919508D+01 + E4(SDQ)= -0.36107901D-01 UMP4(SDQ)= -0.10156440739D+01 + VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: + DE(Corr)= -0.12754303 E(Corr)= -0.96110165504 + NORM(A)= 0.12623240D+01 + Iteration Nr. 2 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Norm of the A-vectors is 1.0052514D-01 conv= 1.00D-06. + RLE energy= -0.1833802784 + DE(Corr)= -0.16316650 E(CORR)= -0.99672512696 Delta=-3.56D-02 + NORM(A)= 0.14133628D+01 + Iteration Nr. 3 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Norm of the A-vectors is 8.2832715D-02 conv= 1.00D-06. + RLE energy= -0.1574852242 + DE(Corr)= -0.16861999 E(CORR)= -1.0021786158 Delta=-5.45D-03 + NORM(A)= 0.13082571D+01 + Iteration Nr. 4 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Norm of the A-vectors is 4.4002435D-02 conv= 1.00D-06. + RLE energy= -0.1709161306 + DE(Corr)= -0.16533618 E(CORR)= -0.99889481269 Delta= 3.28D-03 + NORM(A)= 0.13624511D+01 + Iteration Nr. 5 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Norm of the A-vectors is 1.5962073D-02 conv= 1.00D-06. + RLE energy= -0.1674719406 + DE(Corr)= -0.16827297 E(CORR)= -1.0018315964 Delta=-2.94D-03 + NORM(A)= 0.13477243D+01 + Iteration Nr. 6 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Norm of the A-vectors is 3.5175216D-04 conv= 1.00D-06. + RLE energy= -0.1675586890 + DE(Corr)= -0.16751320 E(CORR)= -1.0010718328 Delta= 7.60D-04 + NORM(A)= 0.13481209D+01 + Iteration Nr. 7 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Norm of the A-vectors is 3.6848705D-05 conv= 1.00D-06. + RLE energy= -0.1675443941 + DE(Corr)= -0.16755428 E(CORR)= -1.0011129065 Delta=-4.11D-05 + NORM(A)= 0.13480617D+01 + Iteration Nr. 8 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Norm of the A-vectors is 4.7442892D-05 conv= 1.00D-06. + RLE energy= -0.1675567898 + DE(Corr)= -0.16755266 E(CORR)= -1.0011112918 Delta= 1.61D-06 + NORM(A)= 0.13481121D+01 + Iteration Nr. 9 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Norm of the A-vectors is 1.1220938D-05 conv= 1.00D-06. + RLE energy= -0.1675539185 + DE(Corr)= -0.16755479 E(CORR)= -1.0011134215 Delta=-2.13D-06 + NORM(A)= 0.13481006D+01 + Iteration Nr. 10 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Norm of the A-vectors is 2.4561020D-06 conv= 1.00D-06. + RLE energy= -0.1675544653 + DE(Corr)= -0.16755436 E(CORR)= -1.0011129862 Delta= 4.35D-07 + NORM(A)= 0.13481028D+01 + Iteration Nr. 11 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Norm of the A-vectors is 1.5206861D-07 conv= 1.00D-06. + RLE energy= -0.1675544510 + DE(Corr)= -0.16755444 E(CORR)= -1.0011130729 Delta=-8.67D-08 + NORM(A)= 0.13481027D+01 + Iteration Nr. 12 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Norm of the A-vectors is 7.4761678D-08 conv= 1.00D-06. + RLE energy= -0.1675544391 + DE(Corr)= -0.16755444 E(CORR)= -1.0011130681 Delta= 4.78D-09 + NORM(A)= 0.13481027D+01 + CI/CC converged in 12 iterations to DelEn= 4.78D-09 Conv= 1.00D-08 ErrA1= 7.48D-08 Conv= 1.00D-06 + Dominant configurations: + *********************** + Spin Case I J A B Value + AA 1 3 0.148664D+00 + ABAB 1 1 2 2 -0.848021D+00 + ABAB 1 1 2 4 -0.147161D+00 + ABAB 1 1 4 2 -0.147161D+00 + Largest amplitude= 8.48D-01 + + Z-AMPLITUDE ITERATIONS + + + ====================================== + + EOM-CCSD + + ====================================== + + Processing Closed Shell Singlets + + ***************************************************** + Starting Irrep 1 + Dimension of the space: + Singles AA= 69, Singles BB= 69, Doubles AA= 0, + Doubles AB= 4761, Doubles BB= 0, Total= 4830 + EnOnly = T DoTwo = F, DoSame = F, DoRgt = T, DoLft = F, DoTrip = F, + MSek = 10, InMSek = 10, MConv = 10, MaxMI = 200, Conv = 1.00D-05 + + Right Eigenvector. + + Vector Nr. 1 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 2 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 3 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 4 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 5 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 6 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 7 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 8 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 9 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 10 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 10, NOld= 0, NNew= 10 + Right eigenvalues (eV) at iteration 1 + Root 1 = 10.113875563774 + Root 2 = 15.635594570571 + Root 3 = 16.848231362609 + Root 4 = 18.646171941627 + Root 5 = 20.217638331440 + Root 6 = 20.217638331440 + Root 7 = 21.053520902690 + Root 8 = 21.053520902690 + Root 9 = 24.411268050897 + Root 10 = 37.193027662484 + Right complex eigenvalues found among the MSek states: 2 + Norms of the Right Residuals + Root I= 1 Norm= 4.27D-01 Max= 7.75D-02 + Root I= 2 Norm= 4.64D-01 Max= 1.86D-01 + Root I= 3 Norm= 4.79D-01 Max= 1.37D-01 + Root I= 4 Norm= 3.25D-01 Max= 1.45D-01 + Root I= 5 Norm= 3.65D-01 Max= 1.40D-01 + Root I= 6 Norm= 3.65D-01 Max= 1.68D-01 + Root I= 7 Norm= 3.71D-01 Max= 1.46D-01 + Root I= 8 Norm= 3.67D-01 Max= 1.29D-01 + Root I= 9 Norm= 4.01D-01 Max= 1.56D-01 + Root I= 10 Norm= 5.63D-01 Max= 1.96D-01 + Root I= 11 Norm= 8.53D-01 Max= 7.59D-01 + Root I= 12 Norm= 8.53D-01 Max= 6.57D-01 + New vectors created: 12 + + Right Eigenvector. + + Vector Nr. 11 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 12 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 13 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 14 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 15 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 16 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 17 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 18 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 19 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 20 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 21 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 22 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 22, NOld= 10, NNew= 12 + Right eigenvalues (eV) at iteration 2 + Root 1 = 8.640652614829 + Root 2 = 11.034423010393 + Root 3 = 13.297356049272 + Root 4 = 14.289064057641 + Root 5 = 16.663013487276 + Root 6 = 16.663013487276 + Root 7 = 16.665201569358 + Root 8 = 16.665201569358 + Root 9 = 16.851076053478 + Root 10 = 17.072027918601 + Right complex eigenvalues found among the MSek states: 2 + Norms of the Right Residuals + Root I= 1 Norm= 1.58D-01 Max= 4.32D-02 + Root I= 2 Norm= 3.16D-01 Max= 9.15D-02 + Root I= 3 Norm= 1.97D-01 Max= 6.64D-02 + Root I= 4 Norm= 3.35D-01 Max= 9.53D-02 + Root I= 5 Norm= 1.11D-01 Max= 5.95D-02 + Root I= 6 Norm= 1.11D-01 Max= 4.55D-02 + Root I= 7 Norm= 2.19D-01 Max= 4.63D-02 + Root I= 8 Norm= 2.19D-01 Max= 4.79D-02 + Root I= 9 Norm= 1.67D-01 Max= 3.15D-02 + Root I= 10 Norm= 2.32D-01 Max= 5.31D-02 + Root I= 11 Norm= 7.18D-01 Max= 4.26D-01 + Root I= 12 Norm= 7.18D-01 Max= 4.64D-01 + New vectors created: 12 + + Right Eigenvector. + + Vector Nr. 23 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 24 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 25 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 26 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 27 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 28 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 29 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 30 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 31 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 32 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 33 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 34 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 34, NOld= 22, NNew= 12 + Right eigenvalues (eV) at iteration 3 + Root 1 = 8.541472031701 + Root 2 = 8.917781486826 + Root 3 = 12.984204509897 + Root 4 = 13.267423101888 + Root 5 = 16.260874735768 + Root 6 = 16.260874735768 + Root 7 = 16.439187671326 + Root 8 = 16.439187671326 + Root 9 = 16.462097332384 + Root 10 = 16.537231225252 + Right complex eigenvalues found among the MSek states: 2 + Norms of the Right Residuals + Root I= 1 Norm= 2.91D-02 Max= 6.77D-03 + Root I= 2 Norm= 1.61D-01 Max= 2.57D-02 + Root I= 3 Norm= 4.27D-02 Max= 9.47D-03 + Root I= 4 Norm= 1.03D-01 Max= 2.03D-02 + Root I= 5 Norm= 4.64D-02 Max= 9.34D-03 + Root I= 6 Norm= 4.47D-02 Max= 9.34D-03 + Root I= 7 Norm= 2.71D-02 Max= 7.35D-03 + Root I= 8 Norm= 2.71D-02 Max= 8.65D-03 + Root I= 9 Norm= 3.90D-02 Max= 6.77D-03 + Root I= 10 Norm= 9.02D-02 Max= 1.32D-02 + Root I= 11 Norm= 6.66D-01 Max= 3.94D-01 + Root I= 12 Norm= 6.66D-01 Max= 4.26D-01 + New vectors created: 12 + + Right Eigenvector. + + Vector Nr. 35 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 36 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 37 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 38 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 39 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 40 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 41 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 42 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 43 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 44 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 45 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 46 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 46, NOld= 34, NNew= 12 + Right eigenvalues (eV) at iteration 4 + Root 1 = 8.540697623017 + Root 2 = 8.624367747035 + Root 3 = 12.975023105543 + Root 4 = 13.136079508677 + Root 5 = 16.233980826444 + Root 6 = 16.233980826444 + Root 7 = 16.418518972683 + Root 8 = 16.418518972683 + Root 9 = 16.441313739503 + Root 10 = 16.482209790274 + Right complex eigenvalues found among the MSek states: 2 + Norms of the Right Residuals + Root I= 1 Norm= 3.83D-03 Max= 9.57D-04 + Root I= 2 Norm= 2.44D-02 Max= 4.05D-03 + Root I= 3 Norm= 5.98D-03 Max= 1.46D-03 + Root I= 4 Norm= 2.67D-02 Max= 6.28D-03 + Root I= 5 Norm= 1.40D-02 Max= 2.37D-03 + Root I= 6 Norm= 1.39D-02 Max= 2.89D-03 + Root I= 7 Norm= 5.93D-03 Max= 1.34D-03 + Root I= 8 Norm= 5.93D-03 Max= 1.28D-03 + Root I= 9 Norm= 8.29D-03 Max= 1.81D-03 + Root I= 10 Norm= 1.75D-02 Max= 2.97D-03 + Root I= 11 Norm= 6.24D-01 Max= 3.30D-01 + Root I= 12 Norm= 6.24D-01 Max= 3.31D-01 + New vectors created: 12 + + Right Eigenvector. + + Vector Nr. 47 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 48 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 49 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 50 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 51 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 52 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 53 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 54 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 55 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 56 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 57 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 58 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 58, NOld= 46, NNew= 12 + Right eigenvalues (eV) at iteration 5 + Root 1 = 8.540780002350 + Root 2 = 8.610330057848 + Root 3 = 12.972142637229 + Root 4 = 13.108368264527 + Root 5 = 16.220576246950 + Root 6 = 16.220576246950 + Root 7 = 16.415474052081 + Root 8 = 16.415474052081 + Root 9 = 16.435515871833 + Root 10 = 16.470155369296 + Right complex eigenvalues found among the MSek states: 2 + Norms of the Right Residuals + Root I= 1 Norm= 5.46D-04 Max= 6.64D-05 + Root I= 2 Norm= 3.60D-03 Max= 6.70D-04 + Root I= 3 Norm= 1.01D-03 Max= 1.99D-04 + Root I= 4 Norm= 6.36D-03 Max= 1.62D-03 + Root I= 5 Norm= 2.74D-03 Max= 5.29D-04 + Root I= 6 Norm= 2.74D-03 Max= 4.74D-04 + Root I= 7 Norm= 1.14D-03 Max= 2.74D-04 + Root I= 8 Norm= 1.14D-03 Max= 2.36D-04 + Root I= 9 Norm= 1.98D-03 Max= 2.64D-04 + Root I= 10 Norm= 4.72D-03 Max= 8.80D-04 + Root I= 11 Norm= 7.14D-01 Max= 4.58D-01 + Root I= 12 Norm= 7.14D-01 Max= 3.79D-01 + New vectors created: 12 + + Right Eigenvector. + + Vector Nr. 59 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 60 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 61 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 62 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 63 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 64 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 65 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 66 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 67 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 68 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 69 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 70 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 70, NOld= 58, NNew= 12 + Right eigenvalues (eV) at iteration 6 + Root 1 = 8.540779709004 + Root 2 = 8.609160606888 + Root 3 = 12.971681703151 + Root 4 = 13.105836308201 + Root 5 = 16.219973088819 + Root 6 = 16.219973088820 + Root 7 = 16.415365869330 + Root 8 = 16.415365869330 + Root 9 = 16.435125687333 + Root 10 = 16.467008791168 + Norms of the Right Residuals + Root I= 1 Norm= 6.10D-05 Max= 1.02D-05 + Root I= 2 Norm= 6.06D-04 Max= 1.52D-04 + Root I= 3 Norm= 1.59D-04 Max= 2.37D-05 + Root I= 4 Norm= 1.20D-03 Max= 2.40D-04 + Root I= 5 Norm= 3.79D-04 Max= 5.02D-05 + Root I= 6 Norm= 3.86D-04 Max= 5.58D-05 + Root I= 7 Norm= 1.22D-04 Max= 2.08D-05 + Root I= 8 Norm= 1.22D-04 Max= 2.39D-05 + Root I= 9 Norm= 3.10D-04 Max= 5.06D-05 + Root I= 10 Norm= 1.13D-03 Max= 2.83D-04 + New vectors created: 10 + + Right Eigenvector. + + Vector Nr. 71 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 72 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 73 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 74 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 75 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 76 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 77 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 78 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 79 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 80 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 80, NOld= 70, NNew= 10 + Right eigenvalues (eV) at iteration 7 + Root 1 = 8.540779791938 + Root 2 = 8.609104876155 + Root 3 = 12.971644880774 + Root 4 = 13.105656505103 + Root 5 = 16.219931022988 + Root 6 = 16.219931022994 + Root 7 = 16.415408691806 + Root 8 = 16.415408691806 + Root 9 = 16.435123922088 + Root 10 = 16.466599480503 + Norms of the Right Residuals + Root I= 1 Norm= 6.03D-06 Max= 1.07D-06 + Root I= 2 Norm= 5.10D-05 Max= 1.25D-05 + Root I= 3 Norm= 1.63D-05 Max= 3.04D-06 + Root I= 4 Norm= 1.22D-04 Max= 2.18D-05 + Root I= 5 Norm= 6.40D-05 Max= 8.97D-06 + Root I= 6 Norm= 6.39D-05 Max= 8.24D-06 + Root I= 7 Norm= 2.34D-05 Max= 4.42D-06 + Root I= 8 Norm= 2.34D-05 Max= 4.29D-06 + Root I= 9 Norm= 3.57D-05 Max= 5.89D-06 + Root I= 10 Norm= 1.41D-04 Max= 3.35D-05 + New vectors created: 9 + + Right Eigenvector. + + Vector Nr. 81 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 82 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 83 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 84 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 85 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 86 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 87 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 88 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 89 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 89, NOld= 80, NNew= 9 + Right eigenvalues (eV) at iteration 8 + Root 1 = 8.540779749425 + Root 2 = 8.609109100585 + Root 3 = 12.971644603981 + Root 4 = 13.105653545909 + Root 5 = 16.219924871677 + Root 6 = 16.219924871822 + Root 7 = 16.415410014932 + Root 8 = 16.415410014932 + Root 9 = 16.435120315890 + Root 10 = 16.466608594915 + Right complex eigenvalues found among the MSek states: 2 + Norms of the Right Residuals + Root I= 1 Norm= 3.83D-06 Max= 8.49D-07 + Root I= 2 Norm= 6.33D-06 Max= 9.00D-07 + Root I= 3 Norm= 1.89D-06 Max= 4.15D-07 + Root I= 4 Norm= 1.63D-05 Max= 2.57D-06 + Root I= 5 Norm= 5.51D-06 Max= 8.48D-07 + Root I= 6 Norm= 5.51D-06 Max= 1.07D-06 + Root I= 7 Norm= 3.58D-06 Max= 6.80D-07 + Root I= 8 Norm= 3.58D-06 Max= 6.97D-07 + Root I= 9 Norm= 4.67D-06 Max= 1.07D-06 + Root I= 10 Norm= 2.12D-05 Max= 2.86D-06 + Root I= 11 Norm= 6.30D-01 Max= 3.34D-01 + Root I= 12 Norm= 6.29D-01 Max= 3.31D-01 + New vectors created: 10 + + Right Eigenvector. + + Vector Nr. 90 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 91 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 92 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 93 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 94 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 95 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 96 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 97 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 98 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 99 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 99, NOld= 89, NNew= 10 + Right eigenvalues (eV) at iteration 9 + Root 1 = 8.540779761168 + Root 2 = 8.609109295195 + Root 3 = 12.971644554098 + Root 4 = 13.105653369799 + Root 5 = 16.219924214167 + Root 6 = 16.219924214167 + Root 7 = 16.415410063962 + Root 8 = 16.415410063962 + Root 9 = 16.435120366023 + Root 10 = 16.466609871250 + Norms of the Right Residuals + Root I= 1 Norm= 3.84D-06 Max= 9.03D-07 + Root I= 2 Norm= 7.64D-07 Max= 1.29D-07 + Root I= 3 Norm= 1.86D-06 Max= 4.44D-07 + Root I= 4 Norm= 2.17D-06 Max= 4.38D-07 + Root I= 5 Norm= 1.40D-06 Max= 2.72D-07 + Root I= 6 Norm= 1.87D-06 Max= 3.37D-07 + Root I= 7 Norm= 5.84D-07 Max= 9.74D-08 + Root I= 8 Norm= 5.64D-07 Max= 1.09D-07 + Root I= 9 Norm= 4.90D-07 Max= 9.50D-08 + Root I= 10 Norm= 2.88D-06 Max= 5.70D-07 + New vectors created: 4 + + Right Eigenvector. + + Vector Nr. 100 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 101 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 102 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 103 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 103, NOld= 99, NNew= 4 + Right eigenvalues (eV) at iteration 10 + Root 1 = 8.540779761167 + Root 2 = 8.609109295195 + Root 3 = 12.971644554098 + Root 4 = 13.105653369799 + Root 5 = 16.219924076374 + Root 6 = 16.219924078472 + Root 7 = 16.415410013399 + Root 8 = 16.415410016746 + Root 9 = 16.435120366023 + Root 10 = 16.466609871250 + Norms of the Right Residuals + Root I= 1 Norm= 3.84D-06 Max= 9.03D-07 + Root I= 2 Norm= 7.64D-07 Max= 1.29D-07 + Root I= 3 Norm= 1.86D-06 Max= 4.44D-07 + Root I= 4 Norm= 2.17D-06 Max= 4.38D-07 + Root I= 5 Norm= 2.26D-07 Max= 2.85D-08 + Root I= 6 Norm= 1.78D-07 Max= 2.88D-08 + Root I= 7 Norm= 1.30D-07 Max= 2.01D-08 + Root I= 8 Norm= 2.17D-07 Max= 3.19D-08 + Root I= 9 Norm= 4.90D-07 Max= 9.50D-08 + Root I= 10 Norm= 2.88D-06 Max= 5.70D-07 + New vectors created: 4 + + Right Eigenvector. + + Vector Nr. 104 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 105 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 106 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 107 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 107, NOld= 103, NNew= 4 + Right eigenvalues (eV) at iteration 11 + Root 1 = 8.540779761168 + Root 2 = 8.609109295195 + Root 3 = 12.971644554098 + Root 4 = 13.105653369799 + Root 5 = 16.219924048478 + Root 6 = 16.219924048825 + Root 7 = 16.415410010501 + Root 8 = 16.415410012791 + Root 9 = 16.435120366023 + Root 10 = 16.466609871250 + Norms of the Right Residuals + Root I= 1 Norm= 3.84D-06 Max= 9.03D-07 + Root I= 2 Norm= 7.64D-07 Max= 1.29D-07 + Root I= 3 Norm= 1.86D-06 Max= 4.44D-07 + Root I= 4 Norm= 2.17D-06 Max= 4.38D-07 + Root I= 5 Norm= 2.57D-07 Max= 5.99D-08 + Root I= 6 Norm= 2.22D-07 Max= 4.48D-08 + Root I= 7 Norm= 1.66D-07 Max= 3.16D-08 + Root I= 8 Norm= 1.83D-07 Max= 3.39D-08 + Root I= 9 Norm= 4.90D-07 Max= 9.50D-08 + Root I= 10 Norm= 2.88D-06 Max= 5.70D-07 + New vectors created: 4 + + Right Eigenvector. + + Vector Nr. 108 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 109 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 110 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 111 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 111, NOld= 107, NNew= 4 + Right eigenvalues (eV) at iteration 12 + Root 1 = 8.540779761168 + Root 2 = 8.609109295195 + Root 3 = 12.971644554099 + Root 4 = 13.105653369799 + Root 5 = 16.219924048059 + Root 6 = 16.219924050254 + Root 7 = 16.415410010581 + Root 8 = 16.415410011565 + Root 9 = 16.435120366023 + Root 10 = 16.466609871250 + Norms of the Right Residuals + Root I= 1 Norm= 3.84D-06 Max= 9.03D-07 + Root I= 2 Norm= 7.64D-07 Max= 1.29D-07 + Root I= 3 Norm= 1.86D-06 Max= 4.44D-07 + Root I= 4 Norm= 2.17D-06 Max= 4.38D-07 + Root I= 5 Norm= 9.52D-08 Max= 1.82D-08 + Root I= 6 Norm= 8.90D-08 Max= 1.47D-08 + Root I= 7 Norm= 2.11D-07 Max= 3.28D-08 + Root I= 8 Norm= 2.05D-07 Max= 2.90D-08 + Root I= 9 Norm= 4.90D-07 Max= 9.50D-08 + Root I= 10 Norm= 2.88D-06 Max= 5.70D-07 + New vectors created: 3 + + Right Eigenvector. + + Vector Nr. 112 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 113 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 114 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 114, NOld= 111, NNew= 3 + Right eigenvalues (eV) at iteration 13 + Root 1 = 8.540779761168 + Root 2 = 8.609109295195 + Root 3 = 12.971644554098 + Root 4 = 13.105653369799 + Root 5 = 16.219924049073 + Root 6 = 16.219924052171 + Root 7 = 16.415410010617 + Root 8 = 16.415410010617 + Root 9 = 16.435120366023 + Root 10 = 16.466609871250 + Norms of the Right Residuals + Root I= 1 Norm= 3.84D-06 Max= 9.03D-07 + Root I= 2 Norm= 7.64D-07 Max= 1.29D-07 + Root I= 3 Norm= 1.86D-06 Max= 4.44D-07 + Root I= 4 Norm= 2.17D-06 Max= 4.38D-07 + Root I= 5 Norm= 8.31D-08 Max= 1.70D-08 + Root I= 6 Norm= 9.80D-08 Max= 1.41D-08 + Root I= 7 Norm= 1.10D-07 Max= 2.07D-08 + Root I= 8 Norm= 1.26D-07 Max= 1.98D-08 + Root I= 9 Norm= 4.90D-07 Max= 9.50D-08 + Root I= 10 Norm= 2.88D-06 Max= 5.70D-07 + New vectors created: 0 + Final Eigenvalues for Irrep 1: + Root Hartree eV nm + 1 0.313867894590 8.540779761168 145.167292693484 + 2 0.316378958870 8.609109295195 144.015116187689 + 3 0.476699186657 12.971644554098 95.580931951167 + 4 0.481623920231 13.105653369799 94.603591323198 + 5 0.596071266799 16.219924049073 76.439437796927 + 6 0.596071266913 16.219924052171 76.439437782327 + 7 0.603255244010 16.415410010617 75.529144542724 + 8 0.603255244010 16.415410010617 75.529144542724 + 9 0.603979586275 16.435120366023 75.438563746886 + 10 0.605136804349 16.466609871250 75.294300716062 + + ============================================== + + EOM-CCSD transition properties + + ============================================== + + Excitation energies and oscillator strengths: + + ---------------------------------------------- + Excited State 1: Singlet-A 8.5408 eV 145.17 nm f=? + Right Eigenvector + Alpha Singles Amplitudes + I SymI A SymA Value + 1 1 2 1 -0.645227 + Beta Singles Amplitudes + I SymI A SymA Value + 1 1 2 1 -0.645227 + Alpha-Beta Doubles Amplitudes + I SymI J SymJ A SymA B SymB Value + 1 1 1 1 2 1 3 1 0.243107 + 1 1 1 1 2 1 5 1 0.113059 + 1 1 1 1 3 1 2 1 0.243107 + 1 1 1 1 5 1 2 1 0.113059 + + ---------------------------------------------- + Excited State 2: Singlet-A 8.6091 eV 144.02 nm f=? + Right Eigenvector + Alpha Singles Amplitudes + I SymI A SymA Value + 1 1 3 1 -0.214289 + Beta Singles Amplitudes + I SymI A SymA Value + 1 1 3 1 -0.214289 + Alpha-Beta Doubles Amplitudes + I SymI J SymJ A SymA B SymB Value + 1 1 1 1 2 1 2 1 0.934897 + + ---------------------------------------------- + Excited State 3: Singlet-A 12.9716 eV 95.58 nm f=? + Right Eigenvector + Alpha Singles Amplitudes + I SymI A SymA Value + 1 1 4 1 0.528217 + Beta Singles Amplitudes + I SymI A SymA Value + 1 1 4 1 0.528217 + Alpha-Beta Doubles Amplitudes + I SymI J SymJ A SymA B SymB Value + 1 1 1 1 2 1 3 1 -0.435244 + 1 1 1 1 2 1 5 1 0.123714 + 1 1 1 1 3 1 2 1 -0.435244 + 1 1 1 1 5 1 2 1 0.123714 + + ---------------------------------------------- + Excited State 4: Singlet-A 13.1057 eV 94.60 nm f=? + Right Eigenvector + Alpha Singles Amplitudes + I SymI A SymA Value + 1 1 3 1 0.478260 + 1 1 5 1 -0.100903 + Beta Singles Amplitudes + I SymI A SymA Value + 1 1 3 1 0.478260 + 1 1 5 1 -0.100903 + Alpha-Beta Doubles Amplitudes + I SymI J SymJ A SymA B SymB Value + 1 1 1 1 2 1 2 1 0.259566 + 1 1 1 1 2 1 4 1 -0.452417 + 1 1 1 1 4 1 2 1 -0.452417 + 1 1 1 1 4 1 4 1 -0.176818 + + ---------------------------------------------- + Excited State 5: Singlet-A 16.2199 eV 76.44 nm f=? + Right Eigenvector + Alpha Singles Amplitudes + I SymI A SymA Value + 1 1 8 1 0.238021 + 1 1 9 1 -0.427079 + Beta Singles Amplitudes + I SymI A SymA Value + 1 1 8 1 0.238021 + 1 1 9 1 -0.427079 + Alpha-Beta Doubles Amplitudes + I SymI J SymJ A SymA B SymB Value + 1 1 1 1 2 1 6 1 -0.483999 + 1 1 1 1 2 1 7 1 0.133364 + 1 1 1 1 6 1 2 1 -0.483999 + 1 1 1 1 7 1 2 1 0.133364 + + ---------------------------------------------- + Excited State 6: Singlet-A 16.2199 eV 76.44 nm f=? + Right Eigenvector + Alpha Singles Amplitudes + I SymI A SymA Value + 1 1 8 1 -0.481243 + Beta Singles Amplitudes + I SymI A SymA Value + 1 1 8 1 -0.481243 + Alpha-Beta Doubles Amplitudes + I SymI J SymJ A SymA B SymB Value + 1 1 1 1 2 1 6 1 0.283383 + 1 1 1 1 2 1 7 1 0.414409 + 1 1 1 1 6 1 2 1 0.283383 + 1 1 1 1 7 1 2 1 0.414409 + + ---------------------------------------------- + Excited State 7: Singlet-A 16.4154 eV 75.53 nm f=? + Right Eigenvector + Alpha Singles Amplitudes + I SymI A SymA Value + 1 1 6 1 -0.200490 + 1 1 7 1 0.502235 + Beta Singles Amplitudes + I SymI A SymA Value + 1 1 6 1 -0.200490 + 1 1 7 1 0.502235 + Alpha-Beta Doubles Amplitudes + I SymI J SymJ A SymA B SymB Value + 1 1 1 1 2 1 8 1 -0.179461 + 1 1 1 1 2 1 9 1 -0.408803 + 1 1 1 1 8 1 2 1 -0.179461 + 1 1 1 1 9 1 2 1 -0.408803 + + ---------------------------------------------- + Excited State 8: Singlet-A 16.4154 eV 75.53 nm f=? + Right Eigenvector + Alpha Singles Amplitudes + I SymI A SymA Value + 1 1 6 1 0.417500 + 1 1 7 1 0.343701 + Beta Singles Amplitudes + I SymI A SymA Value + 1 1 6 1 0.417500 + 1 1 7 1 0.343701 + Alpha-Beta Doubles Amplitudes + I SymI J SymJ A SymA B SymB Value + 1 1 1 1 2 1 8 1 -0.444013 + 1 1 1 1 8 1 2 1 -0.444013 + + ---------------------------------------------- + Excited State 9: Singlet-A 16.4351 eV 75.44 nm f=? + Right Eigenvector + Alpha Singles Amplitudes + I SymI A SymA Value + 1 1 2 1 0.130313 + 1 1 10 1 -0.337006 + Beta Singles Amplitudes + I SymI A SymA Value + 1 1 2 1 0.130313 + 1 1 10 1 -0.337006 + Alpha-Beta Doubles Amplitudes + I SymI J SymJ A SymA B SymB Value + 1 1 1 1 2 1 3 1 0.191795 + 1 1 1 1 2 1 5 1 0.563445 + 1 1 1 1 3 1 2 1 0.191795 + 1 1 1 1 5 1 2 1 0.563445 + + ---------------------------------------------- + Excited State 10: Singlet-A 16.4666 eV 75.29 nm f=? + Right Eigenvector + Alpha Singles Amplitudes + I SymI A SymA Value + 1 1 3 1 -0.162843 + 1 1 5 1 -0.584275 + Beta Singles Amplitudes + I SymI A SymA Value + 1 1 3 1 -0.162843 + 1 1 5 1 -0.584275 + Alpha-Beta Doubles Amplitudes + I SymI J SymJ A SymA B SymB Value + 1 1 1 1 2 1 2 1 -0.215086 + 1 1 1 1 2 1 4 1 -0.106359 + 1 1 1 1 2 1 10 1 0.301067 + 1 1 1 1 4 1 2 1 -0.106359 + 1 1 1 1 10 1 2 1 0.301067 + Total Energy, E(EOM-CCSD) = -0.395976263768 + SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=2 NState= 10 LETran= 350. + Discarding MO integrals. + Leave Link 913 at Fri Dec 4 13:08:23 2020, MaxMem= 33554432 cpu: 7.3 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l108.exe) + Variable Step Value + -------- ---- ----------- + 1 51 5.763665 + Leave Link 108 at Fri Dec 4 13:08:23 2020, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe) + --------------------------------------------------------------------------------------------------- + Z-MATRIX (ANGSTROMS AND DEGREES) + CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J + --------------------------------------------------------------------------------------------------- + 1 1 H + 2 2 H 1 3.050000( 1) + --------------------------------------------------------------------------------------------------- + Z-Matrix orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 0.000000 0.000000 3.050000 + --------------------------------------------------------------------- + Symmetry turned off by external request. + Stoichiometry H2 + Framework group D*H[C*(H.H)] + Deg. of freedom 1 + Full point group D*H NOp 8 + Rotational constants (GHZ): 0.0000000 107.8108251 107.8108251 + Leave Link 202 at Fri Dec 4 13:08:23 2020, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) + Standard basis: CC-pVQZ (6D, 10F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + 70 basis functions, 74 primitive gaussians, 70 cartesian basis functions + 1 alpha electrons 1 beta electrons + nuclear repulsion energy 0.1735007241 Hartrees. + IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 + IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 + NAtoms= 2 NActive= 2 NUniq= 2 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 1 integral format. + Two-electron integral symmetry is turned off. + Leave Link 301 at Fri Dec 4 13:08:23 2020, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + NBasis= 70 RedAO= T EigKep= 1.78D-03 NBF= 70 + NBsUse= 70 1.00D-06 EigRej= -1.00D+00 NBFU= 70 + Leave Link 302 at Fri Dec 4 13:08:23 2020, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l308.exe) + Leave Link 308 at Fri Dec 4 13:08:23 2020, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Fri Dec 4 13:08:24 2020, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) + Initial guess from the checkpoint file: "./Gau-33080.chk" + B after Tr= 0.000000 0.000000 0.047243 + Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. + Guess basis will be translated and rotated to current coordinates. + JPrj=2 DoOrth=T DoCkMO=T. + Generating alternative initial guess. + ExpMin= 8.99D-02 ExpMax= 8.26D+01 ExpMxC= 8.26D+01 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 + Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Harris En=-0.949633998403715 + Leave Link 401 at Fri Dec 4 13:08:24 2020, MaxMem= 33554432 cpu: 0.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe) + Closed shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + Two-electron integral symmetry not used. + Keep R1 ints in memory in canonical form, NReq=5071546. + IVT= 34094 IEndB= 34094 NGot= 33554432 MDV= 30431484 + LenX= 30431484 LenY= 30426143 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 2485 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + + Cycle 1 Pass 1 IDiag 1: + E=-0.830552657244148 + DIIS: error= 3.33D-04 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin=-0.830552657244148 IErMin= 1 ErrMin= 3.33D-04 + ErrMax= 3.33D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.11D-06 BMatP= 1.11D-06 + IDIUse=3 WtCom= 9.97D-01 WtEn= 3.33D-03 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 1.254 Goal= None Shift= 0.000 + RMSDP=4.47D-05 MaxDP=1.03D-03 OVMax= 1.30D-03 + + Cycle 2 Pass 1 IDiag 1: + E=-0.830555501672877 Delta-E= -0.000002844429 Rises=F Damp=F + DIIS: error= 4.34D-05 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin=-0.830555501672877 IErMin= 2 ErrMin= 4.34D-05 + ErrMax= 4.34D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.68D-08 BMatP= 1.11D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.174D+00 0.117D+01 + Coeff: -0.174D+00 0.117D+01 + Gap= 0.204 Goal= None Shift= 0.000 + RMSDP=1.35D-05 MaxDP=3.00D-04 DE=-2.84D-06 OVMax= 3.43D-04 + + Cycle 3 Pass 1 IDiag 1: + E=-0.830555640974928 Delta-E= -0.000000139302 Rises=F Damp=F + DIIS: error= 5.57D-06 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin=-0.830555640974928 IErMin= 3 ErrMin= 5.57D-06 + ErrMax= 5.57D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.75D-10 BMatP= 3.68D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.252D-01-0.227D+00 0.120D+01 + Coeff: 0.252D-01-0.227D+00 0.120D+01 + Gap= 0.204 Goal= None Shift= 0.000 + RMSDP=1.93D-06 MaxDP=3.92D-05 DE=-1.39D-07 OVMax= 4.00D-05 + + Cycle 4 Pass 1 IDiag 1: + E=-0.830555642628258 Delta-E= -0.000000001653 Rises=F Damp=F + DIIS: error= 2.47D-07 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin=-0.830555642628258 IErMin= 4 ErrMin= 2.47D-07 + ErrMax= 2.47D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.31D-12 BMatP= 4.75D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.249D-02 0.248D-01-0.159D+00 0.114D+01 + Coeff: -0.249D-02 0.248D-01-0.159D+00 0.114D+01 + Gap= 0.204 Goal= None Shift= 0.000 + RMSDP=8.95D-08 MaxDP=1.70D-06 DE=-1.65D-09 OVMax= 1.59D-06 + + Cycle 5 Pass 1 IDiag 1: + E=-0.830555642631737 Delta-E= -0.000000000003 Rises=F Damp=F + DIIS: error= 2.84D-08 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin=-0.830555642631737 IErMin= 5 ErrMin= 2.84D-08 + ErrMax= 2.84D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.94D-15 BMatP= 1.31D-12 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.357D-03-0.365D-02 0.239D-01-0.205D+00 0.118D+01 + Coeff: 0.357D-03-0.365D-02 0.239D-01-0.205D+00 0.118D+01 + Gap= 0.204 Goal= None Shift= 0.000 + RMSDP=6.94D-09 MaxDP=9.96D-08 DE=-3.48D-12 OVMax= 1.49D-07 + + SCF Done: E(RHF) = -0.830555642632 A.U. after 5 cycles + NFock= 5 Conv=0.69D-08 -V/T= 2.2537 + KE= 6.624923689637D-01 PE=-2.012873392642D+00 EE= 3.463246569182D-01 + Leave Link 502 at Fri Dec 4 13:08:25 2020, MaxMem= 33554432 cpu: 0.3 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) + Range of M.O.s used for correlation: 1 70 + NBasis= 70 NAE= 1 NBE= 1 NFC= 0 NFV= 0 + NROrb= 70 NOA= 1 NOB= 1 NVA= 69 NVB= 69 + + **** Warning!!: The largest alpha MO coefficient is 0.12382519D+02 + + Leave Link 801 at Fri Dec 4 13:08:25 2020, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l914.exe) + RHF ground state + Change in basis so generating new CIS guesses. + MDV= 33554432 DFT=F DoStab=F Mixed=F DoRPA=F DoScal=F NonHer=F + Keep R1, R2, and R3 ints in memory in canonical form, NReq=11207707. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 2485 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Making orbital integer symmetry assigments: + 40 initial guesses have been made. + Convergence on wavefunction: 0.001000000000000 + Davidson Disk Diagonalization: ConvIn= 1.00D-03 SkipCon=T Conv= 1.00D-03. + Max sub-space: 200 roots to seek: 40 dimension of matrix: 138 + Iteration 1 Dimension 40 NMult 0 NNew 40 + CISAX will form 40 AO SS matrices at one time. + NMat= 40 NSing= 40 JSym2X= 0. + Excitation Energies [eV] at current iteration: + Root 1 : 5.333353696573797 + Root 2 : 11.319829991891540 + Root 3 : 12.117279747713480 + Root 4 : 14.392752907887640 + Root 5 : 15.863896862954340 + Root 6 : 15.863896862954420 + Root 7 : 16.571646153936200 + Root 8 : 16.571646153936310 + Root 9 : 19.703391317005430 + Root 10 : 32.680753441640470 + Root 11 : 33.998050661977830 + Root 12 : 48.990957757599970 + Root 13 : 50.227740598574950 + Root 14 : 50.227740598575480 + Root 15 : 51.469779284926330 + Root 16 : 51.469779284926940 + Root 17 : 53.199309644811290 + Root 18 : 56.454787892405920 + Root 19 : 56.454787892405920 + Root 20 : 56.510100096896370 + Root 21 : 56.510105180877880 + Root 22 : 56.511945748013170 + Root 23 : 56.511945748013570 + Root 24 : 56.572690531164870 + Root 25 : 56.572690531165020 + Root 26 : 56.600310429846590 + Root 27 : 59.500783246500620 + Root 28 : 82.263000284478310 + Root 29 : 84.205819340896030 + Root 30 : 119.290349061518400 + Root 31 : 119.290349061520600 + Root 32 : 119.315810802086800 + Root 33 : 120.444238418321000 + Root 34 : 120.444238418327400 + Root 35 : 123.620540165226100 + Root 36 : 162.654136725302900 + Root 37 : 162.654136725302900 + Root 38 : 162.655287782291000 + Root 39 : 162.655287782291000 + Root 40 : 162.663345092179500 + Iteration 2 Dimension 62 NMult 40 NNew 22 + CISAX will form 22 AO SS matrices at one time. + NMat= 22 NSing= 22 JSym2X= 0. + Root 1 has converged. + Root 2 has converged. + Root 3 has converged. + Root 4 has converged. + Root 5 not converged, maximum delta is 0.099790660598301 + Root 6 not converged, maximum delta is 0.099790660598301 + Root 7 not converged, maximum delta is 0.105559496200687 + Root 8 not converged, maximum delta is 0.105559496200688 + Root 9 has converged. + Root 10 has converged. + Excitation Energies [eV] at current iteration: + Root 1 : 5.333317941883957 Change is -0.000035754689839 + Root 2 : 11.319782657729110 Change is -0.000047334162424 + Root 3 : 12.117227141424240 Change is -0.000052606289234 + Root 4 : 14.392740942600230 Change is -0.000011965287414 + Root 5 : 15.863890277342160 Change is -0.000006585612177 + Root 6 : 15.863890277342220 Change is -0.000006585612198 + Root 7 : 16.571638044732890 Change is -0.000008109203310 + Root 8 : 16.571638044732930 Change is -0.000008109203385 + Root 9 : 19.703378127447210 Change is -0.000013189558212 + Root 10 : 32.680639285712670 Change is -0.000114155927799 + Root 11 : 33.997926907365380 Change is -0.000123754612453 + Root 12 : 48.990897563885500 Change is -0.000060193714466 + Root 13 : 50.227677515104670 Change is -0.000063083470284 + Root 14 : 50.227677515105210 Change is -0.000063083470272 + Root 15 : 51.469714807977890 Change is -0.000064476948437 + Root 16 : 51.469714807978020 Change is -0.000064476948920 + Root 17 : 53.199214853709410 Change is -0.000094791101883 + Root 18 : 56.454667596518560 Change is -0.000120295887355 + Root 19 : 56.454667596518730 Change is -0.000120295887185 + Root 20 : 56.509969888320750 Change is -0.000130208575616 + Root 21 : 56.509969892039440 Change is -0.000135288838433 + Root 22 : 56.511808495824250 Change is -0.000137252188918 + Root 23 : 56.511808495824650 Change is -0.000137252188930 + Root 24 : 56.572559946552990 Change is -0.000130584611885 + Root 25 : 56.572559946553170 Change is -0.000130584611849 + Root 26 : 56.600175656228270 Change is -0.000134773618316 + Root 27 : 59.500665101357000 Change is -0.000118145143625 + Root 28 : 82.262347914924700 Change is -0.000652369553609 + Root 29 : 84.205174493116930 Change is -0.000644847779093 + Root 30 : 119.289919061560400 Change is -0.000429999958000 + Root 31 : 119.289919061562600 Change is -0.000429999957928 + Root 32 : 119.315385348417300 Change is -0.000425453669477 + Root 33 : 120.443803738682400 Change is -0.000434679638652 + Root 34 : 120.443803738688500 Change is -0.000434679638967 + Root 35 : 123.620113837965300 Change is -0.000426327260781 + Root 36 : 162.654135719012600 Change is -0.000001006290279 + Root 37 : 162.654135719012700 Change is -0.000001006290158 + Root 38 : 162.655287164123900 Change is -0.000000618167045 + Root 39 : 162.655287164124100 Change is -0.000000618166948 + Root 40 : 162.663344609125500 Change is -0.000000483053993 + Convergence achieved on expansion vectors. + *********************************************************************** + Excited states from singles matrix: + *********************************************************************** + + 1PDM for each excited state written to RWF 633 + Ground to excited state transition densities written to RWF 633 + Ground to excited state transition electric dipole moments (Au): + state X Y Z Dip. S. Osc. + 1 0.0000 0.0000 4.0660 16.5320 2.1601 + 2 0.0000 0.0000 0.0000 0.0000 0.0000 + 3 0.0000 0.0000 0.1870 0.0350 0.0104 + 4 0.0000 0.0000 0.0000 0.0000 0.0000 + 5 1.2920 0.7797 0.0000 2.2772 0.8850 + 6 -0.7797 1.2920 0.0000 2.2772 0.8850 + 7 0.0000 0.0000 0.0000 0.0000 0.0000 + 8 0.0000 0.0000 0.0000 0.0000 0.0000 + 9 0.0000 0.0000 0.8387 0.7035 0.3396 + 10 0.0000 0.0000 0.0000 0.0000 0.0000 + Ground to excited state transition velocity dipole moments (Au): + state X Y Z Dip. S. Osc. + 1 0.0000 0.0000 -0.1454 0.0211 0.0719 + 2 0.0000 0.0000 0.0000 0.0000 0.0000 + 3 0.0000 0.0000 0.1731 0.0300 0.0449 + 4 0.0000 0.0000 0.0000 0.0000 0.0000 + 5 -0.4960 -0.2993 0.0000 0.3356 0.3837 + 6 0.2993 -0.4960 0.0000 0.3356 0.3837 + 7 0.0000 0.0000 0.0000 0.0000 0.0000 + 8 0.0000 0.0000 0.0000 0.0000 0.0000 + 9 0.0000 0.0000 -0.4639 0.2152 0.1981 + 10 0.0000 0.0000 0.0000 0.0000 0.0000 + Ground to excited state transition magnetic dipole moments (Au): + state X Y Z + 1 0.0000 0.0000 0.0000 + 2 0.0000 0.0000 0.0000 + 3 0.0000 0.0000 0.0000 + 4 0.0000 0.0000 0.0000 + 5 0.8625 -1.4293 0.0000 + 6 1.4293 0.8625 0.0000 + 7 1.0623 1.1114 0.0000 + 8 -1.1114 1.0623 0.0000 + 9 0.0000 0.0000 0.0000 + 10 0.0000 0.0000 0.0000 + Ground to excited state transition velocity quadrupole moments (Au): + state XX YY ZZ XY XZ YZ + 1 0.0000 0.0000 -0.8378 0.0000 0.0000 0.0000 + 2 -0.7643 -0.7643 0.0914 0.0000 0.0000 0.0000 + 3 0.0000 0.0000 0.9979 0.0000 0.0000 0.0000 + 4 0.2462 0.2462 3.1310 0.0000 0.0000 0.0000 + 5 0.0000 0.0000 0.0000 0.0000 -1.4293 -0.8625 + 6 0.0000 0.0000 0.0000 0.0000 0.8625 -1.4293 + 7 0.0000 0.0000 0.0000 0.0000 1.2708 -1.2146 + 8 0.0000 0.0000 0.0000 0.0000 1.2146 1.2708 + 9 0.0000 0.0000 -2.6736 0.0000 0.0000 0.0000 + 10 0.0400 0.0400 0.5570 0.0000 0.0000 0.0000 + <0|del|b> * + <0|del|b> * + Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss) + state XX YY ZZ R(velocity) E-M Angle + 1 0.0000 0.0000 0.0000 0.0000 90.00 + 2 0.0000 0.0000 0.0000 0.0000 90.00 + 3 0.0000 0.0000 0.0000 0.0000 90.00 + 4 0.0000 0.0000 0.0000 0.0000 90.00 + 5 0.0000 0.0000 0.0000 0.0000 90.00 + 6 0.0000 0.0000 0.0000 0.0000 90.00 + 7 0.0000 0.0000 0.0000 0.0000 90.00 + 8 0.0000 0.0000 0.0000 0.0000 90.00 + 9 0.0000 0.0000 0.0000 0.0000 90.00 + 10 0.0000 0.0000 0.0000 0.0000 90.00 + 1/2[<0|r|b>* + (<0|rxdel|b>*)*] + Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss) + state XX YY ZZ R(length) + 1 0.0000 0.0000 0.0000 0.0000 + 2 0.0000 0.0000 0.0000 0.0000 + 3 0.0000 0.0000 0.0000 0.0000 + 4 0.0000 0.0000 0.0000 0.0000 + 5 -788.0659 788.0655 0.0000 -0.0001 + 6 788.0655 -788.0659 0.0000 -0.0001 + 7 0.0000 0.0000 0.0000 0.0000 + 8 0.0000 0.0000 0.0000 0.0000 + 9 0.0000 0.0000 0.0000 0.0000 + 10 0.0000 0.0000 0.0000 0.0000 + 1/2[<0|del|b>* + (<0|r|b>*)*] (Au) + state X Y Z Dip. S. Osc.(frdel) + 1 0.0000 0.0000 -0.5910 0.5910 0.3940 + 2 0.0000 0.0000 0.0000 0.0000 0.0000 + 3 0.0000 0.0000 0.0324 -0.0324 -0.0216 + 4 0.0000 0.0000 0.0000 0.0000 0.0000 + 5 -0.6408 -0.2334 0.0000 0.8741 0.5828 + 6 -0.2334 -0.6408 0.0000 0.8741 0.5828 + 7 0.0000 0.0000 0.0000 0.0000 0.0000 + 8 0.0000 0.0000 0.0000 0.0000 0.0000 + 9 0.0000 0.0000 -0.3891 0.3891 0.2594 + 10 0.0000 0.0000 0.0000 0.0000 0.0000 + + Excitation energies and oscillator strengths: + + Excited state symmetry could not be determined. + Excited State 1: Singlet-?Sym 5.3333 eV 232.47 nm f=2.1601 =0.000 + 1 -> 2 0.69607 + 1 -> 4 -0.12002 + + Excited state symmetry could not be determined. + Excited State 2: Singlet-?Sym 11.3198 eV 109.53 nm f=0.0000 =0.000 + 1 -> 3 0.70317 + + Excited state symmetry could not be determined. + Excited State 3: Singlet-?Sym 12.1172 eV 102.32 nm f=0.0104 =0.000 + 1 -> 2 0.11917 + 1 -> 4 0.69633 + + Excited state symmetry could not be determined. + Excited State 4: Singlet-?Sym 14.3927 eV 86.14 nm f=0.0000 =0.000 + 1 -> 5 0.70320 + + Excited state symmetry could not be determined. + Excited State 5: Singlet-?Sym 15.8639 eV 78.15 nm f=0.8850 =0.000 + 1 -> 6 0.70489 + + Excited state symmetry could not be determined. + Excited State 6: Singlet-?Sym 15.8639 eV 78.15 nm f=0.8850 =0.000 + 1 -> 7 0.70489 + + Excited state symmetry could not be determined. + Excited State 7: Singlet-?Sym 16.5716 eV 74.82 nm f=0.0000 =0.000 + 1 -> 8 0.60602 + 1 -> 9 -0.36425 + + Excited state symmetry could not be determined. + Excited State 8: Singlet-?Sym 16.5716 eV 74.82 nm f=0.0000 =0.000 + 1 -> 8 0.36425 + 1 -> 9 0.60602 + + Excited state symmetry could not be determined. + Excited State 9: Singlet-?Sym 19.7034 eV 62.93 nm f=0.3396 =0.000 + 1 -> 10 0.70570 + + Excited state symmetry could not be determined. + Excited State 10: Singlet-?Sym 32.6806 eV 37.94 nm f=0.0000 =0.000 + 1 -> 11 0.70693 + This state for optimization and/or second-order correction. + Total Energy, E(CIS) = 0.370435804671 + Copying the excited state density for this state as the 1-particle RhoCI density. + SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 10 LETran= 190. + Leave Link 914 at Fri Dec 4 13:08:31 2020, MaxMem= 33554432 cpu: 0.7 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) + Windowed orbitals will be sorted by symmetry type. + Range of M.O.s used for correlation: 1 70 + NBasis= 70 NAE= 1 NBE= 1 NFC= 0 NFV= 0 + NROrb= 70 NOA= 1 NOB= 1 NVA= 69 NVB= 69 + + **** Warning!!: The largest alpha MO coefficient is 0.12382519D+02 + + Leave Link 801 at Fri Dec 4 13:08:31 2020, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe) + Closed-shell transformation, MDV= 33554432 ITran=4 ISComp=1. + Semi-Direct transformation. + ModeAB= 2 MOrb= 1 LenV= 33276245 + LASXX= 166635 LTotXX= 166635 LenRXX= 166635 + LTotAB= 173881 MaxLAS= 173950 LenRXY= 173950 + NonZer= 333270 LenScr= 917504 LnRSAI= 0 + LnScr1= 0 LExtra= 0 Total= 1258089 + MaxDsk= -1 SrtSym= F ITran= 4 + DoSDTr: NPSUse= 1 + JobTyp=0 Pass 1: I= 1 to 1. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Complete sort for second half transformation. + Second half transformation complete. + Spin components of T(2) and E(2): + alpha-alpha T2 = 0.0000000000D+00 E2= 0.0000000000D+00 + alpha-beta T2 = 0.1990048767D+00 E2= -0.9847718718D-01 + beta-beta T2 = 0.0000000000D+00 E2= 0.0000000000D+00 + ANorm= 0.1094990811D+01 + E2 = -0.9847718718D-01 EUMP2 = -0.92903282980942D+00 + Leave Link 804 at Fri Dec 4 13:08:32 2020, MaxMem= 33554432 cpu: 0.3 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe) + CIDS: MDV= 33554432. + IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0 + Using DD3R+UMP44R for 1st iteration, S=T. + Using DD4RQ for 2nd and later iterations. + Keep R2 and R3 ints in memory in canonical form, NReq=8119048. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 2485 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Coupled Cluster theory with single and double substitutions + =========================================================== + Iterations= 50 Convergence= 0.100D-07 + Iteration Nr. 1 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + MP4(R+Q)= 0.19597440D-01 + Maximum subspace dimension= 5 + Norm of the A-vectors is 2.4306141D-01 conv= 1.00D-06. + RLE energy= -0.1467376172 + E3= -0.52388330D-01 EUMP3= -0.98142115936D+00 + E4(DQ)= -0.27955328D-01 UMP4(DQ)= -0.10093764870D+01 + E4(SDQ)= -0.37409681D-01 UMP4(SDQ)= -0.10188308402D+01 + VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: + DE(Corr)= -0.13086773 E(Corr)= -0.96142337647 + NORM(A)= 0.12726108D+01 + Iteration Nr. 2 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Norm of the A-vectors is 1.0049234D-01 conv= 1.00D-06. + RLE energy= -0.1865034109 + DE(Corr)= -0.16684528 E(CORR)= -0.99740091799 Delta=-3.60D-02 + NORM(A)= 0.14222084D+01 + Iteration Nr. 3 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Norm of the A-vectors is 8.6299191D-02 conv= 1.00D-06. + RLE energy= -0.1597586295 + DE(Corr)= -0.17108466 E(CORR)= -1.0016403025 Delta=-4.24D-03 + NORM(A)= 0.13135237D+01 + Iteration Nr. 4 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Norm of the A-vectors is 4.7390181D-02 conv= 1.00D-06. + RLE energy= -0.1739350048 + DE(Corr)= -0.16826591 E(CORR)= -0.99882155742 Delta= 2.82D-03 + NORM(A)= 0.13707008D+01 + Iteration Nr. 5 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Norm of the A-vectors is 1.7194562D-02 conv= 1.00D-06. + RLE energy= -0.1702717723 + DE(Corr)= -0.17106379 E(CORR)= -1.0016194373 Delta=-2.80D-03 + NORM(A)= 0.13550452D+01 + Iteration Nr. 6 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Norm of the A-vectors is 5.0261786D-04 conv= 1.00D-06. + RLE energy= -0.1703909896 + DE(Corr)= -0.17034008 E(CORR)= -1.0008957248 Delta= 7.24D-04 + NORM(A)= 0.13555796D+01 + Iteration Nr. 7 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Norm of the A-vectors is 3.7139540D-05 conv= 1.00D-06. + RLE energy= -0.1703760969 + DE(Corr)= -0.17038641 E(CORR)= -1.0009420555 Delta=-4.63D-05 + NORM(A)= 0.13555185D+01 + Iteration Nr. 8 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Norm of the A-vectors is 5.1799479D-05 conv= 1.00D-06. + RLE energy= -0.1703893046 + DE(Corr)= -0.17038518 E(CORR)= -1.0009408252 Delta= 1.23D-06 + NORM(A)= 0.13555722D+01 + Iteration Nr. 9 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Norm of the A-vectors is 1.2010937D-05 conv= 1.00D-06. + RLE energy= -0.1703863134 + DE(Corr)= -0.17038715 E(CORR)= -1.0009427896 Delta=-1.96D-06 + NORM(A)= 0.13555602D+01 + Iteration Nr. 10 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Norm of the A-vectors is 2.5126510D-06 conv= 1.00D-06. + RLE energy= -0.1703868562 + DE(Corr)= -0.17038676 E(CORR)= -1.0009424058 Delta= 3.84D-07 + NORM(A)= 0.13555624D+01 + Iteration Nr. 11 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Norm of the A-vectors is 1.3579102D-07 conv= 1.00D-06. + RLE energy= -0.1703868476 + DE(Corr)= -0.17038684 E(CORR)= -1.0009424805 Delta=-7.47D-08 + NORM(A)= 0.13555623D+01 + Iteration Nr. 12 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Norm of the A-vectors is 8.4290920D-08 conv= 1.00D-06. + RLE energy= -0.1703868341 + DE(Corr)= -0.17038683 E(CORR)= -1.0009424766 Delta= 3.90D-09 + NORM(A)= 0.13555623D+01 + CI/CC converged in 12 iterations to DelEn= 3.90D-09 Conv= 1.00D-08 ErrA1= 8.43D-08 Conv= 1.00D-06 + Dominant configurations: + *********************** + Spin Case I J A B Value + AA 1 3 0.151857D+00 + ABAB 1 1 2 2 -0.859101D+00 + ABAB 1 1 2 4 -0.147121D+00 + ABAB 1 1 4 2 -0.147121D+00 + Largest amplitude= 8.59D-01 + + Z-AMPLITUDE ITERATIONS + + + ====================================== + + EOM-CCSD + + ====================================== + + Processing Closed Shell Singlets + + ***************************************************** + Starting Irrep 1 + Dimension of the space: + Singles AA= 69, Singles BB= 69, Doubles AA= 0, + Doubles AB= 4761, Doubles BB= 0, Total= 4830 + EnOnly = T DoTwo = F, DoSame = F, DoRgt = T, DoLft = F, DoTrip = F, + MSek = 10, InMSek = 10, MConv = 10, MaxMI = 200, Conv = 1.00D-05 + + Right Eigenvector. + + Vector Nr. 1 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 2 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 3 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 4 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 5 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 6 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 7 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 8 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 9 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 10 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 10, NOld= 0, NNew= 10 + Right eigenvalues (eV) at iteration 1 + Root 1 = 10.164543244843 + Root 2 = 15.637020358326 + Root 3 = 16.898399628057 + Root 4 = 18.780023861273 + Root 5 = 20.311417670990 + Root 6 = 20.311417670990 + Root 7 = 21.056632182185 + Root 8 = 21.056632182185 + Root 9 = 24.245461816199 + Root 10 = 37.353930553564 + Right complex eigenvalues found among the MSek states: 4 + Norms of the Right Residuals + Root I= 1 Norm= 4.25D-01 Max= 7.85D-02 + Root I= 2 Norm= 4.67D-01 Max= 1.88D-01 + Root I= 3 Norm= 4.80D-01 Max= 1.37D-01 + Root I= 4 Norm= 3.25D-01 Max= 1.45D-01 + Root I= 5 Norm= 3.55D-01 Max= 1.53D-01 + Root I= 6 Norm= 3.55D-01 Max= 1.62D-01 + Root I= 7 Norm= 4.36D-01 Max= 1.94D-01 + Root I= 8 Norm= 4.36D-01 Max= 1.80D-01 + Root I= 9 Norm= 4.02D-01 Max= 1.56D-01 + Root I= 10 Norm= 5.65D-01 Max= 1.98D-01 + Root I= 11 Norm= 8.30D-01 Max= 7.27D-01 + Root I= 12 Norm= 8.30D-01 Max= 6.92D-01 + Root I= 13 Norm= 1.01D+00 Max= 7.66D-01 + Root I= 14 Norm= 1.01D+00 Max= 8.95D-01 + New vectors created: 14 + + Right Eigenvector. + + Vector Nr. 11 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 12 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 13 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 14 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 15 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 16 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 17 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 18 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 19 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 20 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 21 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 22 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 23 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 24 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 24, NOld= 10, NNew= 14 + Right eigenvalues (eV) at iteration 2 + Root 1 = 8.698694631581 + Root 2 = 11.252176193169 + Root 3 = 13.289773329866 + Root 4 = 14.197878609609 + Root 5 = 16.455600050066 + Root 6 = 16.455600050066 + Root 7 = 16.661068377396 + Root 8 = 16.661068377396 + Root 9 = 16.808495604494 + Root 10 = 17.059621973254 + Right complex eigenvalues found among the MSek states: 2 + Norms of the Right Residuals + Root I= 1 Norm= 1.58D-01 Max= 4.37D-02 + Root I= 2 Norm= 3.27D-01 Max= 9.80D-02 + Root I= 3 Norm= 1.92D-01 Max= 6.67D-02 + Root I= 4 Norm= 3.33D-01 Max= 9.84D-02 + Root I= 5 Norm= 9.95D-02 Max= 3.52D-02 + Root I= 6 Norm= 9.95D-02 Max= 3.82D-02 + Root I= 7 Norm= 1.06D-01 Max= 5.26D-02 + Root I= 8 Norm= 1.06D-01 Max= 5.59D-02 + Root I= 9 Norm= 1.75D-01 Max= 3.25D-02 + Root I= 10 Norm= 2.32D-01 Max= 5.59D-02 + Root I= 11 Norm= 6.35D-01 Max= 3.60D-01 + Root I= 12 Norm= 6.35D-01 Max= 3.59D-01 + New vectors created: 12 + + Right Eigenvector. + + Vector Nr. 25 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 26 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 27 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 28 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 29 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 30 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 31 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 32 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 33 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 34 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 35 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 36 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 36, NOld= 24, NNew= 12 + Right eigenvalues (eV) at iteration 3 + Root 1 = 8.598998658687 + Root 2 = 8.982636376205 + Root 3 = 12.990704394161 + Root 4 = 13.245412555413 + Root 5 = 16.243128130832 + Root 6 = 16.243128130832 + Root 7 = 16.390087684380 + Root 8 = 16.441363893486 + Root 9 = 16.441363893486 + Root 10 = 16.500163577954 + Right complex eigenvalues found among the MSek states: 4 + Norms of the Right Residuals + Root I= 1 Norm= 2.87D-02 Max= 6.67D-03 + Root I= 2 Norm= 1.66D-01 Max= 2.51D-02 + Root I= 3 Norm= 4.10D-02 Max= 9.04D-03 + Root I= 4 Norm= 9.50D-02 Max= 1.90D-02 + Root I= 5 Norm= 2.73D-02 Max= 5.57D-03 + Root I= 6 Norm= 2.73D-02 Max= 7.08D-03 + Root I= 7 Norm= 4.00D-02 Max= 6.86D-03 + Root I= 8 Norm= 2.43D-02 Max= 8.30D-03 + Root I= 9 Norm= 2.43D-02 Max= 8.45D-03 + Root I= 10 Norm= 9.00D-02 Max= 1.30D-02 + Root I= 11 Norm= 6.98D-01 Max= 4.01D-01 + Root I= 12 Norm= 6.98D-01 Max= 3.91D-01 + Root I= 13 Norm= 6.36D-01 Max= 3.39D-01 + Root I= 14 Norm= 6.36D-01 Max= 3.50D-01 + New vectors created: 14 + + Right Eigenvector. + + Vector Nr. 37 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 38 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 39 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 40 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 41 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 42 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 43 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 44 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 45 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 46 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 47 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 48 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 49 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 50 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 50, NOld= 36, NNew= 14 + Right eigenvalues (eV) at iteration 4 + Root 1 = 8.598361186431 + Root 2 = 8.672045435352 + Root 3 = 12.981761440687 + Root 4 = 13.127299497963 + Root 5 = 16.222233667519 + Root 6 = 16.222233667519 + Root 7 = 16.368528172834 + Root 8 = 16.417446264511 + Root 9 = 16.417446264511 + Root 10 = 16.443583890794 + Right complex eigenvalues found among the MSek states: 4 + Norms of the Right Residuals + Root I= 1 Norm= 3.79D-03 Max= 9.49D-04 + Root I= 2 Norm= 2.47D-02 Max= 4.58D-03 + Root I= 3 Norm= 5.60D-03 Max= 1.39D-03 + Root I= 4 Norm= 2.48D-02 Max= 5.98D-03 + Root I= 5 Norm= 5.63D-03 Max= 1.39D-03 + Root I= 6 Norm= 5.63D-03 Max= 1.18D-03 + Root I= 7 Norm= 8.14D-03 Max= 1.79D-03 + Root I= 8 Norm= 6.99D-03 Max= 1.52D-03 + Root I= 9 Norm= 6.99D-03 Max= 1.43D-03 + Root I= 10 Norm= 1.73D-02 Max= 3.02D-03 + Root I= 11 Norm= 6.42D-01 Max= 3.59D-01 + Root I= 12 Norm= 6.42D-01 Max= 3.45D-01 + Root I= 13 Norm= 6.40D-01 Max= 3.44D-01 + Root I= 14 Norm= 6.40D-01 Max= 3.43D-01 + New vectors created: 14 + + Right Eigenvector. + + Vector Nr. 51 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 52 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 53 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 54 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 55 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 56 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 57 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 58 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 59 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 60 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 61 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 62 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 63 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 64 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 64, NOld= 50, NNew= 14 + Right eigenvalues (eV) at iteration 5 + Root 1 = 8.598456353460 + Root 2 = 8.659049072463 + Root 3 = 12.979118138019 + Root 4 = 13.101656093795 + Root 5 = 16.219994928623 + Root 6 = 16.219994928623 + Root 7 = 16.362724027337 + Root 8 = 16.414832852418 + Root 9 = 16.414832852418 + Root 10 = 16.430661010151 + Right complex eigenvalues found among the MSek states: 4 + Norms of the Right Residuals + Root I= 1 Norm= 5.47D-04 Max= 6.88D-05 + Root I= 2 Norm= 3.39D-03 Max= 6.89D-04 + Root I= 3 Norm= 9.38D-04 Max= 1.69D-04 + Root I= 4 Norm= 5.87D-03 Max= 1.53D-03 + Root I= 5 Norm= 9.54D-04 Max= 1.67D-04 + Root I= 6 Norm= 9.54D-04 Max= 1.46D-04 + Root I= 7 Norm= 1.94D-03 Max= 2.61D-04 + Root I= 8 Norm= 1.21D-03 Max= 2.29D-04 + Root I= 9 Norm= 1.21D-03 Max= 2.33D-04 + Root I= 10 Norm= 4.81D-03 Max= 7.60D-04 + Root I= 11 Norm= 6.57D-01 Max= 3.40D-01 + Root I= 12 Norm= 6.57D-01 Max= 3.78D-01 + Root I= 13 Norm= 6.61D-01 Max= 3.92D-01 + Root I= 14 Norm= 6.61D-01 Max= 4.18D-01 + New vectors created: 14 + + Right Eigenvector. + + Vector Nr. 65 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 66 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 67 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 68 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 69 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 70 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 71 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 72 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 73 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 74 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 75 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 76 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 77 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 78 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 78, NOld= 64, NNew= 14 + Right eigenvalues (eV) at iteration 6 + Root 1 = 8.598456479698 + Root 2 = 8.657813090894 + Root 3 = 12.978689547820 + Root 4 = 13.099077625322 + Root 5 = 16.219924474230 + Root 6 = 16.219924474230 + Root 7 = 16.362275557746 + Root 8 = 16.414552122501 + Root 9 = 16.414552122501 + Root 10 = 16.427030522217 + Right complex eigenvalues found among the MSek states: 2 + Norms of the Right Residuals + Root I= 1 Norm= 5.98D-05 Max= 9.93D-06 + Root I= 2 Norm= 5.36D-04 Max= 1.46D-04 + Root I= 3 Norm= 1.47D-04 Max= 2.22D-05 + Root I= 4 Norm= 1.05D-03 Max= 2.17D-04 + Root I= 5 Norm= 1.05D-04 Max= 1.89D-05 + Root I= 6 Norm= 1.05D-04 Max= 1.85D-05 + Root I= 7 Norm= 3.05D-04 Max= 5.01D-05 + Root I= 8 Norm= 1.14D-04 Max= 2.36D-05 + Root I= 9 Norm= 1.14D-04 Max= 2.26D-05 + Root I= 10 Norm= 1.07D-03 Max= 2.54D-04 + Root I= 11 Norm= 6.52D-01 Max= 3.99D-01 + Root I= 12 Norm= 6.52D-01 Max= 4.11D-01 + New vectors created: 12 + + Right Eigenvector. + + Vector Nr. 79 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 80 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 81 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 82 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 83 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 84 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 85 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 86 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 87 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 88 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 89 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 90 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 90, NOld= 78, NNew= 12 + Right eigenvalues (eV) at iteration 7 + Root 1 = 8.598456465327 + Root 2 = 8.657795604745 + Root 3 = 12.978654456213 + Root 4 = 13.098981357309 + Root 5 = 16.219963597465 + Root 6 = 16.219963597465 + Root 7 = 16.362266390688 + Root 8 = 16.414578968960 + Root 9 = 16.414578968960 + Root 10 = 16.426864810496 + Norms of the Right Residuals + Root I= 1 Norm= 5.99D-06 Max= 1.08D-06 + Root I= 2 Norm= 4.50D-05 Max= 1.46D-05 + Root I= 3 Norm= 1.49D-05 Max= 2.83D-06 + Root I= 4 Norm= 1.15D-04 Max= 2.52D-05 + Root I= 5 Norm= 2.53D-05 Max= 4.16D-06 + Root I= 6 Norm= 2.53D-05 Max= 4.15D-06 + Root I= 7 Norm= 3.48D-05 Max= 5.82D-06 + Root I= 8 Norm= 1.82D-05 Max= 4.11D-06 + Root I= 9 Norm= 1.83D-05 Max= 3.76D-06 + Root I= 10 Norm= 1.53D-04 Max= 5.69D-05 + New vectors created: 9 + + Right Eigenvector. + + Vector Nr. 91 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 92 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 93 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 94 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 95 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 96 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 97 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 98 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 99 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 99, NOld= 90, NNew= 9 + Right eigenvalues (eV) at iteration 8 + Root 1 = 8.598456420510 + Root 2 = 8.657798950146 + Root 3 = 12.978654284983 + Root 4 = 13.098977812862 + Root 5 = 16.219965935287 + Root 6 = 16.219965935287 + Root 7 = 16.362262001179 + Root 8 = 16.414580636455 + Root 9 = 16.414580636455 + Root 10 = 16.426886136946 + Norms of the Right Residuals + Root I= 1 Norm= 3.67D-06 Max= 7.90D-07 + Root I= 2 Norm= 5.48D-06 Max= 9.30D-07 + Root I= 3 Norm= 1.75D-06 Max= 3.88D-07 + Root I= 4 Norm= 1.43D-05 Max= 2.62D-06 + Root I= 5 Norm= 3.55D-06 Max= 7.06D-07 + Root I= 6 Norm= 3.34D-06 Max= 6.63D-07 + Root I= 7 Norm= 4.53D-06 Max= 1.02D-06 + Root I= 8 Norm= 2.80D-06 Max= 5.31D-07 + Root I= 9 Norm= 2.79D-06 Max= 5.49D-07 + Root I= 10 Norm= 4.51D-05 Max= 1.39D-05 + New vectors created: 8 + + Right Eigenvector. + + Vector Nr. 100 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 101 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 102 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 103 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 104 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 105 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 106 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 107 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 107, NOld= 99, NNew= 8 + Right eigenvalues (eV) at iteration 9 + Root 1 = 8.598456428811 + Root 2 = 8.657799147282 + Root 3 = 12.978654259192 + Root 4 = 13.098977443713 + Root 5 = 16.219965572374 + Root 6 = 16.219965573407 + Root 7 = 16.362261956721 + Root 8 = 16.414581089218 + Root 9 = 16.414581090128 + Root 10 = 16.426891578855 + Norms of the Right Residuals + Root I= 1 Norm= 3.68D-06 Max= 8.32D-07 + Root I= 2 Norm= 6.56D-07 Max= 1.15D-07 + Root I= 3 Norm= 1.74D-06 Max= 4.05D-07 + Root I= 4 Norm= 2.06D-06 Max= 4.26D-07 + Root I= 5 Norm= 4.73D-07 Max= 8.84D-08 + Root I= 6 Norm= 4.53D-07 Max= 9.88D-08 + Root I= 7 Norm= 4.61D-07 Max= 8.98D-08 + Root I= 8 Norm= 3.60D-07 Max= 8.21D-08 + Root I= 9 Norm= 3.58D-07 Max= 6.83D-08 + Root I= 10 Norm= 8.25D-06 Max= 1.28D-06 + New vectors created: 5 + + Right Eigenvector. + + Vector Nr. 108 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 109 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 110 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 111 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 112 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 112, NOld= 107, NNew= 5 + Right eigenvalues (eV) at iteration 10 + Root 1 = 8.598456428811 + Root 2 = 8.657799141822 + Root 3 = 12.978654259192 + Root 4 = 13.098977408581 + Root 5 = 16.219965580399 + Root 6 = 16.219965581556 + Root 7 = 16.362261956721 + Root 8 = 16.414581123782 + Root 9 = 16.414581126422 + Root 10 = 16.426891550014 + Norms of the Right Residuals + Root I= 1 Norm= 3.68D-06 Max= 8.32D-07 + Root I= 2 Norm= 6.58D-07 Max= 1.19D-07 + Root I= 3 Norm= 1.74D-06 Max= 4.05D-07 + Root I= 4 Norm= 2.02D-06 Max= 4.67D-07 + Root I= 5 Norm= 1.58D-07 Max= 3.07D-08 + Root I= 6 Norm= 1.69D-07 Max= 3.06D-08 + Root I= 7 Norm= 4.61D-07 Max= 8.98D-08 + Root I= 8 Norm= 1.72D-07 Max= 2.62D-08 + Root I= 9 Norm= 1.55D-07 Max= 2.55D-08 + Root I= 10 Norm= 9.46D-07 Max= 1.55D-07 + New vectors created: 4 + + Right Eigenvector. + + Vector Nr. 113 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 114 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 115 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 116 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 116, NOld= 112, NNew= 4 + Right eigenvalues (eV) at iteration 11 + Root 1 = 8.598456428811 + Root 2 = 8.657799141822 + Root 3 = 12.978654259192 + Root 4 = 13.098977408581 + Root 5 = 16.219965567611 + Root 6 = 16.219965570955 + Root 7 = 16.362261956721 + Root 8 = 16.414581123956 + Root 9 = 16.414581124570 + Root 10 = 16.426891550013 + Norms of the Right Residuals + Root I= 1 Norm= 3.68D-06 Max= 8.32D-07 + Root I= 2 Norm= 6.58D-07 Max= 1.19D-07 + Root I= 3 Norm= 1.74D-06 Max= 4.05D-07 + Root I= 4 Norm= 2.02D-06 Max= 4.67D-07 + Root I= 5 Norm= 1.52D-07 Max= 2.99D-08 + Root I= 6 Norm= 1.41D-07 Max= 2.46D-08 + Root I= 7 Norm= 4.61D-07 Max= 8.98D-08 + Root I= 8 Norm= 2.21D-07 Max= 3.89D-08 + Root I= 9 Norm= 2.27D-07 Max= 3.71D-08 + Root I= 10 Norm= 9.46D-07 Max= 1.55D-07 + New vectors created: 4 + + Right Eigenvector. + + Vector Nr. 117 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 118 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 119 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 120 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 120, NOld= 116, NNew= 4 + Right eigenvalues (eV) at iteration 12 + Root 1 = 8.598456428811 + Root 2 = 8.657799141822 + Root 3 = 12.978654259192 + Root 4 = 13.098977408581 + Root 5 = 16.219965567969 + Root 6 = 16.219965569292 + Root 7 = 16.362261956722 + Root 8 = 16.414581124904 + Root 9 = 16.414581126153 + Root 10 = 16.426891550014 + Norms of the Right Residuals + Root I= 1 Norm= 3.68D-06 Max= 8.32D-07 + Root I= 2 Norm= 6.58D-07 Max= 1.19D-07 + Root I= 3 Norm= 1.74D-06 Max= 4.05D-07 + Root I= 4 Norm= 2.02D-06 Max= 4.67D-07 + Root I= 5 Norm= 1.80D-07 Max= 4.16D-08 + Root I= 6 Norm= 1.68D-07 Max= 3.77D-08 + Root I= 7 Norm= 4.61D-07 Max= 8.98D-08 + Root I= 8 Norm= 1.51D-07 Max= 2.64D-08 + Root I= 9 Norm= 1.33D-07 Max= 1.67D-08 + Root I= 10 Norm= 9.46D-07 Max= 1.55D-07 + New vectors created: 3 + + Right Eigenvector. + + Vector Nr. 121 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 122 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 123 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 123, NOld= 120, NNew= 3 + Right eigenvalues (eV) at iteration 13 + Root 1 = 8.598456428811 + Root 2 = 8.657799141822 + Root 3 = 12.978654259192 + Root 4 = 13.098977408581 + Root 5 = 16.219965568088 + Root 6 = 16.219965568088 + Root 7 = 16.362261956722 + Root 8 = 16.414581125810 + Root 9 = 16.414581125810 + Root 10 = 16.426891550013 + Norms of the Right Residuals + Root I= 1 Norm= 3.68D-06 Max= 8.32D-07 + Root I= 2 Norm= 6.58D-07 Max= 1.19D-07 + Root I= 3 Norm= 1.74D-06 Max= 4.05D-07 + Root I= 4 Norm= 2.02D-06 Max= 4.67D-07 + Root I= 5 Norm= 1.11D-07 Max= 1.50D-08 + Root I= 6 Norm= 1.21D-07 Max= 2.29D-08 + Root I= 7 Norm= 4.61D-07 Max= 8.98D-08 + Root I= 8 Norm= 1.03D-07 Max= 1.35D-08 + Root I= 9 Norm= 1.24D-07 Max= 2.35D-08 + Root I= 10 Norm= 9.46D-07 Max= 1.55D-07 + New vectors created: 0 + Final Eigenvalues for Irrep 1: + Root Hartree eV nm + 1 0.315987473217 8.598456428811 144.193540513343 + 2 0.318168277887 8.657799141822 143.205202050812 + 3 0.476956788590 12.978654259192 95.529309176403 + 4 0.481378583160 13.098977408581 94.651806530165 + 5 0.596072792595 16.219965568088 76.439242131272 + 6 0.596072792595 16.219965568088 76.439242131272 + 7 0.601302088884 16.362261956722 75.774479023707 + 8 0.603224783053 16.414581125810 75.532958527374 + 9 0.603224783053 16.414581125810 75.532958527374 + 10 0.603677182838 16.426891550013 75.476353614752 + + ============================================== + + EOM-CCSD transition properties + + ============================================== + + Excitation energies and oscillator strengths: + + ---------------------------------------------- + Excited State 1: Singlet-A 8.5985 eV 144.19 nm f=? + Right Eigenvector + Alpha Singles Amplitudes + I SymI A SymA Value + 1 1 2 1 0.643997 + Beta Singles Amplitudes + I SymI A SymA Value + 1 1 2 1 0.643997 + Alpha-Beta Doubles Amplitudes + I SymI J SymJ A SymA B SymB Value + 1 1 1 1 2 1 3 1 -0.250283 + 1 1 1 1 2 1 5 1 -0.104371 + 1 1 1 1 3 1 2 1 -0.250283 + 1 1 1 1 5 1 2 1 -0.104371 + + ---------------------------------------------- + Excited State 2: Singlet-A 8.6578 eV 143.21 nm f=? + Right Eigenvector + Alpha Singles Amplitudes + I SymI A SymA Value + 1 1 3 1 -0.216815 + Beta Singles Amplitudes + I SymI A SymA Value + 1 1 3 1 -0.216815 + Alpha-Beta Doubles Amplitudes + I SymI J SymJ A SymA B SymB Value + 1 1 1 1 2 1 2 1 0.935111 + + ---------------------------------------------- + Excited State 3: Singlet-A 12.9787 eV 95.53 nm f=? + Right Eigenvector + Alpha Singles Amplitudes + I SymI A SymA Value + 1 1 4 1 -0.527405 + Beta Singles Amplitudes + I SymI A SymA Value + 1 1 4 1 -0.527405 + Alpha-Beta Doubles Amplitudes + I SymI J SymJ A SymA B SymB Value + 1 1 1 1 2 1 3 1 0.435095 + 1 1 1 1 2 1 5 1 -0.125793 + 1 1 1 1 3 1 2 1 0.435095 + 1 1 1 1 5 1 2 1 -0.125793 + + ---------------------------------------------- + Excited State 4: Singlet-A 13.0990 eV 94.65 nm f=? + Right Eigenvector + Alpha Singles Amplitudes + I SymI A SymA Value + 1 1 3 1 0.475098 + 1 1 5 1 -0.102914 + Beta Singles Amplitudes + I SymI A SymA Value + 1 1 3 1 0.475098 + 1 1 5 1 -0.102914 + Alpha-Beta Doubles Amplitudes + I SymI J SymJ A SymA B SymB Value + 1 1 1 1 2 1 2 1 0.261669 + 1 1 1 1 2 1 4 1 -0.454904 + 1 1 1 1 4 1 2 1 -0.454904 + 1 1 1 1 4 1 4 1 -0.175609 + + ---------------------------------------------- + Excited State 5: Singlet-A 16.2200 eV 76.44 nm f=? + Right Eigenvector + Alpha Singles Amplitudes + I SymI A SymA Value + 1 1 9 1 -0.487047 + Beta Singles Amplitudes + I SymI A SymA Value + 1 1 9 1 -0.487047 + Alpha-Beta Doubles Amplitudes + I SymI J SymJ A SymA B SymB Value + 1 1 1 1 2 1 6 1 0.270513 + 1 1 1 1 2 1 7 1 0.421523 + 1 1 1 1 6 1 2 1 0.270513 + 1 1 1 1 7 1 2 1 0.421523 + + ---------------------------------------------- + Excited State 6: Singlet-A 16.2200 eV 76.44 nm f=? + Right Eigenvector + Alpha Singles Amplitudes + I SymI A SymA Value + 1 1 8 1 0.409126 + 1 1 9 1 -0.270216 + Beta Singles Amplitudes + I SymI A SymA Value + 1 1 8 1 0.409126 + 1 1 9 1 -0.270216 + Alpha-Beta Doubles Amplitudes + I SymI J SymJ A SymA B SymB Value + 1 1 1 1 2 1 6 1 -0.148570 + 1 1 1 1 2 1 7 1 0.478315 + 1 1 1 1 6 1 2 1 -0.148570 + 1 1 1 1 7 1 2 1 0.478315 + + ---------------------------------------------- + Excited State 7: Singlet-A 16.3623 eV 75.77 nm f=? + Right Eigenvector + Alpha Singles Amplitudes + I SymI A SymA Value + 1 1 2 1 0.129547 + 1 1 10 1 -0.342842 + Beta Singles Amplitudes + I SymI A SymA Value + 1 1 2 1 0.129547 + 1 1 10 1 -0.342842 + Alpha-Beta Doubles Amplitudes + I SymI J SymJ A SymA B SymB Value + 1 1 1 1 2 1 3 1 0.204926 + 1 1 1 1 2 1 5 1 0.554292 + 1 1 1 1 3 1 2 1 0.204926 + 1 1 1 1 5 1 2 1 0.554292 + + ---------------------------------------------- + Excited State 8: Singlet-A 16.4146 eV 75.53 nm f=? + Right Eigenvector + Alpha Singles Amplitudes + I SymI A SymA Value + 1 1 6 1 0.112732 + 1 1 7 1 0.524764 + Beta Singles Amplitudes + I SymI A SymA Value + 1 1 6 1 0.112732 + 1 1 7 1 0.524764 + Alpha-Beta Doubles Amplitudes + I SymI J SymJ A SymA B SymB Value + 1 1 1 1 2 1 8 1 0.206140 + 1 1 1 1 2 1 9 1 -0.401505 + 1 1 1 1 8 1 2 1 0.206140 + 1 1 1 1 9 1 2 1 -0.401505 + + ---------------------------------------------- + Excited State 9: Singlet-A 16.4146 eV 75.53 nm f=? + Right Eigenvector + Alpha Singles Amplitudes + I SymI A SymA Value + 1 1 6 1 -0.477031 + 1 1 7 1 0.246023 + Beta Singles Amplitudes + I SymI A SymA Value + 1 1 6 1 -0.477031 + 1 1 7 1 0.246023 + Alpha-Beta Doubles Amplitudes + I SymI J SymJ A SymA B SymB Value + 1 1 1 1 2 1 8 1 0.441438 + 1 1 1 1 8 1 2 1 0.441438 + + ---------------------------------------------- + Excited State 10: Singlet-A 16.4269 eV 75.48 nm f=? + Right Eigenvector + Alpha Singles Amplitudes + I SymI A SymA Value + 1 1 3 1 -0.175550 + 1 1 5 1 -0.574298 + Beta Singles Amplitudes + I SymI A SymA Value + 1 1 3 1 -0.175550 + 1 1 5 1 -0.574298 + Alpha-Beta Doubles Amplitudes + I SymI J SymJ A SymA B SymB Value + 1 1 1 1 2 1 2 1 -0.212639 + 1 1 1 1 2 1 4 1 -0.119773 + 1 1 1 1 2 1 10 1 0.308736 + 1 1 1 1 4 1 2 1 -0.119773 + 1 1 1 1 10 1 2 1 0.308736 + Total Energy, E(EOM-CCSD) = -0.397265293740 + SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=2 NState= 10 LETran= 350. + Discarding MO integrals. + Leave Link 913 at Fri Dec 4 13:09:55 2020, MaxMem= 33554432 cpu: 8.4 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l108.exe) + Variable Step Value + -------- ---- ----------- + 1 52 5.858151 + Leave Link 108 at Fri Dec 4 13:09:55 2020, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe) + --------------------------------------------------------------------------------------------------- + Z-MATRIX (ANGSTROMS AND DEGREES) + CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J + --------------------------------------------------------------------------------------------------- + 1 1 H + 2 2 H 1 3.100000( 1) + --------------------------------------------------------------------------------------------------- + Z-Matrix orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 0.000000 0.000000 3.100000 + --------------------------------------------------------------------- + Symmetry turned off by external request. + Stoichiometry H2 + Framework group D*H[C*(H.H)] + Deg. of freedom 1 + Full point group D*H NOp 8 + Rotational constants (GHZ): 0.0000000 104.3611031 104.3611031 + Leave Link 202 at Fri Dec 4 13:09:55 2020, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) + Standard basis: CC-pVQZ (6D, 10F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + 70 basis functions, 74 primitive gaussians, 70 cartesian basis functions + 1 alpha electrons 1 beta electrons + nuclear repulsion energy 0.1707023254 Hartrees. + IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 + IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 + NAtoms= 2 NActive= 2 NUniq= 2 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 1 integral format. + Two-electron integral symmetry is turned off. + Leave Link 301 at Fri Dec 4 13:09:56 2020, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + NBasis= 70 RedAO= T EigKep= 1.78D-03 NBF= 70 + NBsUse= 70 1.00D-06 EigRej= -1.00D+00 NBFU= 70 + Leave Link 302 at Fri Dec 4 13:09:56 2020, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l308.exe) + Leave Link 308 at Fri Dec 4 13:09:56 2020, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Fri Dec 4 13:09:56 2020, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) + Initial guess from the checkpoint file: "./Gau-33080.chk" + B after Tr= 0.000000 0.000000 0.047243 + Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. + Guess basis will be translated and rotated to current coordinates. + JPrj=2 DoOrth=T DoCkMO=T. + Generating alternative initial guess. + ExpMin= 8.99D-02 ExpMax= 8.26D+01 ExpMxC= 8.26D+01 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 + Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Harris En=-0.948113192784129 + Leave Link 401 at Fri Dec 4 13:09:56 2020, MaxMem= 33554432 cpu: 0.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe) + Closed shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + Two-electron integral symmetry not used. + Keep R1 ints in memory in canonical form, NReq=5071519. + IVT= 34094 IEndB= 34094 NGot= 33554432 MDV= 30431484 + LenX= 30431484 LenY= 30426143 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 2485 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + + Cycle 1 Pass 1 IDiag 1: + E=-0.827663843558030 + DIIS: error= 3.09D-04 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin=-0.827663843558030 IErMin= 1 ErrMin= 3.09D-04 + ErrMax= 3.09D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.78D-07 BMatP= 9.78D-07 + IDIUse=3 WtCom= 9.97D-01 WtEn= 3.09D-03 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 1.243 Goal= None Shift= 0.000 + RMSDP=4.35D-05 MaxDP=9.98D-04 OVMax= 1.24D-03 + + Cycle 2 Pass 1 IDiag 1: + E=-0.827666403859217 Delta-E= -0.000002560301 Rises=F Damp=F + DIIS: error= 3.99D-05 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin=-0.827666403859217 IErMin= 2 ErrMin= 3.99D-05 + ErrMax= 3.99D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.29D-08 BMatP= 9.78D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.175D+00 0.118D+01 + Coeff: -0.175D+00 0.118D+01 + Gap= 0.199 Goal= None Shift= 0.000 + RMSDP=1.30D-05 MaxDP=2.88D-04 DE=-2.56D-06 OVMax= 3.26D-04 + + Cycle 3 Pass 1 IDiag 1: + E=-0.827666528991862 Delta-E= -0.000000125133 Rises=F Damp=F + DIIS: error= 5.21D-06 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin=-0.827666528991862 IErMin= 3 ErrMin= 5.21D-06 + ErrMax= 5.21D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.13D-10 BMatP= 3.29D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.252D-01-0.225D+00 0.120D+01 + Coeff: 0.252D-01-0.225D+00 0.120D+01 + Gap= 0.199 Goal= None Shift= 0.000 + RMSDP=1.80D-06 MaxDP=3.66D-05 DE=-1.25D-07 OVMax= 3.71D-05 + + Cycle 4 Pass 1 IDiag 1: + E=-0.827666530411209 Delta-E= -0.000000001419 Rises=F Damp=F + DIIS: error= 2.18D-07 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin=-0.827666530411209 IErMin= 4 ErrMin= 2.18D-07 + ErrMax= 2.18D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.10D-12 BMatP= 4.13D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.254D-02 0.250D-01-0.159D+00 0.114D+01 + Coeff: -0.254D-02 0.250D-01-0.159D+00 0.114D+01 + Gap= 0.199 Goal= None Shift= 0.000 + RMSDP=8.10D-08 MaxDP=1.49D-06 DE=-1.42D-09 OVMax= 1.47D-06 + + Cycle 5 Pass 1 IDiag 1: + E=-0.827666530414194 Delta-E= -0.000000000003 Rises=F Damp=F + DIIS: error= 2.79D-08 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin=-0.827666530414194 IErMin= 5 ErrMin= 2.79D-08 + ErrMax= 2.79D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.64D-15 BMatP= 1.10D-12 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.373D-03-0.375D-02 0.244D-01-0.212D+00 0.119D+01 + Coeff: 0.373D-03-0.375D-02 0.244D-01-0.212D+00 0.119D+01 + Gap= 0.199 Goal= None Shift= 0.000 + RMSDP=6.99D-09 MaxDP=1.01D-07 DE=-2.98D-12 OVMax= 1.49D-07 + + SCF Done: E(RHF) = -0.827666530414 A.U. after 5 cycles + NFock= 5 Conv=0.70D-08 -V/T= 2.2466 + KE= 6.639333185492D-01 PE=-2.006764885070D+00 EE= 3.444627107547D-01 + Leave Link 502 at Fri Dec 4 13:09:57 2020, MaxMem= 33554432 cpu: 0.3 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) + Range of M.O.s used for correlation: 1 70 + NBasis= 70 NAE= 1 NBE= 1 NFC= 0 NFV= 0 + NROrb= 70 NOA= 1 NOB= 1 NVA= 69 NVB= 69 + + **** Warning!!: The largest alpha MO coefficient is 0.12387460D+02 + + Leave Link 801 at Fri Dec 4 13:09:57 2020, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l914.exe) + RHF ground state + Change in basis so generating new CIS guesses. + MDV= 33554432 DFT=F DoStab=F Mixed=F DoRPA=F DoScal=F NonHer=F + Keep R1, R2, and R3 ints in memory in canonical form, NReq=11207707. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 2485 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Making orbital integer symmetry assigments: + 40 initial guesses have been made. + Convergence on wavefunction: 0.001000000000000 + Davidson Disk Diagonalization: ConvIn= 1.00D-03 SkipCon=T Conv= 1.00D-03. + Max sub-space: 200 roots to seek: 40 dimension of matrix: 138 + Iteration 1 Dimension 40 NMult 0 NNew 40 + CISAX will form 40 AO SS matrices at one time. + NMat= 40 NSing= 40 JSym2X= 0. + New state 5 was old state 6 + New state 6 was old state 5 + New state 7 was old state 8 + New state 8 was old state 7 + Excitation Energies [eV] at current iteration: + Root 1 : 5.312544497157565 + Root 2 : 11.250967918377330 + Root 3 : 12.090853595505920 + Root 4 : 14.464899119246590 + Root 5 : 15.879581234678340 + Root 6 : 15.879581234678390 + Root 7 : 16.505474172209700 + Root 8 : 16.505474172209910 + Root 9 : 19.466794523818680 + Root 10 : 32.768437120458690 + Root 11 : 33.894869222469330 + Root 12 : 48.850648389827970 + Root 13 : 50.255848652725840 + Root 14 : 50.255848652727260 + Root 15 : 51.402881249798410 + Root 16 : 51.402881249800370 + Root 17 : 53.377967912019980 + Root 18 : 56.442404840531740 + Root 19 : 56.442404840531940 + Root 20 : 56.488939327694870 + Root 21 : 56.488939327695050 + Root 22 : 56.489171525001550 + Root 23 : 56.489171525001550 + Root 24 : 56.525127354197910 + Root 25 : 56.525127354197960 + Root 26 : 56.569766325443640 + Root 27 : 59.005559558094300 + Root 28 : 82.253249952646870 + Root 29 : 84.127527134635740 + Root 30 : 118.961244316051400 + Root 31 : 119.296174285185400 + Root 32 : 119.296174285191600 + Root 33 : 120.383876284243000 + Root 34 : 120.383876284251300 + Root 35 : 123.678726025577700 + Root 36 : 162.634017566434900 + Root 37 : 162.634017566435000 + Root 38 : 162.635112908244300 + Root 39 : 162.635112908244300 + Root 40 : 162.646266688897600 + Iteration 2 Dimension 61 NMult 40 NNew 21 + CISAX will form 21 AO SS matrices at one time. + NMat= 21 NSing= 21 JSym2X= 0. + Root 1 has converged. + Root 2 has converged. + Root 3 has converged. + Root 4 has converged. + New state 5 was old state 6 + Root 5 not converged, maximum delta is 0.503969944766827 + New state 6 was old state 5 + Root 6 not converged, maximum delta is 0.503969944766827 + Root 7 not converged, maximum delta is 0.284252167015741 + Root 8 not converged, maximum delta is 0.284252167015741 + Root 9 has converged. + Root 10 has converged. + Excitation Energies [eV] at current iteration: + Root 1 : 5.312508977485081 Change is -0.000035519672484 + Root 2 : 11.250920425345430 Change is -0.000047493031897 + Root 3 : 12.090801076135520 Change is -0.000052519370399 + Root 4 : 14.464891316256940 Change is -0.000007802989650 + Root 5 : 15.879574778359640 Change is -0.000006456318749 + Root 6 : 15.879574778359660 Change is -0.000006456318683 + Root 7 : 16.505466144404460 Change is -0.000008027805239 + Root 8 : 16.505466144404520 Change is -0.000008027805387 + Root 9 : 19.466781204341330 Change is -0.000013319477351 + Root 10 : 32.768322916432400 Change is -0.000114204026292 + Root 11 : 33.894745534131450 Change is -0.000123688337882 + Root 12 : 48.850588114759530 Change is -0.000060275068438 + Root 13 : 50.255785399781780 Change is -0.000063252944061 + Root 14 : 50.255785399782970 Change is -0.000063252944296 + Root 15 : 51.402816986631360 Change is -0.000064263167054 + Root 16 : 51.402816986633300 Change is -0.000064263167066 + Root 17 : 53.377874325127810 Change is -0.000093586892172 + Root 18 : 56.442283461660790 Change is -0.000121378871157 + Root 19 : 56.442283461660890 Change is -0.000121378870843 + Root 20 : 56.488804002466170 Change is -0.000135325228701 + Root 21 : 56.488804002466250 Change is -0.000135325228798 + Root 22 : 56.489034368995250 Change is -0.000137156006300 + Root 23 : 56.489034368995540 Change is -0.000137156006010 + Root 24 : 56.524996247118590 Change is -0.000131107079320 + Root 25 : 56.524996247118640 Change is -0.000131107079332 + Root 26 : 56.569645123201110 Change is -0.000121202242531 + Root 27 : 59.005442031570120 Change is -0.000117526524181 + Root 28 : 82.252595815342030 Change is -0.000654137304825 + Root 29 : 84.126879709314410 Change is -0.000647425321342 + Root 30 : 118.960817714116900 Change is -0.000426601934576 + Root 31 : 119.295743409936100 Change is -0.000430875249297 + Root 32 : 119.295743409942300 Change is -0.000430875249297 + Root 33 : 120.383440863903100 Change is -0.000435420339906 + Root 34 : 120.383440863911200 Change is -0.000435420340051 + Root 35 : 123.678298552773900 Change is -0.000427472803824 + Root 36 : 162.634016666737400 Change is -0.000000899697510 + Root 37 : 162.634016666737400 Change is -0.000000899697534 + Root 38 : 162.635112336571600 Change is -0.000000571672722 + Root 39 : 162.635112336571600 Change is -0.000000571672649 + Root 40 : 162.646265907421700 Change is -0.000000781475892 + Convergence achieved on expansion vectors. + *********************************************************************** + Excited states from singles matrix: + *********************************************************************** + + 1PDM for each excited state written to RWF 633 + Ground to excited state transition densities written to RWF 633 + Ground to excited state transition electric dipole moments (Au): + state X Y Z Dip. S. Osc. + 1 0.0000 0.0000 4.1289 17.0482 2.2189 + 2 0.0000 0.0000 0.0000 0.0000 0.0000 + 3 0.0000 0.0000 0.1959 0.0384 0.0114 + 4 0.0000 0.0000 0.0000 0.0000 0.0000 + 5 0.3531 1.4662 0.0000 2.2746 0.8849 + 6 1.4662 -0.3531 0.0000 2.2746 0.8849 + 7 0.0000 0.0000 0.0000 0.0000 0.0000 + 8 0.0000 0.0000 0.0000 0.0000 0.0000 + 9 0.0000 0.0000 0.8661 0.7502 0.3578 + 10 0.0000 0.0000 0.0000 0.0000 0.0000 + Ground to excited state transition velocity dipole moments (Au): + state X Y Z Dip. S. Osc. + 1 0.0000 0.0000 -0.1395 0.0195 0.0665 + 2 0.0000 0.0000 0.0000 0.0000 0.0000 + 3 0.0000 0.0000 0.1748 0.0306 0.0459 + 4 0.0000 0.0000 0.0000 0.0000 0.0000 + 5 -0.1356 -0.5629 0.0000 0.3352 0.3829 + 6 -0.5629 0.1356 0.0000 0.3352 0.3829 + 7 0.0000 0.0000 0.0000 0.0000 0.0000 + 8 0.0000 0.0000 0.0000 0.0000 0.0000 + 9 0.0000 0.0000 -0.4677 0.2187 0.2038 + 10 0.0000 0.0000 0.0000 0.0000 0.0000 + Ground to excited state transition magnetic dipole moments (Au): + state X Y Z + 1 0.0000 0.0000 0.0000 + 2 0.0000 0.0000 0.0000 + 3 0.0000 0.0000 0.0000 + 4 0.0000 0.0000 0.0000 + 5 1.6487 -0.3971 0.0000 + 6 -0.3971 -1.6487 0.0000 + 7 -0.8452 1.3218 0.0000 + 8 -1.3218 -0.8452 0.0000 + 9 0.0000 0.0000 0.0000 + 10 0.0000 0.0000 0.0000 + Ground to excited state transition velocity quadrupole moments (Au): + state XX YY ZZ XY XZ YZ + 1 0.0000 0.0000 -0.8173 0.0000 0.0000 0.0000 + 2 -0.7542 -0.7542 0.1379 0.0000 0.0000 0.0000 + 3 0.0000 0.0000 1.0243 0.0000 0.0000 0.0000 + 4 0.2541 0.2541 3.1915 0.0000 0.0000 0.0000 + 5 0.0000 0.0000 0.0000 0.0000 -0.3971 -1.6487 + 6 0.0000 0.0000 0.0000 0.0000 -1.6487 0.3971 + 7 0.0000 0.0000 0.0000 0.0000 1.4979 0.9578 + 8 0.0000 0.0000 0.0000 0.0000 -0.9578 1.4979 + 9 0.0000 0.0000 -2.7396 0.0000 0.0000 0.0000 + 10 0.0463 0.0463 0.5171 0.0000 0.0000 0.0000 + <0|del|b> * + <0|del|b> * + Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss) + state XX YY ZZ R(velocity) E-M Angle + 1 0.0000 0.0000 0.0000 0.0000 90.00 + 2 0.0000 0.0000 0.0000 0.0000 90.00 + 3 0.0000 0.0000 0.0000 0.0000 90.00 + 4 0.0000 0.0000 0.0000 0.0000 90.00 + 5 0.0000 0.0000 0.0000 0.0000 90.00 + 6 0.0000 0.0000 0.0000 0.0000 90.00 + 7 0.0000 0.0000 0.0000 0.0000 90.00 + 8 0.0000 0.0000 0.0000 0.0000 90.00 + 9 0.0000 0.0000 0.0000 0.0000 90.00 + 10 0.0000 0.0000 0.0000 0.0000 90.00 + 1/2[<0|r|b>* + (<0|rxdel|b>*)*] + Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss) + state XX YY ZZ R(length) + 1 0.0000 0.0000 0.0000 0.0000 + 2 0.0000 0.0000 0.0000 0.0000 + 3 0.0000 0.0000 0.0000 0.0000 + 4 0.0000 0.0000 0.0000 0.0000 + 5 -411.7014 411.7026 0.0000 0.0004 + 6 411.7026 -411.7014 0.0000 0.0004 + 7 0.0000 0.0000 0.0000 0.0000 + 8 0.0000 0.0000 0.0000 0.0000 + 9 0.0000 0.0000 0.0000 0.0000 + 10 0.0000 0.0000 0.0000 0.0000 + 1/2[<0|del|b>* + (<0|r|b>*)*] (Au) + state X Y Z Dip. S. Osc.(frdel) + 1 0.0000 0.0000 -0.5760 0.5760 0.3840 + 2 0.0000 0.0000 0.0000 0.0000 0.0000 + 3 0.0000 0.0000 0.0343 -0.0343 -0.0228 + 4 0.0000 0.0000 0.0000 0.0000 0.0000 + 5 -0.0479 -0.8253 0.0000 0.8732 0.5821 + 6 -0.8253 -0.0479 0.0000 0.8732 0.5821 + 7 0.0000 0.0000 0.0000 0.0000 0.0000 + 8 0.0000 0.0000 0.0000 0.0000 0.0000 + 9 0.0000 0.0000 -0.4050 0.4050 0.2700 + 10 0.0000 0.0000 0.0000 0.0000 0.0000 + + Excitation energies and oscillator strengths: + + Excited state symmetry could not be determined. + Excited State 1: Singlet-?Sym 5.3125 eV 233.38 nm f=2.2189 =0.000 + 1 -> 2 0.69578 + 1 -> 4 -0.12146 + + Excited state symmetry could not be determined. + Excited State 2: Singlet-?Sym 11.2509 eV 110.20 nm f=0.0000 =0.000 + 1 -> 3 0.70348 + + Excited state symmetry could not be determined. + Excited State 3: Singlet-?Sym 12.0908 eV 102.54 nm f=0.0114 =0.000 + 1 -> 2 0.12052 + 1 -> 4 0.69607 + + Excited state symmetry could not be determined. + Excited State 4: Singlet-?Sym 14.4649 eV 85.71 nm f=0.0000 =0.000 + 1 -> 5 0.70351 + + Excited state symmetry could not be determined. + Excited State 5: Singlet-?Sym 15.8796 eV 78.08 nm f=0.8849 =0.000 + 1 -> 6 -0.23138 + 1 -> 7 0.66815 + + Excited state symmetry could not be determined. + Excited State 6: Singlet-?Sym 15.8796 eV 78.08 nm f=0.8849 =0.000 + 1 -> 6 0.66815 + 1 -> 7 0.23138 + + Excited state symmetry could not be determined. + Excited State 7: Singlet-?Sym 16.5055 eV 75.12 nm f=0.0000 =0.000 + 1 -> 8 0.51891 + 1 -> 9 0.48028 + + Excited state symmetry could not be determined. + Excited State 8: Singlet-?Sym 16.5055 eV 75.12 nm f=0.0000 =0.000 + 1 -> 8 -0.48028 + 1 -> 9 0.51891 + + Excited state symmetry could not be determined. + Excited State 9: Singlet-?Sym 19.4668 eV 63.69 nm f=0.3578 =0.000 + 1 -> 10 0.70567 + + Excited state symmetry could not be determined. + Excited State 10: Singlet-?Sym 32.7683 eV 37.84 nm f=0.0000 =0.000 + 1 -> 11 0.70695 + This state for optimization and/or second-order correction. + Total Energy, E(CIS) = 0.376547231166 + Copying the excited state density for this state as the 1-particle RhoCI density. + SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 10 LETran= 190. + Leave Link 914 at Fri Dec 4 13:09:59 2020, MaxMem= 33554432 cpu: 0.6 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) + Windowed orbitals will be sorted by symmetry type. + Range of M.O.s used for correlation: 1 70 + NBasis= 70 NAE= 1 NBE= 1 NFC= 0 NFV= 0 + NROrb= 70 NOA= 1 NOB= 1 NVA= 69 NVB= 69 + + **** Warning!!: The largest alpha MO coefficient is 0.12387460D+02 + + Leave Link 801 at Fri Dec 4 13:09:59 2020, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe) + Closed-shell transformation, MDV= 33554432 ITran=4 ISComp=1. + Semi-Direct transformation. + ModeAB= 2 MOrb= 1 LenV= 33276369 + LASXX= 166635 LTotXX= 166635 LenRXX= 166635 + LTotAB= 173881 MaxLAS= 173950 LenRXY= 173950 + NonZer= 333270 LenScr= 917504 LnRSAI= 0 + LnScr1= 0 LExtra= 0 Total= 1258089 + MaxDsk= -1 SrtSym= F ITran= 4 + DoSDTr: NPSUse= 1 + JobTyp=0 Pass 1: I= 1 to 1. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Complete sort for second half transformation. + Second half transformation complete. + Spin components of T(2) and E(2): + alpha-alpha T2 = 0.0000000000D+00 E2= 0.0000000000D+00 + alpha-beta T2 = 0.2098263234D+00 E2= -0.1012536460D+00 + beta-beta T2 = 0.0000000000D+00 E2= 0.0000000000D+00 + ANorm= 0.1099921053D+01 + E2 = -0.1012536460D+00 EUMP2 = -0.92892017643059D+00 + Leave Link 804 at Fri Dec 4 13:10:00 2020, MaxMem= 33554432 cpu: 0.3 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe) + CIDS: MDV= 33554432. + IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0 + Using DD3R+UMP44R for 1st iteration, S=T. + Using DD4RQ for 2nd and later iterations. + Keep R2 and R3 ints in memory in canonical form, NReq=8119048. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 2485 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Coupled Cluster theory with single and double substitutions + =========================================================== + Iterations= 50 Convergence= 0.100D-07 + Iteration Nr. 1 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + MP4(R+Q)= 0.21245680D-01 + Maximum subspace dimension= 5 + Norm of the A-vectors is 2.4734895D-01 conv= 1.00D-06. + RLE energy= -0.1500542847 + E3= -0.54603004D-01 EUMP3= -0.98352318047D+00 + E4(DQ)= -0.28716663D-01 UMP4(DQ)= -0.10122398439D+01 + E4(SDQ)= -0.38687551D-01 UMP4(SDQ)= -0.10222107312D+01 + VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: + DE(Corr)= -0.13418602 E(Corr)= -0.96185255295 + NORM(A)= 0.12826210D+01 + Iteration Nr. 2 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Norm of the A-vectors is 1.0037393D-01 conv= 1.00D-06. + RLE energy= -0.1894918086 + DE(Corr)= -0.17042770 E(CORR)= -0.99809423444 Delta=-3.62D-02 + NORM(A)= 0.14304067D+01 + Iteration Nr. 3 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Norm of the A-vectors is 8.9611473D-02 conv= 1.00D-06. + RLE energy= -0.1619444906 + DE(Corr)= -0.17343290 E(CORR)= -1.0010994329 Delta=-3.01D-03 + NORM(A)= 0.13184114D+01 + Iteration Nr. 4 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Norm of the A-vectors is 5.0882686D-02 conv= 1.00D-06. + RLE energy= -0.1768579160 + DE(Corr)= -0.17113397 E(CORR)= -0.99880049955 Delta= 2.30D-03 + NORM(A)= 0.13785051D+01 + Iteration Nr. 5 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Norm of the A-vectors is 1.8439611D-02 conv= 1.00D-06. + RLE energy= -0.1729764146 + DE(Corr)= -0.17375320 E(CORR)= -1.0014197338 Delta=-2.62D-03 + NORM(A)= 0.13619341D+01 + Iteration Nr. 6 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Norm of the A-vectors is 6.8954798D-04 conv= 1.00D-06. + RLE energy= -0.1731330129 + DE(Corr)= -0.17307765 E(CORR)= -1.0007441829 Delta= 6.76D-04 + NORM(A)= 0.13626264D+01 + Iteration Nr. 7 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Norm of the A-vectors is 3.6649393D-05 conv= 1.00D-06. + RLE energy= -0.1731177937 + DE(Corr)= -0.17312847 E(CORR)= -1.0007950045 Delta=-5.08D-05 + NORM(A)= 0.13625645D+01 + Iteration Nr. 8 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Norm of the A-vectors is 5.6159138D-05 conv= 1.00D-06. + RLE energy= -0.1731317634 + DE(Corr)= -0.17312771 E(CORR)= -1.0007942372 Delta= 7.67D-07 + NORM(A)= 0.13626213D+01 + Iteration Nr. 9 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Norm of the A-vectors is 1.2728658D-05 conv= 1.00D-06. + RLE energy= -0.1731286752 + DE(Corr)= -0.17312946 E(CORR)= -1.0007959862 Delta=-1.75D-06 + NORM(A)= 0.13626089D+01 + Iteration Nr. 10 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Norm of the A-vectors is 2.5563265D-06 conv= 1.00D-06. + RLE energy= -0.1731292104 + DE(Corr)= -0.17312913 E(CORR)= -1.0007956640 Delta= 3.22D-07 + NORM(A)= 0.13626111D+01 + Iteration Nr. 11 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Norm of the A-vectors is 1.1491660D-07 conv= 1.00D-06. + RLE energy= -0.1731292080 + DE(Corr)= -0.17312920 E(CORR)= -1.0007957265 Delta=-6.25D-08 + NORM(A)= 0.13626111D+01 + Iteration Nr. 12 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Norm of the A-vectors is 9.2431999D-08 conv= 1.00D-06. + RLE energy= -0.1731291938 + DE(Corr)= -0.17312919 E(CORR)= -1.0007957233 Delta= 3.22D-09 + NORM(A)= 0.13626110D+01 + CI/CC converged in 12 iterations to DelEn= 3.22D-09 Conv= 1.00D-08 ErrA1= 9.24D-08 Conv= 1.00D-06 + Dominant configurations: + *********************** + Spin Case I J A B Value + AA 1 3 0.154709D+00 + ABAB 1 1 2 2 -0.869505D+00 + ABAB 1 1 2 4 -0.147072D+00 + ABAB 1 1 4 2 -0.147072D+00 + Largest amplitude= 8.70D-01 + + Z-AMPLITUDE ITERATIONS + + + ====================================== + + EOM-CCSD + + ====================================== + + Processing Closed Shell Singlets + + ***************************************************** + Starting Irrep 1 + Dimension of the space: + Singles AA= 69, Singles BB= 69, Doubles AA= 0, + Doubles AB= 4761, Doubles BB= 0, Total= 4830 + EnOnly = T DoTwo = F, DoSame = F, DoRgt = T, DoLft = F, DoTrip = F, + MSek = 10, InMSek = 10, MConv = 10, MaxMI = 200, Conv = 1.00D-05 + + Right Eigenvector. + + Vector Nr. 1 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 2 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 3 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 4 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 5 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 6 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 7 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 8 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 9 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 10 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 10, NOld= 0, NNew= 10 + Right eigenvalues (eV) at iteration 1 + Root 1 = 10.214300246912 + Root 2 = 15.634702175667 + Root 3 = 16.948120039188 + Root 4 = 18.927090305377 + Root 5 = 20.401206617480 + Root 6 = 20.401206617480 + Root 7 = 21.061887952075 + Root 8 = 21.061887952075 + Root 9 = 24.080920186848 + Root 10 = 37.515927646855 + Right complex eigenvalues found among the MSek states: 4 + Norms of the Right Residuals + Root I= 1 Norm= 4.22D-01 Max= 7.91D-02 + Root I= 2 Norm= 4.69D-01 Max= 1.90D-01 + Root I= 3 Norm= 4.81D-01 Max= 1.36D-01 + Root I= 4 Norm= 3.27D-01 Max= 1.46D-01 + Root I= 5 Norm= 3.60D-01 Max= 1.72D-01 + Root I= 6 Norm= 3.60D-01 Max= 1.69D-01 + Root I= 7 Norm= 3.74D-01 Max= 1.76D-01 + Root I= 8 Norm= 3.74D-01 Max= 1.71D-01 + Root I= 9 Norm= 4.03D-01 Max= 1.56D-01 + Root I= 10 Norm= 5.66D-01 Max= 1.99D-01 + Root I= 11 Norm= 8.42D-01 Max= 7.17D-01 + Root I= 12 Norm= 8.42D-01 Max= 6.38D-01 + Root I= 13 Norm= 8.67D-01 Max= 7.34D-01 + Root I= 14 Norm= 8.67D-01 Max= 7.73D-01 + New vectors created: 14 + + Right Eigenvector. + + Vector Nr. 11 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 12 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 13 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 14 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 15 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 16 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 17 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 18 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 19 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 20 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 21 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 22 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 23 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 24 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 24, NOld= 10, NNew= 14 + Right eigenvalues (eV) at iteration 2 + Root 1 = 8.756822972555 + Root 2 = 11.459337542789 + Root 3 = 13.280765074460 + Root 4 = 14.099958188278 + Root 5 = 16.453008173566 + Root 6 = 16.453008173566 + Root 7 = 16.658413307238 + Root 8 = 16.658413307238 + Root 9 = 16.777600281501 + Root 10 = 17.064552416239 + Right complex eigenvalues found among the MSek states: 4 + Norms of the Right Residuals + Root I= 1 Norm= 1.57D-01 Max= 4.41D-02 + Root I= 2 Norm= 3.37D-01 Max= 1.04D-01 + Root I= 3 Norm= 1.87D-01 Max= 6.69D-02 + Root I= 4 Norm= 3.27D-01 Max= 1.00D-01 + Root I= 5 Norm= 1.04D-01 Max= 4.06D-02 + Root I= 6 Norm= 1.04D-01 Max= 4.88D-02 + Root I= 7 Norm= 1.01D-01 Max= 4.57D-02 + Root I= 8 Norm= 1.02D-01 Max= 4.17D-02 + Root I= 9 Norm= 1.84D-01 Max= 3.66D-02 + Root I= 10 Norm= 2.33D-01 Max= 5.91D-02 + Root I= 11 Norm= 6.65D-01 Max= 3.76D-01 + Root I= 12 Norm= 6.65D-01 Max= 3.84D-01 + Root I= 13 Norm= 6.60D-01 Max= 4.00D-01 + Root I= 14 Norm= 6.60D-01 Max= 4.25D-01 + New vectors created: 14 + + Right Eigenvector. + + Vector Nr. 25 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 26 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 27 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 28 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 29 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 30 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 31 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 32 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 33 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 34 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 35 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 36 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 37 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 38 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 38, NOld= 24, NNew= 14 + Right eigenvalues (eV) at iteration 3 + Root 1 = 8.656803796977 + Root 2 = 9.059994194194 + Root 3 = 12.995230109931 + Root 4 = 13.222229481089 + Root 5 = 16.243688883526 + Root 6 = 16.243688883526 + Root 7 = 16.328267132820 + Root 8 = 16.436828163193 + Root 9 = 16.436828163193 + Root 10 = 16.470977849229 + Right complex eigenvalues found among the MSek states: 4 + Norms of the Right Residuals + Root I= 1 Norm= 2.83D-02 Max= 6.56D-03 + Root I= 2 Norm= 1.74D-01 Max= 2.92D-02 + Root I= 3 Norm= 3.95D-02 Max= 8.66D-03 + Root I= 4 Norm= 8.70D-02 Max= 1.76D-02 + Root I= 5 Norm= 2.38D-02 Max= 6.19D-03 + Root I= 6 Norm= 2.38D-02 Max= 6.19D-03 + Root I= 7 Norm= 4.10D-02 Max= 6.99D-03 + Root I= 8 Norm= 2.62D-02 Max= 8.12D-03 + Root I= 9 Norm= 2.62D-02 Max= 6.75D-03 + Root I= 10 Norm= 9.04D-02 Max= 1.29D-02 + Root I= 11 Norm= 6.17D-01 Max= 3.47D-01 + Root I= 12 Norm= 6.17D-01 Max= 3.47D-01 + Root I= 13 Norm= 6.58D-01 Max= 4.00D-01 + Root I= 14 Norm= 6.58D-01 Max= 4.07D-01 + New vectors created: 14 + + Right Eigenvector. + + Vector Nr. 39 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 40 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 41 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 42 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 43 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 44 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 45 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 46 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 47 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 48 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 49 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 50 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 51 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 52 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 52, NOld= 38, NNew= 14 + Right eigenvalues (eV) at iteration 4 + Root 1 = 8.656298320696 + Root 2 = 8.720973136092 + Root 3 = 12.986491207874 + Root 4 = 13.116617135698 + Root 5 = 16.222739175891 + Root 6 = 16.222739175891 + Root 7 = 16.305904275097 + Root 8 = 16.411656193768 + Root 9 = 16.416041171616 + Root 10 = 16.416041171616 + Right complex eigenvalues found among the MSek states: 4 + Norms of the Right Residuals + Root I= 1 Norm= 3.76D-03 Max= 9.44D-04 + Root I= 2 Norm= 2.56D-02 Max= 5.23D-03 + Root I= 3 Norm= 5.32D-03 Max= 1.34D-03 + Root I= 4 Norm= 2.28D-02 Max= 5.61D-03 + Root I= 5 Norm= 5.36D-03 Max= 1.15D-03 + Root I= 6 Norm= 5.36D-03 Max= 1.20D-03 + Root I= 7 Norm= 8.08D-03 Max= 1.77D-03 + Root I= 8 Norm= 1.76D-02 Max= 3.17D-03 + Root I= 9 Norm= 6.38D-03 Max= 1.58D-03 + Root I= 10 Norm= 6.38D-03 Max= 1.31D-03 + Root I= 11 Norm= 6.18D-01 Max= 3.55D-01 + Root I= 12 Norm= 6.18D-01 Max= 3.51D-01 + Root I= 13 Norm= 6.93D-01 Max= 3.57D-01 + Root I= 14 Norm= 6.93D-01 Max= 4.36D-01 + New vectors created: 14 + + Right Eigenvector. + + Vector Nr. 53 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 54 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 55 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 56 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 57 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 58 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 59 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 60 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 61 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 62 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 63 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 64 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 65 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 66 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 66, NOld= 52, NNew= 14 + Right eigenvalues (eV) at iteration 5 + Root 1 = 8.656406920848 + Root 2 = 8.709147731358 + Root 3 = 12.984080430877 + Root 4 = 13.093215272835 + Root 5 = 16.220564431278 + Root 6 = 16.220564431278 + Root 7 = 16.300065000974 + Root 8 = 16.397721742543 + Root 9 = 16.413291834161 + Root 10 = 16.413291834161 + Right complex eigenvalues found among the MSek states: 4 + Norms of the Right Residuals + Root I= 1 Norm= 5.47D-04 Max= 7.09D-05 + Root I= 2 Norm= 3.24D-03 Max= 7.09D-04 + Root I= 3 Norm= 8.70D-04 Max= 1.48D-04 + Root I= 4 Norm= 5.35D-03 Max= 1.40D-03 + Root I= 5 Norm= 9.19D-04 Max= 1.55D-04 + Root I= 6 Norm= 9.19D-04 Max= 1.25D-04 + Root I= 7 Norm= 1.93D-03 Max= 2.64D-04 + Root I= 8 Norm= 4.99D-03 Max= 7.77D-04 + Root I= 9 Norm= 9.98D-04 Max= 2.23D-04 + Root I= 10 Norm= 9.98D-04 Max= 1.87D-04 + Root I= 11 Norm= 6.42D-01 Max= 3.64D-01 + Root I= 12 Norm= 6.42D-01 Max= 3.58D-01 + Root I= 13 Norm= 6.42D-01 Max= 3.26D-01 + Root I= 14 Norm= 6.42D-01 Max= 3.87D-01 + New vectors created: 14 + + Right Eigenvector. + + Vector Nr. 67 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 68 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 69 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 70 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 71 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 72 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 73 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 74 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 75 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 76 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 77 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 78 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 79 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 80 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 80, NOld= 66, NNew= 14 + Right eigenvalues (eV) at iteration 6 + Root 1 = 8.656406640864 + Root 2 = 8.707907362506 + Root 3 = 12.983684933881 + Root 4 = 13.090711962810 + Root 5 = 16.220493127911 + Root 6 = 16.220493127911 + Root 7 = 16.299565442259 + Root 8 = 16.394084268575 + Root 9 = 16.413204404737 + Root 10 = 16.413204404737 + Right complex eigenvalues found among the MSek states: 2 + Norms of the Right Residuals + Root I= 1 Norm= 5.87D-05 Max= 9.68D-06 + Root I= 2 Norm= 4.85D-04 Max= 1.39D-04 + Root I= 3 Norm= 1.36D-04 Max= 2.07D-05 + Root I= 4 Norm= 9.22D-04 Max= 1.89D-04 + Root I= 5 Norm= 1.00D-04 Max= 1.82D-05 + Root I= 6 Norm= 1.00D-04 Max= 1.88D-05 + Root I= 7 Norm= 3.03D-04 Max= 5.01D-05 + Root I= 8 Norm= 1.08D-03 Max= 2.69D-04 + Root I= 9 Norm= 1.17D-04 Max= 1.90D-05 + Root I= 10 Norm= 1.17D-04 Max= 2.35D-05 + Root I= 11 Norm= 7.06D-01 Max= 4.26D-01 + Root I= 12 Norm= 7.06D-01 Max= 3.72D-01 + New vectors created: 12 + + Right Eigenvector. + + Vector Nr. 81 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 82 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 83 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 84 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 85 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 86 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 87 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 88 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 89 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 90 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 91 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 92 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 92, NOld= 80, NNew= 12 + Right eigenvalues (eV) at iteration 7 + Root 1 = 8.656406499569 + Root 2 = 8.707894190436 + Root 3 = 12.983651978129 + Root 4 = 13.090646588919 + Root 5 = 16.220530501897 + Root 6 = 16.220530502290 + Root 7 = 16.299549428011 + Root 8 = 16.393930129053 + Root 9 = 16.413250674433 + Root 10 = 16.413250674433 + Norms of the Right Residuals + Root I= 1 Norm= 5.94D-06 Max= 1.09D-06 + Root I= 2 Norm= 4.26D-05 Max= 1.46D-05 + Root I= 3 Norm= 1.37D-05 Max= 2.65D-06 + Root I= 4 Norm= 1.07D-04 Max= 2.36D-05 + Root I= 5 Norm= 2.42D-05 Max= 3.88D-06 + Root I= 6 Norm= 2.42D-05 Max= 3.97D-06 + Root I= 7 Norm= 3.45D-05 Max= 5.68D-06 + Root I= 8 Norm= 1.03D-04 Max= 3.37D-05 + Root I= 9 Norm= 1.85D-05 Max= 3.65D-06 + Root I= 10 Norm= 1.85D-05 Max= 3.76D-06 + New vectors created: 9 + + Right Eigenvector. + + Vector Nr. 93 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 94 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 95 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 96 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 97 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 98 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 99 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 100 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 101 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 101, NOld= 92, NNew= 9 + Right eigenvalues (eV) at iteration 8 + Root 1 = 8.656406455200 + Root 2 = 8.707897785470 + Root 3 = 12.983651935036 + Root 4 = 13.090645366116 + Root 5 = 16.220533028343 + Root 6 = 16.220533029021 + Root 7 = 16.299544198855 + Root 8 = 16.393937106137 + Root 9 = 16.413249017131 + Root 10 = 16.413249017131 + Right complex eigenvalues found among the MSek states: 2 + Norms of the Right Residuals + Root I= 1 Norm= 3.50D-06 Max= 7.33D-07 + Root I= 2 Norm= 5.42D-06 Max= 1.10D-06 + Root I= 3 Norm= 1.62D-06 Max= 3.64D-07 + Root I= 4 Norm= 1.38D-05 Max= 2.45D-06 + Root I= 5 Norm= 3.40D-06 Max= 7.38D-07 + Root I= 6 Norm= 3.40D-06 Max= 7.64D-07 + Root I= 7 Norm= 4.46D-06 Max= 9.76D-07 + Root I= 8 Norm= 1.57D-05 Max= 3.35D-06 + Root I= 9 Norm= 2.52D-06 Max= 4.30D-07 + Root I= 10 Norm= 2.53D-06 Max= 5.06D-07 + Root I= 11 Norm= 6.61D-01 Max= 4.11D-01 + Root I= 12 Norm= 6.61D-01 Max= 3.97D-01 + New vectors created: 10 + + Right Eigenvector. + + Vector Nr. 102 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 103 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 104 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 105 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 106 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 107 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 108 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 109 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 110 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 111 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 111, NOld= 101, NNew= 10 + Right eigenvalues (eV) at iteration 9 + Root 1 = 8.656406461007 + Root 2 = 8.707897942880 + Root 3 = 12.983651928528 + Root 4 = 13.090644697627 + Root 5 = 16.220532672791 + Root 6 = 16.220532672791 + Root 7 = 16.299544061553 + Root 8 = 16.393937496394 + Root 9 = 16.413248761958 + Root 10 = 16.413248761958 + Norms of the Right Residuals + Root I= 1 Norm= 3.51D-06 Max= 7.66D-07 + Root I= 2 Norm= 6.28D-07 Max= 1.25D-07 + Root I= 3 Norm= 1.62D-06 Max= 3.68D-07 + Root I= 4 Norm= 1.94D-06 Max= 4.16D-07 + Root I= 5 Norm= 6.00D-07 Max= 1.30D-07 + Root I= 6 Norm= 5.77D-07 Max= 1.25D-07 + Root I= 7 Norm= 4.43D-07 Max= 8.59D-08 + Root I= 8 Norm= 1.76D-06 Max= 3.09D-07 + Root I= 9 Norm= 5.00D-07 Max= 9.13D-08 + Root I= 10 Norm= 3.82D-07 Max= 7.63D-08 + New vectors created: 4 + + Right Eigenvector. + + Vector Nr. 112 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 113 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 114 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 115 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 115, NOld= 111, NNew= 4 + Right eigenvalues (eV) at iteration 10 + Root 1 = 8.656406461007 + Root 2 = 8.707897942880 + Root 3 = 12.983651928528 + Root 4 = 13.090644697627 + Root 5 = 16.220532680010 + Root 6 = 16.220532680969 + Root 7 = 16.299544061553 + Root 8 = 16.393937496394 + Root 9 = 16.413248754704 + Root 10 = 16.413248756836 + Norms of the Right Residuals + Root I= 1 Norm= 3.51D-06 Max= 7.66D-07 + Root I= 2 Norm= 6.28D-07 Max= 1.25D-07 + Root I= 3 Norm= 1.62D-06 Max= 3.68D-07 + Root I= 4 Norm= 1.94D-06 Max= 4.16D-07 + Root I= 5 Norm= 2.39D-07 Max= 3.78D-08 + Root I= 6 Norm= 1.19D-07 Max= 1.69D-08 + Root I= 7 Norm= 4.43D-07 Max= 8.59D-08 + Root I= 8 Norm= 1.76D-06 Max= 3.09D-07 + Root I= 9 Norm= 1.55D-07 Max= 2.15D-08 + Root I= 10 Norm= 2.20D-07 Max= 3.97D-08 + New vectors created: 4 + + Right Eigenvector. + + Vector Nr. 116 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 117 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 118 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 119 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 119, NOld= 115, NNew= 4 + Right eigenvalues (eV) at iteration 11 + Root 1 = 8.656406461007 + Root 2 = 8.707897942880 + Root 3 = 12.983651928528 + Root 4 = 13.090644697627 + Root 5 = 16.220532668488 + Root 6 = 16.220532670619 + Root 7 = 16.299544061553 + Root 8 = 16.393937496394 + Root 9 = 16.413248748022 + Root 10 = 16.413248750900 + Norms of the Right Residuals + Root I= 1 Norm= 3.51D-06 Max= 7.66D-07 + Root I= 2 Norm= 6.28D-07 Max= 1.25D-07 + Root I= 3 Norm= 1.62D-06 Max= 3.68D-07 + Root I= 4 Norm= 1.94D-06 Max= 4.16D-07 + Root I= 5 Norm= 1.71D-07 Max= 2.87D-08 + Root I= 6 Norm= 1.79D-07 Max= 3.29D-08 + Root I= 7 Norm= 4.43D-07 Max= 8.59D-08 + Root I= 8 Norm= 1.76D-06 Max= 3.09D-07 + Root I= 9 Norm= 1.77D-07 Max= 1.94D-08 + Root I= 10 Norm= 1.53D-07 Max= 2.70D-08 + New vectors created: 4 + + Right Eigenvector. + + Vector Nr. 120 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 121 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 122 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 123 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 123, NOld= 119, NNew= 4 + Right eigenvalues (eV) at iteration 12 + Root 1 = 8.656406461007 + Root 2 = 8.707897942880 + Root 3 = 12.983651928528 + Root 4 = 13.090644697627 + Root 5 = 16.220532667962 + Root 6 = 16.220532669478 + Root 7 = 16.299544061553 + Root 8 = 16.393937496394 + Root 9 = 16.413248748415 + Root 10 = 16.413248748415 + Norms of the Right Residuals + Root I= 1 Norm= 3.51D-06 Max= 7.66D-07 + Root I= 2 Norm= 6.28D-07 Max= 1.25D-07 + Root I= 3 Norm= 1.62D-06 Max= 3.68D-07 + Root I= 4 Norm= 1.94D-06 Max= 4.16D-07 + Root I= 5 Norm= 1.29D-07 Max= 1.77D-08 + Root I= 6 Norm= 1.27D-07 Max= 2.25D-08 + Root I= 7 Norm= 4.43D-07 Max= 8.59D-08 + Root I= 8 Norm= 1.76D-06 Max= 3.09D-07 + Root I= 9 Norm= 1.51D-07 Max= 2.72D-08 + Root I= 10 Norm= 1.75D-07 Max= 2.16D-08 + New vectors created: 3 + + Right Eigenvector. + + Vector Nr. 124 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 125 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 126 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 126, NOld= 123, NNew= 3 + Right eigenvalues (eV) at iteration 13 + Root 1 = 8.656406461007 + Root 2 = 8.707897942880 + Root 3 = 12.983651928528 + Root 4 = 13.090644697627 + Root 5 = 16.220532668001 + Root 6 = 16.220532669368 + Root 7 = 16.299544061553 + Root 8 = 16.393937496394 + Root 9 = 16.413248748548 + Root 10 = 16.413248748548 + Norms of the Right Residuals + Root I= 1 Norm= 3.51D-06 Max= 7.66D-07 + Root I= 2 Norm= 6.28D-07 Max= 1.25D-07 + Root I= 3 Norm= 1.62D-06 Max= 3.68D-07 + Root I= 4 Norm= 1.94D-06 Max= 4.16D-07 + Root I= 5 Norm= 1.23D-07 Max= 1.73D-08 + Root I= 6 Norm= 1.20D-07 Max= 2.29D-08 + Root I= 7 Norm= 4.43D-07 Max= 8.59D-08 + Root I= 8 Norm= 1.76D-06 Max= 3.09D-07 + Root I= 9 Norm= 1.48D-07 Max= 2.24D-08 + Root I= 10 Norm= 1.65D-07 Max= 1.97D-08 + New vectors created: 0 + Final Eigenvalues for Irrep 1: + Root Hartree eV nm + 1 0.318117097807 8.656406461007 143.228241534747 + 2 0.320009375029 8.707897942880 142.381305287778 + 3 0.477140449567 12.983651928528 95.492538019737 + 4 0.481072361654 13.090644697627 94.712056133094 + 5 0.596093633134 16.220532668001 76.436569673567 + 6 0.596093633184 16.220532669368 76.436569667123 + 7 0.598997248546 16.299544061553 76.066046432826 + 8 0.602466143598 16.393937496394 75.628071394850 + 9 0.603175819087 16.413248748548 75.539090061599 + 10 0.603175819087 16.413248748548 75.539090061599 + + ============================================== + + EOM-CCSD transition properties + + ============================================== + + Excitation energies and oscillator strengths: + + ---------------------------------------------- + Excited State 1: Singlet-A 8.6564 eV 143.23 nm f=? + Right Eigenvector + Alpha Singles Amplitudes + I SymI A SymA Value + 1 1 2 1 0.642845 + Beta Singles Amplitudes + I SymI A SymA Value + 1 1 2 1 0.642845 + Alpha-Beta Doubles Amplitudes + I SymI J SymJ A SymA B SymB Value + 1 1 1 1 2 1 3 1 -0.256701 + 1 1 1 1 3 1 2 1 -0.256701 + + ---------------------------------------------- + Excited State 2: Singlet-A 8.7079 eV 142.38 nm f=? + Right Eigenvector + Alpha Singles Amplitudes + I SymI A SymA Value + 1 1 3 1 0.218970 + Beta Singles Amplitudes + I SymI A SymA Value + 1 1 3 1 0.218970 + Alpha-Beta Doubles Amplitudes + I SymI J SymJ A SymA B SymB Value + 1 1 1 1 2 1 2 1 -0.935311 + + ---------------------------------------------- + Excited State 3: Singlet-A 12.9837 eV 95.49 nm f=? + Right Eigenvector + Alpha Singles Amplitudes + I SymI A SymA Value + 1 1 4 1 -0.526304 + Beta Singles Amplitudes + I SymI A SymA Value + 1 1 4 1 -0.526304 + Alpha-Beta Doubles Amplitudes + I SymI J SymJ A SymA B SymB Value + 1 1 1 1 2 1 3 1 0.435511 + 1 1 1 1 2 1 5 1 -0.126766 + 1 1 1 1 3 1 2 1 0.435511 + 1 1 1 1 5 1 2 1 -0.126766 + + ---------------------------------------------- + Excited State 4: Singlet-A 13.0906 eV 94.71 nm f=? + Right Eigenvector + Alpha Singles Amplitudes + I SymI A SymA Value + 1 1 3 1 -0.472581 + 1 1 5 1 0.104079 + Beta Singles Amplitudes + I SymI A SymA Value + 1 1 3 1 -0.472581 + 1 1 5 1 0.104079 + Alpha-Beta Doubles Amplitudes + I SymI J SymJ A SymA B SymB Value + 1 1 1 1 2 1 2 1 -0.263915 + 1 1 1 1 2 1 4 1 0.456799 + 1 1 1 1 4 1 2 1 0.456799 + 1 1 1 1 4 1 4 1 0.174335 + + ---------------------------------------------- + Excited State 5: Singlet-A 16.2205 eV 76.44 nm f=? + Right Eigenvector + Alpha Singles Amplitudes + I SymI A SymA Value + 1 1 8 1 -0.485302 + Beta Singles Amplitudes + I SymI A SymA Value + 1 1 8 1 -0.485302 + Alpha-Beta Doubles Amplitudes + I SymI J SymJ A SymA B SymB Value + 1 1 1 1 2 1 6 1 0.425650 + 1 1 1 1 2 1 7 1 0.261918 + 1 1 1 1 6 1 2 1 0.425650 + 1 1 1 1 7 1 2 1 0.261918 + + ---------------------------------------------- + Excited State 6: Singlet-A 16.2205 eV 76.44 nm f=? + Right Eigenvector + Alpha Singles Amplitudes + I SymI A SymA Value + 1 1 8 1 0.366364 + 1 1 9 1 0.327735 + Beta Singles Amplitudes + I SymI A SymA Value + 1 1 8 1 0.366364 + 1 1 9 1 0.327735 + Alpha-Beta Doubles Amplitudes + I SymI J SymJ A SymA B SymB Value + 1 1 1 1 2 1 6 1 -0.217000 + 1 1 1 1 2 1 7 1 -0.450211 + 1 1 1 1 6 1 2 1 -0.217000 + 1 1 1 1 7 1 2 1 -0.450211 + + ---------------------------------------------- + Excited State 7: Singlet-A 16.2995 eV 76.07 nm f=? + Right Eigenvector + Alpha Singles Amplitudes + I SymI A SymA Value + 1 1 2 1 0.128338 + 1 1 10 1 -0.348796 + Beta Singles Amplitudes + I SymI A SymA Value + 1 1 2 1 0.128338 + 1 1 10 1 -0.348796 + Alpha-Beta Doubles Amplitudes + I SymI J SymJ A SymA B SymB Value + 1 1 1 1 2 1 3 1 0.215562 + 1 1 1 1 2 1 5 1 0.545207 + 1 1 1 1 3 1 2 1 0.215562 + 1 1 1 1 5 1 2 1 0.545207 + + ---------------------------------------------- + Excited State 8: Singlet-A 16.3939 eV 75.63 nm f=? + Right Eigenvector + Alpha Singles Amplitudes + I SymI A SymA Value + 1 1 3 1 0.186356 + 1 1 5 1 0.564236 + Beta Singles Amplitudes + I SymI A SymA Value + 1 1 3 1 0.186356 + 1 1 5 1 0.564236 + Alpha-Beta Doubles Amplitudes + I SymI J SymJ A SymA B SymB Value + 1 1 1 1 2 1 2 1 0.209831 + 1 1 1 1 2 1 4 1 0.132693 + 1 1 1 1 2 1 10 1 -0.316398 + 1 1 1 1 4 1 2 1 0.132693 + 1 1 1 1 10 1 2 1 -0.316398 + + ---------------------------------------------- + Excited State 9: Singlet-A 16.4132 eV 75.54 nm f=? + Right Eigenvector + Alpha Singles Amplitudes + I SymI A SymA Value + 1 1 7 1 -0.531159 + Beta Singles Amplitudes + I SymI A SymA Value + 1 1 7 1 -0.531159 + Alpha-Beta Doubles Amplitudes + I SymI J SymJ A SymA B SymB Value + 1 1 1 1 2 1 8 1 0.138827 + 1 1 1 1 2 1 9 1 0.434148 + 1 1 1 1 8 1 2 1 0.138827 + 1 1 1 1 9 1 2 1 0.434148 + + ---------------------------------------------- + Excited State 10: Singlet-A 16.4132 eV 75.54 nm f=? + Right Eigenvector + Alpha Singles Amplitudes + I SymI A SymA Value + 1 1 6 1 0.494718 + 1 1 7 1 -0.198257 + Beta Singles Amplitudes + I SymI A SymA Value + 1 1 6 1 0.494718 + 1 1 7 1 -0.198257 + Alpha-Beta Doubles Amplitudes + I SymI J SymJ A SymA B SymB Value + 1 1 1 1 2 1 8 1 -0.326272 + 1 1 1 1 2 1 9 1 0.318283 + 1 1 1 1 8 1 2 1 -0.326272 + 1 1 1 1 9 1 2 1 0.318283 + Total Energy, E(EOM-CCSD) = -0.397619904173 + SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=2 NState= 10 LETran= 350. + Discarding MO integrals. + Leave Link 913 at Fri Dec 4 13:10:46 2020, MaxMem= 33554432 cpu: 7.8 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l108.exe) + Variable Step Value + -------- ---- ----------- + 1 53 5.952637 + Leave Link 108 at Fri Dec 4 13:10:47 2020, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe) + --------------------------------------------------------------------------------------------------- + Z-MATRIX (ANGSTROMS AND DEGREES) + CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J + --------------------------------------------------------------------------------------------------- + 1 1 H + 2 2 H 1 3.150000( 1) + --------------------------------------------------------------------------------------------------- + Z-Matrix orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 0.000000 0.000000 3.150000 + --------------------------------------------------------------------- + Symmetry turned off by external request. + Stoichiometry H2 + Framework group D*H[C*(H.H)] + Deg. of freedom 1 + Full point group D*H NOp 8 + Rotational constants (GHZ): 0.0000000 101.0743462 101.0743462 + Leave Link 202 at Fri Dec 4 13:10:47 2020, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) + Standard basis: CC-pVQZ (6D, 10F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + 70 basis functions, 74 primitive gaussians, 70 cartesian basis functions + 1 alpha electrons 1 beta electrons + nuclear repulsion energy 0.1679927646 Hartrees. + IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 + IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 + NAtoms= 2 NActive= 2 NUniq= 2 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 1 integral format. + Two-electron integral symmetry is turned off. + Leave Link 301 at Fri Dec 4 13:10:47 2020, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + NBasis= 70 RedAO= T EigKep= 1.78D-03 NBF= 70 + NBsUse= 70 1.00D-06 EigRej= -1.00D+00 NBFU= 70 + Leave Link 302 at Fri Dec 4 13:10:47 2020, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l308.exe) + Leave Link 308 at Fri Dec 4 13:10:47 2020, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Fri Dec 4 13:10:47 2020, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) + Initial guess from the checkpoint file: "./Gau-33080.chk" + B after Tr= 0.000000 0.000000 0.047243 + Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. + Guess basis will be translated and rotated to current coordinates. + JPrj=2 DoOrth=T DoCkMO=T. + Generating alternative initial guess. + ExpMin= 8.99D-02 ExpMax= 8.26D+01 ExpMxC= 8.26D+01 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 + Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Harris En=-0.946679896882368 + Leave Link 401 at Fri Dec 4 13:10:47 2020, MaxMem= 33554432 cpu: 0.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe) + Closed shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + Two-electron integral symmetry not used. + Keep R1 ints in memory in canonical form, NReq=5071519. + IVT= 34094 IEndB= 34094 NGot= 33554432 MDV= 30431484 + LenX= 30431484 LenY= 30426143 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 2485 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + + Cycle 1 Pass 1 IDiag 1: + E=-0.824884346700103 + DIIS: error= 2.86D-04 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin=-0.824884346700103 IErMin= 1 ErrMin= 2.86D-04 + ErrMax= 2.86D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.61D-07 BMatP= 8.61D-07 + IDIUse=3 WtCom= 9.97D-01 WtEn= 2.86D-03 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 1.234 Goal= None Shift= 0.000 + RMSDP=4.24D-05 MaxDP=9.66D-04 OVMax= 1.18D-03 + + Cycle 2 Pass 1 IDiag 1: + E=-0.824886649758829 Delta-E= -0.000002303059 Rises=F Damp=F + DIIS: error= 3.79D-05 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin=-0.824886649758829 IErMin= 2 ErrMin= 3.79D-05 + ErrMax= 3.79D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.94D-08 BMatP= 8.61D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.177D+00 0.118D+01 + Coeff: -0.177D+00 0.118D+01 + Gap= 0.195 Goal= None Shift= 0.000 + RMSDP=1.26D-05 MaxDP=2.77D-04 DE=-2.30D-06 OVMax= 3.09D-04 + + Cycle 3 Pass 1 IDiag 1: + E=-0.824886761990979 Delta-E= -0.000000112232 Rises=F Damp=F + DIIS: error= 4.83D-06 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin=-0.824886761990979 IErMin= 3 ErrMin= 4.83D-06 + ErrMax= 4.83D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.56D-10 BMatP= 2.94D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.252D-01-0.222D+00 0.120D+01 + Coeff: 0.252D-01-0.222D+00 0.120D+01 + Gap= 0.195 Goal= None Shift= 0.000 + RMSDP=1.67D-06 MaxDP=3.40D-05 DE=-1.12D-07 OVMax= 3.42D-05 + + Cycle 4 Pass 1 IDiag 1: + E=-0.824886763199118 Delta-E= -0.000000001208 Rises=F Damp=F + DIIS: error= 1.94D-07 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin=-0.824886763199118 IErMin= 4 ErrMin= 1.94D-07 + ErrMax= 1.94D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.31D-13 BMatP= 3.56D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.263D-02 0.253D-01-0.161D+00 0.114D+01 + Coeff: -0.263D-02 0.253D-01-0.161D+00 0.114D+01 + Gap= 0.195 Goal= None Shift= 0.000 + RMSDP=7.38D-08 MaxDP=1.32D-06 DE=-1.21D-09 OVMax= 1.37D-06 + + Cycle 5 Pass 1 IDiag 1: + E=-0.824886763201699 Delta-E= -0.000000000003 Rises=F Damp=F + DIIS: error= 2.71D-08 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin=-0.824886763201699 IErMin= 5 ErrMin= 2.71D-08 + ErrMax= 2.71D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.21D-15 BMatP= 9.31D-13 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.389D-03-0.384D-02 0.249D-01-0.217D+00 0.120D+01 + Coeff: 0.389D-03-0.384D-02 0.249D-01-0.217D+00 0.120D+01 + Gap= 0.195 Goal= None Shift= 0.000 + RMSDP=6.95D-09 MaxDP=1.01D-07 DE=-2.58D-12 OVMax= 1.47D-07 + + SCF Done: E(RHF) = -0.824886763202 A.U. after 5 cycles + NFock= 5 Conv=0.70D-08 -V/T= 2.2396 + KE= 6.654232173033D-01 PE=-2.000988506275D+00 EE= 3.426857611386D-01 + Leave Link 502 at Fri Dec 4 13:10:48 2020, MaxMem= 33554432 cpu: 0.3 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) + Range of M.O.s used for correlation: 1 70 + NBasis= 70 NAE= 1 NBE= 1 NFC= 0 NFV= 0 + NROrb= 70 NOA= 1 NOB= 1 NVA= 69 NVB= 69 + + **** Warning!!: The largest alpha MO coefficient is 0.12390189D+02 + + Leave Link 801 at Fri Dec 4 13:10:48 2020, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l914.exe) + RHF ground state + Change in basis so generating new CIS guesses. + MDV= 33554432 DFT=F DoStab=F Mixed=F DoRPA=F DoScal=F NonHer=F + Keep R1, R2, and R3 ints in memory in canonical form, NReq=11207707. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 2485 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Making orbital integer symmetry assigments: + 40 initial guesses have been made. + Convergence on wavefunction: 0.001000000000000 + Davidson Disk Diagonalization: ConvIn= 1.00D-03 SkipCon=T Conv= 1.00D-03. + Max sub-space: 200 roots to seek: 40 dimension of matrix: 138 + Iteration 1 Dimension 40 NMult 0 NNew 40 + CISAX will form 40 AO SS matrices at one time. + NMat= 40 NSing= 40 JSym2X= 0. + New state 7 was old state 8 + New state 8 was old state 7 + Excitation Energies [eV] at current iteration: + Root 1 : 5.293635361342260 + Root 2 : 11.181748157355410 + Root 3 : 12.066476346498150 + Root 4 : 14.548859531381460 + Root 5 : 15.893595605147460 + Root 6 : 15.893595605147480 + Root 7 : 16.443662093282920 + Root 8 : 16.443662093282970 + Root 9 : 19.234457814235450 + Root 10 : 32.856343454910560 + Root 11 : 33.795537226542090 + Root 12 : 48.750908646302210 + Root 13 : 50.284367081591450 + Root 14 : 50.284367081591950 + Root 15 : 51.335796906991260 + Root 16 : 51.335796906991940 + Root 17 : 53.513210517339000 + Root 18 : 56.428963547271340 + Root 19 : 56.428963547271370 + Root 20 : 56.467779946674210 + Root 21 : 56.467779946674260 + Root 22 : 56.468644821553450 + Root 23 : 56.468644821553610 + Root 24 : 56.485445178484240 + Root 25 : 56.485445178484290 + Root 26 : 56.540068425048370 + Root 27 : 58.552219306300710 + Root 28 : 82.268515464161690 + Root 29 : 84.040221174706050 + Root 30 : 118.665601412661000 + Root 31 : 119.307246253487800 + Root 32 : 119.307246253489800 + Root 33 : 120.322520482690900 + Root 34 : 120.322520482693500 + Root 35 : 123.674712767263400 + Root 36 : 162.615104830905400 + Root 37 : 162.615104830906000 + Root 38 : 162.616120791446800 + Root 39 : 162.616120791446800 + Root 40 : 162.623138286816000 + Iteration 2 Dimension 61 NMult 40 NNew 21 + CISAX will form 21 AO SS matrices at one time. + NMat= 21 NSing= 21 JSym2X= 0. + Root 1 has converged. + Root 2 has converged. + Root 3 has converged. + Root 4 has converged. + New state 5 was old state 6 + Root 5 not converged, maximum delta is 0.096317676323818 + New state 6 was old state 5 + Root 6 not converged, maximum delta is 0.096317676323818 + Root 7 not converged, maximum delta is 0.125003036403586 + Root 8 not converged, maximum delta is 0.125003036403586 + Root 9 has converged. + Root 10 has converged. + Excitation Energies [eV] at current iteration: + Root 1 : 5.293600067415732 Change is -0.000035293926528 + Root 2 : 11.181700626953150 Change is -0.000047530402264 + Root 3 : 12.066423860543750 Change is -0.000052485954396 + Root 4 : 14.548852030039180 Change is -0.000007501342272 + Root 5 : 15.893589257778720 Change is -0.000006347368763 + Root 6 : 15.893589257778850 Change is -0.000006347368612 + Root 7 : 16.443654141873890 Change is -0.000007951409028 + Root 8 : 16.443654141874010 Change is -0.000007951408961 + Root 9 : 19.234444354412600 Change is -0.000013459822858 + Root 10 : 32.856228725547440 Change is -0.000114729363122 + Root 11 : 33.795413577793270 Change is -0.000123648748826 + Root 12 : 48.750847971705420 Change is -0.000060674596799 + Root 13 : 50.284303670478340 Change is -0.000063411113112 + Root 14 : 50.284303670478810 Change is -0.000063411113137 + Root 15 : 51.335732798994860 Change is -0.000064107996397 + Root 16 : 51.335732798995370 Change is -0.000064107996572 + Root 17 : 53.513118598632590 Change is -0.000091918706418 + Root 18 : 56.428841086662700 Change is -0.000122460608647 + Root 19 : 56.428841086662750 Change is -0.000122460608623 + Root 20 : 56.467642819574860 Change is -0.000137127099356 + Root 21 : 56.467642819574910 Change is -0.000137127099344 + Root 22 : 56.468509402024380 Change is -0.000135419529072 + Root 23 : 56.468509402024560 Change is -0.000135419529048 + Root 24 : 56.485313547840710 Change is -0.000131630643585 + Root 25 : 56.485313547840820 Change is -0.000131630643427 + Root 26 : 56.539947030688170 Change is -0.000121394360197 + Root 27 : 58.552101525246290 Change is -0.000117781054421 + Root 28 : 82.267859586285640 Change is -0.000655877876050 + Root 29 : 84.039571122175940 Change is -0.000650052530099 + Root 30 : 118.665173665210400 Change is -0.000427747450599 + Root 31 : 119.306814409266900 Change is -0.000431844220944 + Root 32 : 119.306814409268800 Change is -0.000431844220920 + Root 33 : 120.322084228555100 Change is -0.000436254135784 + Root 34 : 120.322084228557700 Change is -0.000436254135784 + Root 35 : 123.674284047744000 Change is -0.000428719519399 + Root 36 : 162.615104023567200 Change is -0.000000807338141 + Root 37 : 162.615104023567500 Change is -0.000000807338576 + Root 38 : 162.616120262575400 Change is -0.000000528871355 + Root 39 : 162.616120262575400 Change is -0.000000528871403 + Root 40 : 162.623137603797400 Change is -0.000000683018577 + Convergence achieved on expansion vectors. + *********************************************************************** + Excited states from singles matrix: + *********************************************************************** + + 1PDM for each excited state written to RWF 633 + Ground to excited state transition densities written to RWF 633 + Ground to excited state transition electric dipole moments (Au): + state X Y Z Dip. S. Osc. + 1 0.0000 0.0000 4.1920 17.5725 2.2790 + 2 0.0000 0.0000 0.0000 0.0000 0.0000 + 3 0.0000 0.0000 0.2058 0.0423 0.0125 + 4 0.0000 0.0000 0.0000 0.0000 0.0000 + 5 1.5073 0.0090 0.0000 2.2719 0.8847 + 6 -0.0090 1.5073 0.0000 2.2719 0.8847 + 7 0.0000 0.0000 0.0000 0.0000 0.0000 + 8 0.0000 0.0000 0.0000 0.0000 0.0000 + 9 0.0000 0.0000 0.8939 0.7990 0.3765 + 10 0.0000 0.0000 0.0000 0.0000 0.0000 + Ground to excited state transition velocity dipole moments (Au): + state X Y Z Dip. S. Osc. + 1 0.0000 0.0000 -0.1338 0.0179 0.0614 + 2 0.0000 0.0000 0.0000 0.0000 0.0000 + 3 0.0000 0.0000 0.1764 0.0311 0.0468 + 4 0.0000 0.0000 0.0000 0.0000 0.0000 + 5 -0.5787 -0.0035 0.0000 0.3349 0.3822 + 6 0.0035 -0.5787 0.0000 0.3349 0.3822 + 7 0.0000 0.0000 0.0000 0.0000 0.0000 + 8 0.0000 0.0000 0.0000 0.0000 0.0000 + 9 0.0000 0.0000 -0.4712 0.2221 0.2094 + 10 0.0000 0.0000 0.0000 0.0000 0.0000 + Ground to excited state transition magnetic dipole moments (Au): + state X Y Z + 1 0.0000 0.0000 0.0000 + 2 0.0000 0.0000 0.0000 + 3 0.0000 0.0000 0.0000 + 4 0.0000 0.0000 0.0000 + 5 0.0103 -1.7223 0.0000 + 6 1.7223 0.0103 0.0000 + 7 0.1245 1.5956 0.0000 + 8 -1.5956 0.1245 0.0000 + 9 0.0000 0.0000 0.0000 + 10 0.0000 0.0000 0.0000 + Ground to excited state transition velocity quadrupole moments (Au): + state XX YY ZZ XY XZ YZ + 1 0.0000 0.0000 -0.7965 0.0000 0.0000 0.0000 + 2 -0.7452 -0.7452 0.1766 0.0000 0.0000 0.0000 + 3 0.0000 0.0000 1.0499 0.0000 0.0000 0.0000 + 4 0.2591 0.2591 3.2531 0.0000 0.0000 0.0000 + 5 0.0000 0.0000 0.0000 0.0000 -1.7223 -0.0103 + 6 0.0000 0.0000 0.0000 0.0000 0.0103 -1.7223 + 7 0.0000 0.0000 0.0000 0.0000 1.7929 -0.1399 + 8 0.0000 0.0000 0.0000 0.0000 0.1399 1.7929 + 9 0.0000 0.0000 -2.8050 0.0000 0.0000 0.0000 + 10 0.0528 0.0528 0.4738 0.0000 0.0000 0.0000 + <0|del|b> * + <0|del|b> * + Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss) + state XX YY ZZ R(velocity) E-M Angle + 1 0.0000 0.0000 0.0000 0.0000 90.00 + 2 0.0000 0.0000 0.0000 0.0000 90.00 + 3 0.0000 0.0000 0.0000 0.0000 90.00 + 4 0.0000 0.0000 0.0000 0.0000 90.00 + 5 0.0000 0.0000 0.0000 0.0000 90.00 + 6 0.0000 0.0000 0.0000 0.0000 90.00 + 7 0.0000 0.0000 0.0000 0.0000 90.00 + 8 0.0000 0.0000 0.0000 0.0000 90.00 + 9 0.0000 0.0000 0.0000 0.0000 90.00 + 10 0.0000 0.0000 0.0000 0.0000 90.00 + 1/2[<0|r|b>* + (<0|rxdel|b>*)*] + Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss) + state XX YY ZZ R(length) + 1 0.0000 0.0000 0.0000 0.0000 + 2 0.0000 0.0000 0.0000 0.0000 + 3 0.0000 0.0000 0.0000 0.0000 + 4 0.0000 0.0000 0.0000 0.0000 + 5 -10.9788 10.9783 0.0000 -0.0001 + 6 10.9783 -10.9788 0.0000 -0.0001 + 7 0.0000 0.0000 0.0000 0.0000 + 8 0.0000 0.0000 0.0000 0.0000 + 9 0.0000 0.0000 0.0000 0.0000 + 10 0.0000 0.0000 0.0000 0.0000 + 1/2[<0|del|b>* + (<0|r|b>*)*] (Au) + state X Y Z Dip. S. Osc.(frdel) + 1 0.0000 0.0000 -0.5609 0.5609 0.3740 + 2 0.0000 0.0000 0.0000 0.0000 0.0000 + 3 0.0000 0.0000 0.0363 -0.0363 -0.0242 + 4 0.0000 0.0000 0.0000 0.0000 0.0000 + 5 -0.8722 0.0000 0.0000 0.8723 0.5815 + 6 0.0000 -0.8722 0.0000 0.8723 0.5815 + 7 0.0000 0.0000 0.0000 0.0000 0.0000 + 8 0.0000 0.0000 0.0000 0.0000 0.0000 + 9 0.0000 0.0000 -0.4212 0.4212 0.2808 + 10 0.0000 0.0000 0.0000 0.0000 0.0000 + + Excitation energies and oscillator strengths: + + Excited state symmetry could not be determined. + Excited State 1: Singlet-?Sym 5.2936 eV 234.22 nm f=2.2790 =0.000 + 1 -> 2 0.69548 + 1 -> 4 -0.12290 + + Excited state symmetry could not be determined. + Excited State 2: Singlet-?Sym 11.1817 eV 110.88 nm f=0.0000 =0.000 + 1 -> 3 0.70383 + + Excited state symmetry could not be determined. + Excited State 3: Singlet-?Sym 12.0664 eV 102.75 nm f=0.0125 =0.000 + 1 -> 2 0.12187 + 1 -> 4 0.69580 + + Excited state symmetry could not be determined. + Excited State 4: Singlet-?Sym 14.5489 eV 85.22 nm f=0.0000 =0.000 + 1 -> 5 0.70386 + + Excited state symmetry could not be determined. + Excited State 5: Singlet-?Sym 15.8936 eV 78.01 nm f=0.8847 =0.000 + 1 -> 6 0.43714 + 1 -> 7 0.55576 + + Excited state symmetry could not be determined. + Excited State 6: Singlet-?Sym 15.8936 eV 78.01 nm f=0.8847 =0.000 + 1 -> 6 0.55576 + 1 -> 7 -0.43714 + + Excited state symmetry could not be determined. + Excited State 7: Singlet-?Sym 16.4437 eV 75.40 nm f=0.0000 =0.000 + 1 -> 8 0.66060 + 1 -> 9 -0.25210 + + Excited state symmetry could not be determined. + Excited State 8: Singlet-?Sym 16.4437 eV 75.40 nm f=0.0000 =0.000 + 1 -> 8 0.25210 + 1 -> 9 0.66060 + + Excited state symmetry could not be determined. + Excited State 9: Singlet-?Sym 19.2344 eV 64.46 nm f=0.3765 =0.000 + 1 -> 10 0.70563 + + Excited state symmetry could not be determined. + Excited State 10: Singlet-?Sym 32.8562 eV 37.74 nm f=0.0000 =0.000 + 1 -> 11 0.70697 + This state for optimization and/or second-order correction. + Total Energy, E(CIS) = 0.382557477562 + Copying the excited state density for this state as the 1-particle RhoCI density. + SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 10 LETran= 190. + Leave Link 914 at Fri Dec 4 13:10:49 2020, MaxMem= 33554432 cpu: 0.6 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) + Windowed orbitals will be sorted by symmetry type. + Range of M.O.s used for correlation: 1 70 + NBasis= 70 NAE= 1 NBE= 1 NFC= 0 NFV= 0 + NROrb= 70 NOA= 1 NOB= 1 NVA= 69 NVB= 69 + + **** Warning!!: The largest alpha MO coefficient is 0.12390189D+02 + + Leave Link 801 at Fri Dec 4 13:10:49 2020, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe) + Closed-shell transformation, MDV= 33554432 ITran=4 ISComp=1. + Semi-Direct transformation. + ModeAB= 2 MOrb= 1 LenV= 33276369 + LASXX= 166635 LTotXX= 166635 LenRXX= 166635 + LTotAB= 173881 MaxLAS= 173950 LenRXY= 173950 + NonZer= 333270 LenScr= 917504 LnRSAI= 0 + LnScr1= 0 LExtra= 0 Total= 1258089 + MaxDsk= -1 SrtSym= F ITran= 4 + DoSDTr: NPSUse= 1 + JobTyp=0 Pass 1: I= 1 to 1. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Complete sort for second half transformation. + Second half transformation complete. + Spin components of T(2) and E(2): + alpha-alpha T2 = 0.0000000000D+00 E2= 0.0000000000D+00 + alpha-beta T2 = 0.2210650740D+00 E2= -0.1040784392D+00 + beta-beta T2 = 0.0000000000D+00 E2= 0.0000000000D+00 + ANorm= 0.1105018133D+01 + E2 = -0.1040784392D+00 EUMP2 = -0.92896520236968D+00 + Leave Link 804 at Fri Dec 4 13:10:49 2020, MaxMem= 33554432 cpu: 0.3 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe) + CIDS: MDV= 33554432. + IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0 + Using DD3R+UMP44R for 1st iteration, S=T. + Using DD4RQ for 2nd and later iterations. + Keep R2 and R3 ints in memory in canonical form, NReq=8119048. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 2485 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Coupled Cluster theory with single and double substitutions + =========================================================== + Iterations= 50 Convergence= 0.100D-07 + Iteration Nr. 1 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + MP4(R+Q)= 0.23008108D-01 + Maximum subspace dimension= 5 + Norm of the A-vectors is 2.5130087D-01 conv= 1.00D-06. + RLE energy= -0.1532816028 + E3= -0.56870256D-01 EUMP3= -0.98583545812D+00 + E4(DQ)= -0.29433734D-01 UMP4(DQ)= -0.10152691921D+01 + E4(SDQ)= -0.39935086D-01 UMP4(SDQ)= -0.10257705442D+01 + VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: + DE(Corr)= -0.13749037 E(Corr)= -0.96237712998 + NORM(A)= 0.12923051D+01 + Iteration Nr. 2 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Norm of the A-vectors is 1.0020865D-01 conv= 1.00D-06. + RLE energy= -0.1923541486 + DE(Corr)= -0.17390932 E(CORR)= -0.99879608370 Delta=-3.64D-02 + NORM(A)= 0.14380009D+01 + Iteration Nr. 3 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Norm of the A-vectors is 9.2792150D-02 conv= 1.00D-06. + RLE energy= -0.1640442158 + DE(Corr)= -0.17566980 E(CORR)= -1.0005565669 Delta=-1.76D-03 + NORM(A)= 0.13229303D+01 + Iteration Nr. 4 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Norm of the A-vectors is 5.4479230D-02 conv= 1.00D-06. + RLE energy= -0.1796854153 + DE(Corr)= -0.17394176 E(CORR)= -0.99882851898 Delta= 1.73D-03 + NORM(A)= 0.13858699D+01 + Iteration Nr. 5 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Norm of the A-vectors is 1.9692141D-02 conv= 1.00D-06. + RLE energy= -0.1755874441 + DE(Corr)= -0.17634263 E(CORR)= -1.0012293956 Delta=-2.40D-03 + NORM(A)= 0.13684018D+01 + Iteration Nr. 6 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Norm of the A-vectors is 9.1045643D-04 conv= 1.00D-06. + RLE energy= -0.1757860629 + DE(Corr)= -0.17572763 E(CORR)= -1.0006143886 Delta= 6.15D-04 + NORM(A)= 0.13692705D+01 + Iteration Nr. 7 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Norm of the A-vectors is 3.5530105D-05 conv= 1.00D-06. + RLE energy= -0.1757707497 + DE(Corr)= -0.17578175 E(CORR)= -1.0006685094 Delta=-5.41D-05 + NORM(A)= 0.13692088D+01 + Iteration Nr. 8 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Norm of the A-vectors is 6.0498513D-05 conv= 1.00D-06. + RLE energy= -0.1757854295 + DE(Corr)= -0.17578150 E(CORR)= -1.0006682597 Delta= 2.50D-07 + NORM(A)= 0.13692685D+01 + Iteration Nr. 9 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Norm of the A-vectors is 1.3374391D-05 conv= 1.00D-06. + RLE energy= -0.1757822639 + DE(Corr)= -0.17578298 E(CORR)= -1.0006697456 Delta=-1.49D-06 + NORM(A)= 0.13692558D+01 + Iteration Nr. 10 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Norm of the A-vectors is 2.5967704D-06 conv= 1.00D-06. + RLE energy= -0.1757827905 + DE(Corr)= -0.17578273 E(CORR)= -1.0006694934 Delta= 2.52D-07 + NORM(A)= 0.13692579D+01 + Iteration Nr. 11 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Norm of the A-vectors is 9.1012366D-08 conv= 1.00D-06. + RLE energy= -0.1757827946 + DE(Corr)= -0.17578278 E(CORR)= -1.0006695440 Delta=-5.06D-08 + NORM(A)= 0.13692579D+01 + Iteration Nr. 12 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Norm of the A-vectors is 1.0002290D-07 conv= 1.00D-06. + RLE energy= -0.1757827785 + DE(Corr)= -0.17578278 E(CORR)= -1.0006695412 Delta= 2.76D-09 + NORM(A)= 0.13692578D+01 + CI/CC converged in 12 iterations to DelEn= 2.76D-09 Conv= 1.00D-08 ErrA1= 1.00D-07 Conv= 1.00D-06 + Dominant configurations: + *********************** + Spin Case I J A B Value + AA 1 3 0.157230D+00 + ABAB 1 1 2 2 -0.879262D+00 + ABAB 1 1 2 4 -0.147017D+00 + ABAB 1 1 4 2 -0.147017D+00 + Largest amplitude= 8.79D-01 + + Z-AMPLITUDE ITERATIONS + + + ====================================== + + EOM-CCSD + + ====================================== + + Processing Closed Shell Singlets + + ***************************************************** + Starting Irrep 1 + Dimension of the space: + Singles AA= 69, Singles BB= 69, Doubles AA= 0, + Doubles AB= 4761, Doubles BB= 0, Total= 4830 + EnOnly = T DoTwo = F, DoSame = F, DoRgt = T, DoLft = F, DoTrip = F, + MSek = 10, InMSek = 10, MConv = 10, MaxMI = 200, Conv = 1.00D-05 + + Right Eigenvector. + + Vector Nr. 1 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 2 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 3 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 4 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 5 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 6 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 7 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 8 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 9 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 10 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 10, NOld= 0, NNew= 10 + Right eigenvalues (eV) at iteration 1 + Root 1 = 10.263076740285 + Root 2 = 15.629679053462 + Root 3 = 16.997505532185 + Root 4 = 19.084290333933 + Root 5 = 20.486901908539 + Root 6 = 20.486901908539 + Root 7 = 21.069212780281 + Root 8 = 21.069212780281 + Root 9 = 23.918366774311 + Root 10 = 37.675930820534 + Right complex eigenvalues found among the MSek states: 4 + Norms of the Right Residuals + Root I= 1 Norm= 4.20D-01 Max= 7.93D-02 + Root I= 2 Norm= 4.70D-01 Max= 1.91D-01 + Root I= 3 Norm= 4.82D-01 Max= 1.36D-01 + Root I= 4 Norm= 3.29D-01 Max= 1.47D-01 + Root I= 5 Norm= 3.57D-01 Max= 1.29D-01 + Root I= 6 Norm= 3.57D-01 Max= 1.29D-01 + Root I= 7 Norm= 3.71D-01 Max= 1.41D-01 + Root I= 8 Norm= 3.71D-01 Max= 1.36D-01 + Root I= 9 Norm= 4.04D-01 Max= 1.55D-01 + Root I= 10 Norm= 5.68D-01 Max= 2.01D-01 + Root I= 11 Norm= 8.33D-01 Max= 7.33D-01 + Root I= 12 Norm= 8.33D-01 Max= 7.33D-01 + Root I= 13 Norm= 8.59D-01 Max= 7.38D-01 + Root I= 14 Norm= 8.59D-01 Max= 7.49D-01 + New vectors created: 14 + + Right Eigenvector. + + Vector Nr. 11 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 12 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 13 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 14 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 15 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 16 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 17 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 18 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 19 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 20 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 21 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 22 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 23 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 24 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 24, NOld= 10, NNew= 14 + Right eigenvalues (eV) at iteration 2 + Root 1 = 8.814873274889 + Root 2 = 11.647288981505 + Root 3 = 13.269974949870 + Root 4 = 13.994871450334 + Root 5 = 16.451059647948 + Root 6 = 16.451059647948 + Root 7 = 16.655170702514 + Root 8 = 16.655170702514 + Root 9 = 16.755149059316 + Root 10 = 17.087041378414 + Right complex eigenvalues found among the MSek states: 4 + Norms of the Right Residuals + Root I= 1 Norm= 1.56D-01 Max= 4.44D-02 + Root I= 2 Norm= 3.47D-01 Max= 1.09D-01 + Root I= 3 Norm= 1.82D-01 Max= 6.71D-02 + Root I= 4 Norm= 3.19D-01 Max= 1.01D-01 + Root I= 5 Norm= 1.09D-01 Max= 4.76D-02 + Root I= 6 Norm= 1.09D-01 Max= 4.32D-02 + Root I= 7 Norm= 1.10D-01 Max= 4.31D-02 + Root I= 8 Norm= 1.10D-01 Max= 5.59D-02 + Root I= 9 Norm= 1.92D-01 Max= 4.04D-02 + Root I= 10 Norm= 2.35D-01 Max= 6.29D-02 + Root I= 11 Norm= 6.97D-01 Max= 3.68D-01 + Root I= 12 Norm= 6.97D-01 Max= 4.03D-01 + Root I= 13 Norm= 7.12D-01 Max= 4.38D-01 + Root I= 14 Norm= 7.12D-01 Max= 4.27D-01 + New vectors created: 14 + + Right Eigenvector. + + Vector Nr. 25 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 26 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 27 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 28 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 29 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 30 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 31 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 32 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 33 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 34 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 35 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 36 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 37 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 38 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 38, NOld= 24, NNew= 14 + Right eigenvalues (eV) at iteration 3 + Root 1 = 8.714757279324 + Root 2 = 9.164584870967 + Root 3 = 12.997512764238 + Root 4 = 13.197156244300 + Root 5 = 16.244689314269 + Root 6 = 16.244689314269 + Root 7 = 16.275788164844 + Root 8 = 16.434948199639 + Root 9 = 16.434948199639 + Root 10 = 16.448963853691 + Right complex eigenvalues found among the MSek states: 4 + Norms of the Right Residuals + Root I= 1 Norm= 2.79D-02 Max= 6.44D-03 + Root I= 2 Norm= 1.87D-01 Max= 3.39D-02 + Root I= 3 Norm= 3.82D-02 Max= 8.31D-03 + Root I= 4 Norm= 7.89D-02 Max= 1.60D-02 + Root I= 5 Norm= 2.35D-02 Max= 5.67D-03 + Root I= 6 Norm= 2.35D-02 Max= 5.68D-03 + Root I= 7 Norm= 4.20D-02 Max= 7.15D-03 + Root I= 8 Norm= 2.51D-02 Max= 8.35D-03 + Root I= 9 Norm= 2.51D-02 Max= 8.06D-03 + Root I= 10 Norm= 9.08D-02 Max= 1.27D-02 + Root I= 11 Norm= 6.18D-01 Max= 3.54D-01 + Root I= 12 Norm= 6.18D-01 Max= 3.55D-01 + Root I= 13 Norm= 6.37D-01 Max= 3.36D-01 + Root I= 14 Norm= 6.37D-01 Max= 3.44D-01 + New vectors created: 14 + + Right Eigenvector. + + Vector Nr. 39 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 40 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 41 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 42 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 43 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 44 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 45 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 46 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 47 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 48 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 49 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 50 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 51 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 52 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 52, NOld= 38, NNew= 14 + Right eigenvalues (eV) at iteration 4 + Root 1 = 8.714371104762 + Root 2 = 8.771451247920 + Root 3 = 12.988948259263 + Root 4 = 13.103807117705 + Root 5 = 16.223666613498 + Root 6 = 16.223666613498 + Root 7 = 16.252684135404 + Root 8 = 16.385785004673 + Root 9 = 16.414134733492 + Root 10 = 16.414134733492 + Right complex eigenvalues found among the MSek states: 4 + Norms of the Right Residuals + Root I= 1 Norm= 3.74D-03 Max= 9.44D-04 + Root I= 2 Norm= 2.75D-02 Max= 5.99D-03 + Root I= 3 Norm= 5.11D-03 Max= 1.30D-03 + Root I= 4 Norm= 2.07D-02 Max= 5.13D-03 + Root I= 5 Norm= 5.32D-03 Max= 1.04D-03 + Root I= 6 Norm= 5.32D-03 Max= 1.01D-03 + Root I= 7 Norm= 8.08D-03 Max= 1.76D-03 + Root I= 8 Norm= 1.80D-02 Max= 3.39D-03 + Root I= 9 Norm= 5.76D-03 Max= 1.15D-03 + Root I= 10 Norm= 5.76D-03 Max= 1.22D-03 + Root I= 11 Norm= 6.22D-01 Max= 3.20D-01 + Root I= 12 Norm= 6.22D-01 Max= 3.36D-01 + Root I= 13 Norm= 6.35D-01 Max= 3.93D-01 + Root I= 14 Norm= 6.35D-01 Max= 3.64D-01 + New vectors created: 14 + + Right Eigenvector. + + Vector Nr. 53 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 54 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 55 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 56 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 57 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 58 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 59 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 60 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 61 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 62 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 63 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 64 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 65 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 66 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 66, NOld= 52, NNew= 14 + Right eigenvalues (eV) at iteration 5 + Root 1 = 8.714491709424 + Root 2 = 8.760335562021 + Root 3 = 12.986767946197 + Root 4 = 13.082974142201 + Root 5 = 16.221546896141 + Root 6 = 16.221546896141 + Root 7 = 16.246775017176 + Root 8 = 16.370801352114 + Root 9 = 16.411519881054 + Root 10 = 16.411519881054 + Right complex eigenvalues found among the MSek states: 4 + Norms of the Right Residuals + Root I= 1 Norm= 5.48D-04 Max= 7.30D-05 + Root I= 2 Norm= 3.17D-03 Max= 7.41D-04 + Root I= 3 Norm= 8.10D-04 Max= 1.36D-04 + Root I= 4 Norm= 4.79D-03 Max= 1.23D-03 + Root I= 5 Norm= 8.81D-04 Max= 1.50D-04 + Root I= 6 Norm= 8.81D-04 Max= 1.49D-04 + Root I= 7 Norm= 1.94D-03 Max= 2.72D-04 + Root I= 8 Norm= 5.20D-03 Max= 7.92D-04 + Root I= 9 Norm= 9.53D-04 Max= 2.14D-04 + Root I= 10 Norm= 9.53D-04 Max= 2.15D-04 + Root I= 11 Norm= 6.25D-01 Max= 3.52D-01 + Root I= 12 Norm= 6.25D-01 Max= 3.50D-01 + Root I= 13 Norm= 6.24D-01 Max= 3.34D-01 + Root I= 14 Norm= 6.24D-01 Max= 3.31D-01 + New vectors created: 14 + + Right Eigenvector. + + Vector Nr. 67 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 68 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 69 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 70 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 71 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 72 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 73 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 74 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 75 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 76 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 77 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 78 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 79 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 80 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 80, NOld= 66, NNew= 14 + Right eigenvalues (eV) at iteration 6 + Root 1 = 8.714490055669 + Root 2 = 8.759124369107 + Root 3 = 12.986408359363 + Root 4 = 13.080631681191 + Root 5 = 16.221473529804 + Root 6 = 16.221473529804 + Root 7 = 16.246228843171 + Root 8 = 16.367108035870 + Root 9 = 16.411439810581 + Root 10 = 16.411439810581 + Norms of the Right Residuals + Root I= 1 Norm= 5.76D-05 Max= 9.44D-06 + Root I= 2 Norm= 4.48D-04 Max= 1.32D-04 + Root I= 3 Norm= 1.24D-04 Max= 1.91D-05 + Root I= 4 Norm= 7.98D-04 Max= 1.61D-04 + Root I= 5 Norm= 9.75D-05 Max= 1.83D-05 + Root I= 6 Norm= 9.75D-05 Max= 1.80D-05 + Root I= 7 Norm= 3.06D-04 Max= 5.07D-05 + Root I= 8 Norm= 1.11D-03 Max= 2.70D-04 + Root I= 9 Norm= 1.08D-04 Max= 1.93D-05 + Root I= 10 Norm= 1.08D-04 Max= 2.15D-05 + New vectors created: 10 + + Right Eigenvector. + + Vector Nr. 81 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 82 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 83 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 84 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 85 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 86 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 87 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 88 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 89 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 90 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 90, NOld= 80, NNew= 10 + Right eigenvalues (eV) at iteration 7 + Root 1 = 8.714489757625 + Root 2 = 8.759118574595 + Root 3 = 12.986377749364 + Root 4 = 13.080595854291 + Root 5 = 16.221508763584 + Root 6 = 16.221508763584 + Root 7 = 16.246206726309 + Root 8 = 16.366964488907 + Root 9 = 16.411483092891 + Root 10 = 16.411483092891 + Norms of the Right Residuals + Root I= 1 Norm= 5.88D-06 Max= 1.09D-06 + Root I= 2 Norm= 4.12D-05 Max= 1.43D-05 + Root I= 3 Norm= 1.26D-05 Max= 2.48D-06 + Root I= 4 Norm= 9.25D-05 Max= 2.13D-05 + Root I= 5 Norm= 2.35D-05 Max= 3.49D-06 + Root I= 6 Norm= 2.35D-05 Max= 3.65D-06 + Root I= 7 Norm= 3.49D-05 Max= 5.55D-06 + Root I= 8 Norm= 9.97D-05 Max= 3.33D-05 + Root I= 9 Norm= 2.47D-05 Max= 4.85D-06 + Root I= 10 Norm= 2.47D-05 Max= 3.98D-06 + New vectors created: 9 + + Right Eigenvector. + + Vector Nr. 91 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 92 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 93 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 94 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 95 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 96 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 97 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 98 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 99 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 99, NOld= 90, NNew= 9 + Right eigenvalues (eV) at iteration 8 + Root 1 = 8.714489717161 + Root 2 = 8.759121630245 + Root 3 = 12.986377852878 + Root 4 = 13.080596238723 + Root 5 = 16.221511515686 + Root 6 = 16.221511515686 + Root 7 = 16.246200624254 + Root 8 = 16.366972994732 + Root 9 = 16.411483828968 + Root 10 = 16.411483828968 + Norms of the Right Residuals + Root I= 1 Norm= 3.33D-06 Max= 6.78D-07 + Root I= 2 Norm= 5.30D-06 Max= 1.19D-06 + Root I= 3 Norm= 1.50D-06 Max= 3.40D-07 + Root I= 4 Norm= 1.24D-05 Max= 2.02D-06 + Root I= 5 Norm= 3.59D-06 Max= 8.23D-07 + Root I= 6 Norm= 3.39D-06 Max= 7.76D-07 + Root I= 7 Norm= 4.44D-06 Max= 9.42D-07 + Root I= 8 Norm= 1.57D-05 Max= 3.50D-06 + Root I= 9 Norm= 3.32D-06 Max= 5.08D-07 + Root I= 10 Norm= 3.34D-06 Max= 5.26D-07 + New vectors created: 8 + + Right Eigenvector. + + Vector Nr. 100 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 101 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 102 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 103 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 104 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 105 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 106 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 107 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 107, NOld= 99, NNew= 8 + Right eigenvalues (eV) at iteration 9 + Root 1 = 8.714489721335 + Root 2 = 8.759121711484 + Root 3 = 12.986377860977 + Root 4 = 13.080595231581 + Root 5 = 16.221511172406 + Root 6 = 16.221511172593 + Root 7 = 16.246200394932 + Root 8 = 16.366973199004 + Root 9 = 16.411483777072 + Root 10 = 16.411483777204 + Norms of the Right Residuals + Root I= 1 Norm= 3.33D-06 Max= 7.05D-07 + Root I= 2 Norm= 6.22D-07 Max= 1.41D-07 + Root I= 3 Norm= 1.50D-06 Max= 3.34D-07 + Root I= 4 Norm= 1.74D-06 Max= 3.27D-07 + Root I= 5 Norm= 4.42D-07 Max= 7.42D-08 + Root I= 6 Norm= 4.49D-07 Max= 7.52D-08 + Root I= 7 Norm= 4.26D-07 Max= 8.36D-08 + Root I= 8 Norm= 1.62D-06 Max= 2.75D-07 + Root I= 9 Norm= 4.88D-07 Max= 1.03D-07 + Root I= 10 Norm= 4.82D-07 Max= 1.07D-07 + New vectors created: 4 + + Right Eigenvector. + + Vector Nr. 108 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 109 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 110 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 111 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 111, NOld= 107, NNew= 4 + Right eigenvalues (eV) at iteration 10 + Root 1 = 8.714489721335 + Root 2 = 8.759121711484 + Root 3 = 12.986377860977 + Root 4 = 13.080595231581 + Root 5 = 16.221511182397 + Root 6 = 16.221511182397 + Root 7 = 16.246200394933 + Root 8 = 16.366973199004 + Root 9 = 16.411483742421 + Root 10 = 16.411483742825 + Norms of the Right Residuals + Root I= 1 Norm= 3.33D-06 Max= 7.05D-07 + Root I= 2 Norm= 6.22D-07 Max= 1.41D-07 + Root I= 3 Norm= 1.50D-06 Max= 3.34D-07 + Root I= 4 Norm= 1.74D-06 Max= 3.27D-07 + Root I= 5 Norm= 1.85D-07 Max= 3.25D-08 + Root I= 6 Norm= 1.91D-07 Max= 3.09D-08 + Root I= 7 Norm= 4.26D-07 Max= 8.36D-08 + Root I= 8 Norm= 1.62D-06 Max= 2.75D-07 + Root I= 9 Norm= 2.75D-07 Max= 3.93D-08 + Root I= 10 Norm= 2.81D-07 Max= 3.98D-08 + New vectors created: 4 + + Right Eigenvector. + + Vector Nr. 112 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 113 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 114 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 115 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 115, NOld= 111, NNew= 4 + Right eigenvalues (eV) at iteration 11 + Root 1 = 8.714489721335 + Root 2 = 8.759121711484 + Root 3 = 12.986377860977 + Root 4 = 13.080595231581 + Root 5 = 16.221511169602 + Root 6 = 16.221511178015 + Root 7 = 16.246200394933 + Root 8 = 16.366973199004 + Root 9 = 16.411483734625 + Root 10 = 16.411483740862 + Norms of the Right Residuals + Root I= 1 Norm= 3.33D-06 Max= 7.05D-07 + Root I= 2 Norm= 6.22D-07 Max= 1.41D-07 + Root I= 3 Norm= 1.50D-06 Max= 3.34D-07 + Root I= 4 Norm= 1.74D-06 Max= 3.27D-07 + Root I= 5 Norm= 1.11D-07 Max= 1.31D-08 + Root I= 6 Norm= 1.43D-07 Max= 2.23D-08 + Root I= 7 Norm= 4.26D-07 Max= 8.36D-08 + Root I= 8 Norm= 1.62D-06 Max= 2.75D-07 + Root I= 9 Norm= 9.53D-08 Max= 1.23D-08 + Root I= 10 Norm= 1.32D-07 Max= 2.17D-08 + New vectors created: 2 + + Right Eigenvector. + + Vector Nr. 116 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 117 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 117, NOld= 115, NNew= 2 + Right eigenvalues (eV) at iteration 12 + Root 1 = 8.714489721335 + Root 2 = 8.759121711484 + Root 3 = 12.986377860977 + Root 4 = 13.080595231581 + Root 5 = 16.221511170171 + Root 6 = 16.221511171782 + Root 7 = 16.246200394932 + Root 8 = 16.366973199004 + Root 9 = 16.411483734935 + Root 10 = 16.411483734935 + Norms of the Right Residuals + Root I= 1 Norm= 3.33D-06 Max= 7.05D-07 + Root I= 2 Norm= 6.22D-07 Max= 1.41D-07 + Root I= 3 Norm= 1.50D-06 Max= 3.34D-07 + Root I= 4 Norm= 1.74D-06 Max= 3.27D-07 + Root I= 5 Norm= 1.45D-07 Max= 2.43D-08 + Root I= 6 Norm= 1.62D-07 Max= 3.22D-08 + Root I= 7 Norm= 4.26D-07 Max= 8.36D-08 + Root I= 8 Norm= 1.62D-06 Max= 2.75D-07 + Root I= 9 Norm= 2.14D-07 Max= 3.72D-08 + Root I= 10 Norm= 3.83D-07 Max= 7.19D-08 + New vectors created: 4 + + Right Eigenvector. + + Vector Nr. 118 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 119 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 120 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 121 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 121, NOld= 117, NNew= 4 + Right eigenvalues (eV) at iteration 13 + Root 1 = 8.714489721335 + Root 2 = 8.759121711484 + Root 3 = 12.986377860977 + Root 4 = 13.080595231581 + Root 5 = 16.221511169903 + Root 6 = 16.221511170949 + Root 7 = 16.246200394932 + Root 8 = 16.366973199004 + Root 9 = 16.411483734504 + Root 10 = 16.411483734504 + Norms of the Right Residuals + Root I= 1 Norm= 3.33D-06 Max= 7.05D-07 + Root I= 2 Norm= 6.22D-07 Max= 1.41D-07 + Root I= 3 Norm= 1.50D-06 Max= 3.34D-07 + Root I= 4 Norm= 1.74D-06 Max= 3.27D-07 + Root I= 5 Norm= 1.37D-07 Max= 1.84D-08 + Root I= 6 Norm= 1.52D-07 Max= 1.93D-08 + Root I= 7 Norm= 4.26D-07 Max= 8.36D-08 + Root I= 8 Norm= 1.62D-06 Max= 2.75D-07 + Root I= 9 Norm= 9.79D-08 Max= 1.56D-08 + Root I= 10 Norm= 7.96D-08 Max= 1.23D-08 + New vectors created: 2 + + Right Eigenvector. + + Vector Nr. 122 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 123 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 123, NOld= 121, NNew= 2 + Right eigenvalues (eV) at iteration 14 + Root 1 = 8.714489721335 + Root 2 = 8.759121711484 + Root 3 = 12.986377860977 + Root 4 = 13.080595231581 + Root 5 = 16.221511169419 + Root 6 = 16.221511170789 + Root 7 = 16.246200394932 + Root 8 = 16.366973199004 + Root 9 = 16.411483734504 + Root 10 = 16.411483734504 + Norms of the Right Residuals + Root I= 1 Norm= 3.33D-06 Max= 7.05D-07 + Root I= 2 Norm= 6.22D-07 Max= 1.41D-07 + Root I= 3 Norm= 1.50D-06 Max= 3.34D-07 + Root I= 4 Norm= 1.74D-06 Max= 3.27D-07 + Root I= 5 Norm= 1.07D-07 Max= 1.58D-08 + Root I= 6 Norm= 1.28D-07 Max= 1.55D-08 + Root I= 7 Norm= 4.26D-07 Max= 8.36D-08 + Root I= 8 Norm= 1.62D-06 Max= 2.75D-07 + Root I= 9 Norm= 9.96D-08 Max= 1.57D-08 + Root I= 10 Norm= 7.23D-08 Max= 1.16D-08 + New vectors created: 0 + Final Eigenvalues for Irrep 1: + Root Hartree eV nm + 1 0.320251618441 8.714489721335 142.273605806729 + 2 0.321891813970 8.759121711484 141.548652508675 + 3 0.477240625745 12.986377860977 95.472493461449 + 4 0.480703050556 13.080595231581 94.784820833426 + 5 0.596129592401 16.221511169419 76.431958926082 + 6 0.596129592451 16.221511170789 76.431958919628 + 7 0.597036904783 16.246200394932 76.315805867245 + 8 0.601475223859 16.366973199004 75.752667298035 + 9 0.603110956012 16.411483734504 75.547214101876 + 10 0.603110956012 16.411483734504 75.547214101876 + + ============================================== + + EOM-CCSD transition properties + + ============================================== + + Excitation energies and oscillator strengths: + + ---------------------------------------------- + Excited State 1: Singlet-A 8.7145 eV 142.27 nm f=? + Right Eigenvector + Alpha Singles Amplitudes + I SymI A SymA Value + 1 1 2 1 -0.641771 + Beta Singles Amplitudes + I SymI A SymA Value + 1 1 2 1 -0.641771 + Alpha-Beta Doubles Amplitudes + I SymI J SymJ A SymA B SymB Value + 1 1 1 1 2 1 3 1 0.262366 + 1 1 1 1 3 1 2 1 0.262366 + + ---------------------------------------------- + Excited State 2: Singlet-A 8.7591 eV 141.55 nm f=? + Right Eigenvector + Alpha Singles Amplitudes + I SymI A SymA Value + 1 1 3 1 0.220761 + Beta Singles Amplitudes + I SymI A SymA Value + 1 1 3 1 0.220761 + Alpha-Beta Doubles Amplitudes + I SymI J SymJ A SymA B SymB Value + 1 1 1 1 2 1 2 1 -0.935503 + + ---------------------------------------------- + Excited State 3: Singlet-A 12.9864 eV 95.47 nm f=? + Right Eigenvector + Alpha Singles Amplitudes + I SymI A SymA Value + 1 1 4 1 0.524894 + Beta Singles Amplitudes + I SymI A SymA Value + 1 1 4 1 0.524894 + Alpha-Beta Doubles Amplitudes + I SymI J SymJ A SymA B SymB Value + 1 1 1 1 2 1 3 1 -0.436512 + 1 1 1 1 2 1 5 1 0.126661 + 1 1 1 1 3 1 2 1 -0.436512 + 1 1 1 1 5 1 2 1 0.126661 + + ---------------------------------------------- + Excited State 4: Singlet-A 13.0806 eV 94.78 nm f=? + Right Eigenvector + Alpha Singles Amplitudes + I SymI A SymA Value + 1 1 3 1 -0.470702 + 1 1 5 1 0.104406 + Beta Singles Amplitudes + I SymI A SymA Value + 1 1 3 1 -0.470702 + 1 1 5 1 0.104406 + Alpha-Beta Doubles Amplitudes + I SymI J SymJ A SymA B SymB Value + 1 1 1 1 2 1 2 1 -0.266226 + 1 1 1 1 2 1 4 1 0.458146 + 1 1 1 1 4 1 2 1 0.458146 + 1 1 1 1 4 1 4 1 0.173004 + + ---------------------------------------------- + Excited State 5: Singlet-A 16.2215 eV 76.43 nm f=? + Right Eigenvector + Alpha Singles Amplitudes + I SymI A SymA Value + 1 1 8 1 0.478870 + 1 1 9 1 0.115888 + Beta Singles Amplitudes + I SymI A SymA Value + 1 1 8 1 0.478870 + 1 1 9 1 0.115888 + Alpha-Beta Doubles Amplitudes + I SymI J SymJ A SymA B SymB Value + 1 1 1 1 2 1 6 1 -0.462075 + 1 1 1 1 2 1 7 1 -0.187857 + 1 1 1 1 6 1 2 1 -0.462075 + 1 1 1 1 7 1 2 1 -0.187857 + + ---------------------------------------------- + Excited State 6: Singlet-A 16.2215 eV 76.43 nm f=? + Right Eigenvector + Alpha Singles Amplitudes + I SymI A SymA Value + 1 1 8 1 -0.285139 + 1 1 9 1 -0.401798 + Beta Singles Amplitudes + I SymI A SymA Value + 1 1 8 1 -0.285139 + 1 1 9 1 -0.401798 + Alpha-Beta Doubles Amplitudes + I SymI J SymJ A SymA B SymB Value + 1 1 1 1 2 1 6 1 0.471882 + 1 1 1 1 2 1 7 1 -0.161652 + 1 1 1 1 6 1 2 1 0.471882 + 1 1 1 1 7 1 2 1 -0.161652 + + ---------------------------------------------- + Excited State 7: Singlet-A 16.2462 eV 76.32 nm f=? + Right Eigenvector + Alpha Singles Amplitudes + I SymI A SymA Value + 1 1 2 1 0.126717 + 1 1 10 1 -0.354825 + Beta Singles Amplitudes + I SymI A SymA Value + 1 1 2 1 0.126717 + 1 1 10 1 -0.354825 + Alpha-Beta Doubles Amplitudes + I SymI J SymJ A SymA B SymB Value + 1 1 1 1 2 1 3 1 0.223708 + 1 1 1 1 2 1 5 1 0.536418 + 1 1 1 1 3 1 2 1 0.223708 + 1 1 1 1 5 1 2 1 0.536418 + + ---------------------------------------------- + Excited State 8: Singlet-A 16.3670 eV 75.75 nm f=? + Right Eigenvector + Alpha Singles Amplitudes + I SymI A SymA Value + 1 1 3 1 0.195152 + 1 1 5 1 0.554320 + Beta Singles Amplitudes + I SymI A SymA Value + 1 1 3 1 0.195152 + 1 1 5 1 0.554320 + Alpha-Beta Doubles Amplitudes + I SymI J SymJ A SymA B SymB Value + 1 1 1 1 2 1 2 1 0.206686 + 1 1 1 1 2 1 4 1 0.144952 + 1 1 1 1 2 1 10 1 -0.324034 + 1 1 1 1 4 1 2 1 0.144952 + 1 1 1 1 10 1 2 1 -0.324034 + + ---------------------------------------------- + Excited State 9: Singlet-A 16.4115 eV 75.55 nm f=? + Right Eigenvector + Alpha Singles Amplitudes + I SymI A SymA Value + 1 1 6 1 -0.279886 + 1 1 7 1 0.449434 + Beta Singles Amplitudes + I SymI A SymA Value + 1 1 6 1 -0.279886 + 1 1 7 1 0.449434 + Alpha-Beta Doubles Amplitudes + I SymI J SymJ A SymA B SymB Value + 1 1 1 1 2 1 9 1 0.458877 + 1 1 1 1 9 1 2 1 0.458877 + + ---------------------------------------------- + Excited State 10: Singlet-A 16.4115 eV 75.55 nm f=? + Right Eigenvector + Alpha Singles Amplitudes + I SymI A SymA Value + 1 1 6 1 0.376251 + 1 1 7 1 0.372509 + Beta Singles Amplitudes + I SymI A SymA Value + 1 1 6 1 0.376251 + 1 1 7 1 0.372509 + Alpha-Beta Doubles Amplitudes + I SymI J SymJ A SymA B SymB Value + 1 1 1 1 2 1 8 1 -0.454253 + 1 1 1 1 8 1 2 1 -0.454253 + Total Energy, E(EOM-CCSD) = -0.397558585192 + SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=2 NState= 10 LETran= 350. + Discarding MO integrals. + Leave Link 913 at Fri Dec 4 13:11:58 2020, MaxMem= 33554432 cpu: 8.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l108.exe) + Variable Step Value + -------- ---- ----------- + 1 54 6.047124 + Leave Link 108 at Fri Dec 4 13:11:58 2020, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe) + --------------------------------------------------------------------------------------------------- + Z-MATRIX (ANGSTROMS AND DEGREES) + CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J + --------------------------------------------------------------------------------------------------- + 1 1 H + 2 2 H 1 3.200000( 1) + --------------------------------------------------------------------------------------------------- + Z-Matrix orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 0.000000 0.000000 3.200000 + --------------------------------------------------------------------- + Symmetry turned off by external request. + Stoichiometry H2 + Framework group D*H[C*(H.H)] + Deg. of freedom 1 + Full point group D*H NOp 8 + Rotational constants (GHZ): 0.0000000 97.9404493 97.9404493 + Leave Link 202 at Fri Dec 4 13:11:58 2020, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) + Standard basis: CC-pVQZ (6D, 10F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + 70 basis functions, 74 primitive gaussians, 70 cartesian basis functions + 1 alpha electrons 1 beta electrons + nuclear repulsion energy 0.1653678777 Hartrees. + IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 + IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 + NAtoms= 2 NActive= 2 NUniq= 2 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 1 integral format. + Two-electron integral symmetry is turned off. + Leave Link 301 at Fri Dec 4 13:11:58 2020, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + NBasis= 70 RedAO= T EigKep= 1.78D-03 NBF= 70 + NBsUse= 70 1.00D-06 EigRej= -1.00D+00 NBFU= 70 + Leave Link 302 at Fri Dec 4 13:11:59 2020, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l308.exe) + Leave Link 308 at Fri Dec 4 13:11:59 2020, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Fri Dec 4 13:11:59 2020, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) + Initial guess from the checkpoint file: "./Gau-33080.chk" + B after Tr= 0.000000 0.000000 0.047243 + Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. + Guess basis will be translated and rotated to current coordinates. + JPrj=2 DoOrth=T DoCkMO=T. + Generating alternative initial guess. + ExpMin= 8.99D-02 ExpMax= 8.26D+01 ExpMxC= 8.26D+01 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 + Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Harris En=-0.945329681038533 + Leave Link 401 at Fri Dec 4 13:11:59 2020, MaxMem= 33554432 cpu: 0.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe) + Closed shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + Two-electron integral symmetry not used. + Keep R1 ints in memory in canonical form, NReq=5071465. + IVT= 34094 IEndB= 34094 NGot= 33554432 MDV= 30431484 + LenX= 30431484 LenY= 30426143 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 2485 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + + Cycle 1 Pass 1 IDiag 1: + E=-0.822209812881373 + DIIS: error= 2.65D-04 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin=-0.822209812881373 IErMin= 1 ErrMin= 2.65D-04 + ErrMax= 2.65D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.57D-07 BMatP= 7.57D-07 + IDIUse=3 WtCom= 9.97D-01 WtEn= 2.65D-03 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 1.226 Goal= None Shift= 0.000 + RMSDP=4.14D-05 MaxDP=9.33D-04 OVMax= 1.12D-03 + + Cycle 2 Pass 1 IDiag 1: + E=-0.822211883350896 Delta-E= -0.000002070470 Rises=F Damp=F + DIIS: error= 3.59D-05 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin=-0.822211883350896 IErMin= 2 ErrMin= 3.59D-05 + ErrMax= 3.59D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.62D-08 BMatP= 7.57D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.179D+00 0.118D+01 + Coeff: -0.179D+00 0.118D+01 + Gap= 0.191 Goal= None Shift= 0.000 + RMSDP=1.22D-05 MaxDP=2.65D-04 DE=-2.07D-06 OVMax= 2.93D-04 + + Cycle 3 Pass 1 IDiag 1: + E=-0.822211983845946 Delta-E= -0.000000100495 Rises=F Damp=F + DIIS: error= 4.46D-06 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin=-0.822211983845946 IErMin= 3 ErrMin= 4.46D-06 + ErrMax= 4.46D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.06D-10 BMatP= 2.62D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.253D-01-0.220D+00 0.119D+01 + Coeff: 0.253D-01-0.220D+00 0.119D+01 + Gap= 0.191 Goal= None Shift= 0.000 + RMSDP=1.54D-06 MaxDP=3.15D-05 DE=-1.00D-07 OVMax= 3.13D-05 + + Cycle 4 Pass 1 IDiag 1: + E=-0.822211984866439 Delta-E= -0.000000001020 Rises=F Damp=F + DIIS: error= 1.89D-07 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin=-0.822211984866439 IErMin= 4 ErrMin= 1.89D-07 + ErrMax= 1.89D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.87D-13 BMatP= 3.06D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.274D-02 0.259D-01-0.164D+00 0.114D+01 + Coeff: -0.274D-02 0.259D-01-0.164D+00 0.114D+01 + Gap= 0.191 Goal= None Shift= 0.000 + RMSDP=6.80D-08 MaxDP=1.17D-06 DE=-1.02D-09 OVMax= 1.28D-06 + + Cycle 5 Pass 1 IDiag 1: + E=-0.822211984868681 Delta-E= -0.000000000002 Rises=F Damp=F + DIIS: error= 2.59D-08 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin=-0.822211984868681 IErMin= 5 ErrMin= 2.59D-08 + ErrMax= 2.59D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.65D-15 BMatP= 7.87D-13 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.406D-03-0.391D-02 0.252D-01-0.221D+00 0.120D+01 + Coeff: 0.406D-03-0.391D-02 0.252D-01-0.221D+00 0.120D+01 + Gap= 0.191 Goal= None Shift= 0.000 + RMSDP=6.83D-09 MaxDP=9.97D-08 DE=-2.24D-12 OVMax= 1.43D-07 + + SCF Done: E(RHF) = -0.822211984869 A.U. after 5 cycles + NFock= 5 Conv=0.68D-08 -V/T= 2.2328 + KE= 6.669545045466D-01 PE=-1.995524603104D+00 EE= 3.409902360042D-01 + Leave Link 502 at Fri Dec 4 13:12:00 2020, MaxMem= 33554432 cpu: 0.3 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) + Range of M.O.s used for correlation: 1 70 + NBasis= 70 NAE= 1 NBE= 1 NFC= 0 NFV= 0 + NROrb= 70 NOA= 1 NOB= 1 NVA= 69 NVB= 69 + + **** Warning!!: The largest alpha MO coefficient is 0.12390826D+02 + + Leave Link 801 at Fri Dec 4 13:12:00 2020, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l914.exe) + RHF ground state + Change in basis so generating new CIS guesses. + MDV= 33554432 DFT=F DoStab=F Mixed=F DoRPA=F DoScal=F NonHer=F + Keep R1, R2, and R3 ints in memory in canonical form, NReq=11207707. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 2485 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Making orbital integer symmetry assigments: + 40 initial guesses have been made. + Convergence on wavefunction: 0.001000000000000 + Davidson Disk Diagonalization: ConvIn= 1.00D-03 SkipCon=T Conv= 1.00D-03. + Max sub-space: 200 roots to seek: 40 dimension of matrix: 138 + Iteration 1 Dimension 40 NMult 0 NNew 40 + CISAX will form 40 AO SS matrices at one time. + NMat= 40 NSing= 40 JSym2X= 0. + New state 7 was old state 8 + New state 8 was old state 7 + Excitation Energies [eV] at current iteration: + Root 1 : 5.276488814954964 + Root 2 : 11.112985082315970 + Root 3 : 12.044214833159920 + Root 4 : 14.641599491760510 + Root 5 : 15.905866054775460 + Root 6 : 15.905866054775460 + Root 7 : 16.386083423405410 + Root 8 : 16.386083423405430 + Root 9 : 19.007081115384520 + Root 10 : 32.941334211309350 + Root 11 : 33.701351059415660 + Root 12 : 48.690711828677760 + Root 13 : 50.312669703190830 + Root 14 : 50.312669703192060 + Root 15 : 51.269680166697260 + Root 16 : 51.269680166698100 + Root 17 : 53.601939230133830 + Root 18 : 56.414867780160900 + Root 19 : 56.414867780161070 + Root 20 : 56.447647279551190 + Root 21 : 56.447647279551190 + Root 22 : 56.449235211551190 + Root 23 : 56.449235211551450 + Root 24 : 56.452003183940410 + Root 25 : 56.452003183940470 + Root 26 : 56.511929356627570 + Root 27 : 58.143719926861920 + Root 28 : 82.304992624754220 + Root 29 : 83.946345427811150 + Root 30 : 118.429403789393800 + Root 31 : 119.322248073486200 + Root 32 : 119.322248073487700 + Root 33 : 120.261157110470300 + Root 34 : 120.261157110472100 + Root 35 : 123.613075149389900 + Root 36 : 162.597302526314100 + Root 37 : 162.597302526315300 + Root 38 : 162.598231226883900 + Root 39 : 162.598231226884100 + Root 40 : 162.602444123557400 + Iteration 2 Dimension 61 NMult 40 NNew 21 + CISAX will form 21 AO SS matrices at one time. + NMat= 21 NSing= 21 JSym2X= 0. + Root 1 has converged. + Root 2 has converged. + Root 3 has converged. + Root 4 has converged. + Root 5 not converged, maximum delta is 0.248510185862364 + Root 6 not converged, maximum delta is 0.248510185862364 + New state 7 was old state 8 + Root 7 not converged, maximum delta is 0.154094811465476 + New state 8 was old state 7 + Root 8 not converged, maximum delta is 0.154094811465476 + Root 9 has converged. + Root 10 has converged. + Excitation Energies [eV] at current iteration: + Root 1 : 5.276453740457434 Change is -0.000035074497531 + Root 2 : 11.112937620337530 Change is -0.000047461978435 + Root 3 : 12.044162326978870 Change is -0.000052506181052 + Root 4 : 14.641592213495630 Change is -0.000007278264884 + Root 5 : 15.905859797853630 Change is -0.000006256921831 + Root 6 : 15.905859797853670 Change is -0.000006256921798 + Root 7 : 16.386075543326540 Change is -0.000007880078892 + Root 8 : 16.386075543326570 Change is -0.000007880078841 + Root 9 : 19.007067509846530 Change is -0.000013605537997 + Root 10 : 32.941218945992250 Change is -0.000115265317105 + Root 11 : 33.701227423273860 Change is -0.000123636141790 + Root 12 : 48.690650780988230 Change is -0.000061047689531 + Root 13 : 50.312606142773310 Change is -0.000063560417516 + Root 14 : 50.312606142774600 Change is -0.000063560417467 + Root 15 : 51.269616162899000 Change is -0.000064003798268 + Root 16 : 51.269616162899690 Change is -0.000064003798419 + Root 17 : 53.601849507570150 Change is -0.000089722563678 + Root 18 : 56.414744245235060 Change is -0.000123534925832 + Root 19 : 56.414744245235170 Change is -0.000123534925905 + Root 20 : 56.447510121711060 Change is -0.000137157840126 + Root 21 : 56.447510121711180 Change is -0.000137157840005 + Root 22 : 56.449099646935660 Change is -0.000135564615535 + Root 23 : 56.449099646935740 Change is -0.000135564615704 + Root 24 : 56.451871028614590 Change is -0.000132155325815 + Root 25 : 56.451871028614590 Change is -0.000132155325875 + Root 26 : 56.511807556029190 Change is -0.000121800598374 + Root 27 : 58.143601015591160 Change is -0.000118911270763 + Root 28 : 82.304335037288350 Change is -0.000657587465859 + Root 29 : 83.945692707939860 Change is -0.000652719871299 + Root 30 : 118.428974904274600 Change is -0.000428885119233 + Root 31 : 119.321815178380000 Change is -0.000432895106211 + Root 32 : 119.321815178381500 Change is -0.000432895106260 + Root 33 : 120.260719941420700 Change is -0.000437169049580 + Root 34 : 120.260719941422600 Change is -0.000437169049484 + Root 35 : 123.612645100866900 Change is -0.000430048523062 + Root 36 : 162.597301799509800 Change is -0.000000726804305 + Root 37 : 162.597301799510700 Change is -0.000000726804619 + Root 38 : 162.598230737431200 Change is -0.000000489452693 + Root 39 : 162.598230737431300 Change is -0.000000489452814 + Root 40 : 162.602443522286500 Change is -0.000000601270899 + Convergence achieved on expansion vectors. + *********************************************************************** + Excited states from singles matrix: + *********************************************************************** + + 1PDM for each excited state written to RWF 633 + Ground to excited state transition densities written to RWF 633 + Ground to excited state transition electric dipole moments (Au): + state X Y Z Dip. S. Osc. + 1 0.0000 0.0000 4.2549 18.1046 2.3404 + 2 0.0000 0.0000 0.0000 0.0000 0.0000 + 3 0.0000 0.0000 0.2164 0.0468 0.0138 + 4 0.0000 0.0000 0.0000 0.0000 0.0000 + 5 1.0398 1.0900 0.0000 2.2693 0.8843 + 6 1.0900 -1.0398 0.0000 2.2693 0.8843 + 7 0.0000 0.0000 0.0000 0.0000 0.0000 + 8 0.0000 0.0000 0.0000 0.0000 0.0000 + 9 0.0000 0.0000 0.9219 0.8500 0.3958 + 10 0.0000 0.0000 0.0000 0.0000 0.0000 + Ground to excited state transition velocity dipole moments (Au): + state X Y Z Dip. S. Osc. + 1 0.0000 0.0000 -0.1283 0.0165 0.0566 + 2 0.0000 0.0000 0.0000 0.0000 0.0000 + 3 0.0000 0.0000 0.1777 0.0316 0.0476 + 4 0.0000 0.0000 0.0000 0.0000 0.0000 + 5 -0.3993 -0.4186 0.0000 0.3346 0.3816 + 6 -0.4186 0.3993 0.0000 0.3346 0.3816 + 7 0.0000 0.0000 0.0000 0.0000 0.0000 + 8 0.0000 0.0000 0.0000 0.0000 0.0000 + 9 0.0000 0.0000 -0.4746 0.2253 0.2150 + 10 0.0000 0.0000 0.0000 0.0000 0.0000 + Ground to excited state transition magnetic dipole moments (Au): + state X Y Z + 1 0.0000 0.0000 0.0000 + 2 0.0000 0.0000 0.0000 + 3 0.0000 0.0000 0.0000 + 4 0.0000 0.0000 0.0000 + 5 1.2656 -1.2072 0.0000 + 6 -1.2072 -1.2656 0.0000 + 7 -0.6492 -1.4972 0.0000 + 8 -1.4972 0.6492 0.0000 + 9 0.0000 0.0000 0.0000 + 10 0.0000 0.0000 0.0000 + Ground to excited state transition velocity quadrupole moments (Au): + state XX YY ZZ XY XZ YZ + 1 0.0000 0.0000 -0.7756 0.0000 0.0000 0.0000 + 2 -0.7375 -0.7375 0.2077 0.0000 0.0000 0.0000 + 3 0.0000 0.0000 1.0747 0.0000 0.0000 0.0000 + 4 0.2615 0.2615 3.3158 0.0000 0.0000 0.0000 + 5 0.0000 0.0000 0.0000 0.0000 -1.2072 -1.2656 + 6 0.0000 0.0000 0.0000 0.0000 -1.2656 1.2072 + 7 0.0000 0.0000 0.0000 0.0000 -1.6690 0.7237 + 8 0.0000 0.0000 0.0000 0.0000 0.7237 1.6690 + 9 0.0000 0.0000 -2.8701 0.0000 0.0000 0.0000 + 10 0.0595 0.0595 0.4279 0.0000 0.0000 0.0000 + <0|del|b> * + <0|del|b> * + Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss) + state XX YY ZZ R(velocity) E-M Angle + 1 0.0000 0.0000 0.0000 0.0000 90.00 + 2 0.0000 0.0000 0.0000 0.0000 90.00 + 3 0.0000 0.0000 0.0000 0.0000 90.00 + 4 0.0000 0.0000 0.0000 0.0000 90.00 + 5 0.0000 0.0000 0.0000 0.0000 90.00 + 6 0.0000 0.0000 0.0000 0.0000 90.00 + 7 0.0000 0.0000 0.0000 0.0000 90.00 + 8 0.0000 0.0000 0.0000 0.0000 90.00 + 9 0.0000 0.0000 0.0000 0.0000 90.00 + 10 0.0000 0.0000 0.0000 0.0000 90.00 + 1/2[<0|r|b>* + (<0|rxdel|b>*)*] + Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss) + state XX YY ZZ R(length) + 1 0.0000 0.0000 0.0000 0.0000 + 2 0.0000 0.0000 0.0000 0.0000 + 3 0.0000 0.0000 0.0000 0.0000 + 4 0.0000 0.0000 0.0000 0.0000 + 5 -930.5663 930.5657 0.0000 -0.0002 + 6 930.5657 -930.5663 0.0000 -0.0002 + 7 0.0000 0.0000 0.0000 0.0000 + 8 0.0000 0.0000 0.0000 0.0000 + 9 0.0000 0.0000 0.0000 0.0000 + 10 0.0000 0.0000 0.0000 0.0000 + 1/2[<0|del|b>* + (<0|r|b>*)*] (Au) + state X Y Z Dip. S. Osc.(frdel) + 1 0.0000 0.0000 -0.5458 0.5458 0.3638 + 2 0.0000 0.0000 0.0000 0.0000 0.0000 + 3 0.0000 0.0000 0.0385 -0.0385 -0.0256 + 4 0.0000 0.0000 0.0000 0.0000 0.0000 + 5 -0.4152 -0.4563 0.0000 0.8714 0.5809 + 6 -0.4563 -0.4152 0.0000 0.8714 0.5809 + 7 0.0000 0.0000 0.0000 0.0000 0.0000 + 8 0.0000 0.0000 0.0000 0.0000 0.0000 + 9 0.0000 0.0000 -0.4376 0.4376 0.2917 + 10 0.0000 0.0000 0.0000 0.0000 0.0000 + + Excitation energies and oscillator strengths: + + Excited state symmetry could not be determined. + Excited State 1: Singlet-?Sym 5.2765 eV 234.98 nm f=2.3404 =0.000 + 1 -> 2 0.69517 + 1 -> 4 -0.12434 + + Excited state symmetry could not be determined. + Excited State 2: Singlet-?Sym 11.1129 eV 111.57 nm f=0.0000 =0.000 + 1 -> 3 0.70419 + + Excited state symmetry could not be determined. + Excited State 3: Singlet-?Sym 12.0442 eV 102.94 nm f=0.0138 =0.000 + 1 -> 2 0.12323 + 1 -> 4 0.69553 + + Excited state symmetry could not be determined. + Excited State 4: Singlet-?Sym 14.6416 eV 84.68 nm f=0.0000 =0.000 + 1 -> 5 0.70422 + + Excited state symmetry could not be determined. + Excited State 5: Singlet-?Sym 15.9059 eV 77.95 nm f=0.8843 =0.000 + 1 -> 6 0.57403 + 1 -> 7 0.41286 + + Excited state symmetry could not be determined. + Excited State 6: Singlet-?Sym 15.9059 eV 77.95 nm f=0.8843 =0.000 + 1 -> 6 0.41286 + 1 -> 7 -0.57403 + + Excited state symmetry could not be determined. + Excited State 7: Singlet-?Sym 16.3861 eV 75.66 nm f=0.0000 =0.000 + 1 -> 8 -0.39217 + 1 -> 9 0.58834 + + Excited state symmetry could not be determined. + Excited State 8: Singlet-?Sym 16.3861 eV 75.66 nm f=0.0000 =0.000 + 1 -> 8 0.58834 + 1 -> 9 0.39217 + + Excited state symmetry could not be determined. + Excited State 9: Singlet-?Sym 19.0071 eV 65.23 nm f=0.3958 =0.000 + 1 -> 10 0.70559 + + Excited state symmetry could not be determined. + Excited State 10: Singlet-?Sym 32.9412 eV 37.64 nm f=0.0000 =0.000 + 1 -> 11 0.70699 + This state for optimization and/or second-order correction. + Total Energy, E(CIS) = 0.388355589162 + Copying the excited state density for this state as the 1-particle RhoCI density. + SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 10 LETran= 190. + Leave Link 914 at Fri Dec 4 13:12:02 2020, MaxMem= 33554432 cpu: 0.6 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) + Windowed orbitals will be sorted by symmetry type. + Range of M.O.s used for correlation: 1 70 + NBasis= 70 NAE= 1 NBE= 1 NFC= 0 NFV= 0 + NROrb= 70 NOA= 1 NOB= 1 NVA= 69 NVB= 69 + + **** Warning!!: The largest alpha MO coefficient is 0.12390826D+02 + + Leave Link 801 at Fri Dec 4 13:12:02 2020, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe) + Closed-shell transformation, MDV= 33554432 ITran=4 ISComp=1. + Semi-Direct transformation. + ModeAB= 2 MOrb= 1 LenV= 33276523 + LASXX= 166635 LTotXX= 166635 LenRXX= 166635 + LTotAB= 173881 MaxLAS= 173950 LenRXY= 173950 + NonZer= 333270 LenScr= 917504 LnRSAI= 0 + LnScr1= 0 LExtra= 0 Total= 1258089 + MaxDsk= -1 SrtSym= F ITran= 4 + DoSDTr: NPSUse= 1 + JobTyp=0 Pass 1: I= 1 to 1. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Complete sort for second half transformation. + Second half transformation complete. + Spin components of T(2) and E(2): + alpha-alpha T2 = 0.0000000000D+00 E2= 0.0000000000D+00 + alpha-beta T2 = 0.2327259941D+00 E2= -0.1069501526D+00 + beta-beta T2 = 0.0000000000D+00 E2= 0.0000000000D+00 + ANorm= 0.1110281944D+01 + E2 = -0.1069501526D+00 EUMP2 = -0.92916213749618D+00 + Leave Link 804 at Fri Dec 4 13:12:02 2020, MaxMem= 33554432 cpu: 0.3 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe) + CIDS: MDV= 33554432. + IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0 + Using DD3R+UMP44R for 1st iteration, S=T. + Using DD4RQ for 2nd and later iterations. + Keep R2 and R3 ints in memory in canonical form, NReq=8119048. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 2485 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Coupled Cluster theory with single and double substitutions + =========================================================== + Iterations= 50 Convergence= 0.100D-07 + Iteration Nr. 1 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + MP4(R+Q)= 0.24890081D-01 + Maximum subspace dimension= 5 + Norm of the A-vectors is 2.5488877D-01 conv= 1.00D-06. + RLE energy= -0.1564100711 + E3= -0.59189074D-01 EUMP3= -0.98835121175D+00 + E4(DQ)= -0.30100285D-01 UMP4(DQ)= -0.10184514971D+01 + E4(SDQ)= -0.41145623D-01 UMP4(SDQ)= -0.10294968349D+01 + VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: + DE(Corr)= -0.14077302 E(Corr)= -0.96298500492 + NORM(A)= 0.13016166D+01 + Iteration Nr. 2 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Norm of the A-vectors is 1.0003773D-01 conv= 1.00D-06. + RLE energy= -0.1950999438 + DE(Corr)= -0.17728711 E(CORR)= -0.99949909367 Delta=-3.65D-02 + NORM(A)= 0.14450386D+01 + Iteration Nr. 3 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Norm of the A-vectors is 9.5870313D-02 conv= 1.00D-06. + RLE energy= -0.1660589227 + DE(Corr)= -0.17780008 E(CORR)= -1.0000120672 Delta=-5.13D-04 + NORM(A)= 0.13270902D+01 + Iteration Nr. 4 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Norm of the A-vectors is 5.8181277D-02 conv= 1.00D-06. + RLE energy= -0.1824185172 + DE(Corr)= -0.17669076 E(CORR)= -0.99890274809 Delta= 1.11D-03 + NORM(A)= 0.13928036D+01 + Iteration Nr. 5 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Norm of the A-vectors is 2.0947735D-02 conv= 1.00D-06. + RLE energy= -0.1781067769 + DE(Corr)= -0.17883390 E(CORR)= -1.0010458867 Delta=-2.14D-03 + NORM(A)= 0.13744610D+01 + Iteration Nr. 6 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Norm of the A-vectors is 1.1639126D-03 conv= 1.00D-06. + RLE energy= -0.1783517065 + DE(Corr)= -0.17829196 E(CORR)= -1.0005039425 Delta= 5.42D-04 + NORM(A)= 0.13755228D+01 + Iteration Nr. 7 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Norm of the A-vectors is 3.3999436D-05 conv= 1.00D-06. + RLE energy= -0.1783364867 + DE(Corr)= -0.17834777 E(CORR)= -1.0005597542 Delta=-5.58D-05 + NORM(A)= 0.13754621D+01 + Iteration Nr. 8 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Norm of the A-vectors is 6.4795752D-05 conv= 1.00D-06. + RLE energy= -0.1783518238 + DE(Corr)= -0.17834807 E(CORR)= -1.0005600548 Delta=-3.01D-07 + NORM(A)= 0.13755244D+01 + Iteration Nr. 9 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Norm of the A-vectors is 1.3947733D-05 conv= 1.00D-06. + RLE energy= -0.1783485979 + DE(Corr)= -0.17834925 E(CORR)= -1.0005612331 Delta=-1.18D-06 + NORM(A)= 0.13755115D+01 + Iteration Nr. 10 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Norm of the A-vectors is 2.6404645D-06 conv= 1.00D-06. + RLE energy= -0.1783491158 + DE(Corr)= -0.17834907 E(CORR)= -1.0005610574 Delta= 1.76D-07 + NORM(A)= 0.13755136D+01 + Iteration Nr. 11 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Norm of the A-vectors is 6.4127108D-08 conv= 1.00D-06. + RLE energy= -0.1783491270 + DE(Corr)= -0.17834911 E(CORR)= -1.0005610966 Delta=-3.92D-08 + NORM(A)= 0.13755136D+01 + Iteration Nr. 12 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Norm of the A-vectors is 1.0621557D-07 conv= 1.00D-06. + RLE energy= -0.1783491091 + DE(Corr)= -0.17834911 E(CORR)= -1.0005610940 Delta= 2.55D-09 + NORM(A)= 0.13755135D+01 + CI/CC converged in 12 iterations to DelEn= 2.55D-09 Conv= 1.00D-08 ErrA1= 1.06D-07 Conv= 1.00D-06 + Dominant configurations: + *********************** + Spin Case I J A B Value + AA 1 3 0.159441D+00 + ABAB 1 1 2 2 -0.888398D+00 + ABAB 1 1 2 4 -0.146961D+00 + ABAB 1 1 4 2 -0.146961D+00 + Largest amplitude= 8.88D-01 + + Z-AMPLITUDE ITERATIONS + + + ====================================== + + EOM-CCSD + + ====================================== + + Processing Closed Shell Singlets + + ***************************************************** + Starting Irrep 1 + Dimension of the space: + Singles AA= 69, Singles BB= 69, Doubles AA= 0, + Doubles AB= 4761, Doubles BB= 0, Total= 4830 + EnOnly = T DoTwo = F, DoSame = F, DoRgt = T, DoLft = F, DoTrip = F, + MSek = 10, InMSek = 10, MConv = 10, MaxMI = 200, Conv = 1.00D-05 + + Right Eigenvector. + + Vector Nr. 1 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 2 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 3 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 4 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 5 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 6 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 7 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 8 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 9 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 10 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 10, NOld= 0, NNew= 10 + Right eigenvalues (eV) at iteration 1 + Root 1 = 10.310819500657 + Root 2 = 15.622910141789 + Root 3 = 17.046693222422 + Root 4 = 19.248472495426 + Root 5 = 20.568470358985 + Root 6 = 20.568470358985 + Root 7 = 21.078528306690 + Root 8 = 21.078528306690 + Root 9 = 23.758542789048 + Root 10 = 37.830834253135 + Right complex eigenvalues found among the MSek states: 4 + Norms of the Right Residuals + Root I= 1 Norm= 4.17D-01 Max= 7.92D-02 + Root I= 2 Norm= 4.71D-01 Max= 1.92D-01 + Root I= 3 Norm= 4.83D-01 Max= 1.35D-01 + Root I= 4 Norm= 3.32D-01 Max= 1.48D-01 + Root I= 5 Norm= 3.59D-01 Max= 1.45D-01 + Root I= 6 Norm= 3.59D-01 Max= 1.48D-01 + Root I= 7 Norm= 3.82D-01 Max= 1.82D-01 + Root I= 8 Norm= 3.82D-01 Max= 1.71D-01 + Root I= 9 Norm= 4.05D-01 Max= 1.55D-01 + Root I= 10 Norm= 5.70D-01 Max= 2.03D-01 + Root I= 11 Norm= 8.37D-01 Max= 6.20D-01 + Root I= 12 Norm= 8.37D-01 Max= 6.01D-01 + Root I= 13 Norm= 8.84D-01 Max= 7.34D-01 + Root I= 14 Norm= 8.84D-01 Max= 5.90D-01 + New vectors created: 14 + + Right Eigenvector. + + Vector Nr. 11 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 12 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 13 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 14 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 15 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 16 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 17 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 18 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 19 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 20 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 21 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 22 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 23 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 24 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 24, NOld= 10, NNew= 14 + Right eigenvalues (eV) at iteration 2 + Root 1 = 8.872699975885 + Root 2 = 11.808436365209 + Root 3 = 13.257067936149 + Root 4 = 13.882250728835 + Root 5 = 16.449650122287 + Root 6 = 16.449650122287 + Root 7 = 16.651459472769 + Root 8 = 16.651459472769 + Root 9 = 16.737656417030 + Root 10 = 17.128986702390 + Right complex eigenvalues found among the MSek states: 4 + Norms of the Right Residuals + Root I= 1 Norm= 1.55D-01 Max= 4.45D-02 + Root I= 2 Norm= 3.57D-01 Max= 1.13D-01 + Root I= 3 Norm= 1.76D-01 Max= 6.71D-02 + Root I= 4 Norm= 3.06D-01 Max= 9.90D-02 + Root I= 5 Norm= 1.02D-01 Max= 4.72D-02 + Root I= 6 Norm= 1.02D-01 Max= 4.74D-02 + Root I= 7 Norm= 9.98D-02 Max= 4.02D-02 + Root I= 8 Norm= 9.98D-02 Max= 4.67D-02 + Root I= 9 Norm= 2.00D-01 Max= 4.36D-02 + Root I= 10 Norm= 2.38D-01 Max= 6.73D-02 + Root I= 11 Norm= 6.55D-01 Max= 3.77D-01 + Root I= 12 Norm= 6.55D-01 Max= 3.68D-01 + Root I= 13 Norm= 6.49D-01 Max= 3.45D-01 + Root I= 14 Norm= 6.49D-01 Max= 3.88D-01 + New vectors created: 14 + + Right Eigenvector. + + Vector Nr. 25 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 26 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 27 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 28 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 29 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 30 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 31 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 32 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 33 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 34 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 35 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 36 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 37 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 38 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 38, NOld= 24, NNew= 14 + Right eigenvalues (eV) at iteration 3 + Root 1 = 8.772740805608 + Root 2 = 9.319829709686 + Root 3 = 12.997401624840 + Root 4 = 13.170500022516 + Root 5 = 16.231745782939 + Root 6 = 16.246040477987 + Root 7 = 16.246040477987 + Root 8 = 16.432716624835 + Root 9 = 16.432716624835 + Root 10 = 16.433381133075 + Right complex eigenvalues found among the MSek states: 4 + Norms of the Right Residuals + Root I= 1 Norm= 2.75D-02 Max= 6.34D-03 + Root I= 2 Norm= 2.06D-01 Max= 3.82D-02 + Root I= 3 Norm= 3.70D-02 Max= 8.01D-03 + Root I= 4 Norm= 7.06D-02 Max= 1.41D-02 + Root I= 5 Norm= 4.29D-02 Max= 7.34D-03 + Root I= 6 Norm= 2.33D-02 Max= 6.12D-03 + Root I= 7 Norm= 2.33D-02 Max= 6.04D-03 + Root I= 8 Norm= 2.47D-02 Max= 7.68D-03 + Root I= 9 Norm= 2.47D-02 Max= 8.05D-03 + Root I= 10 Norm= 9.06D-02 Max= 1.26D-02 + Root I= 11 Norm= 6.20D-01 Max= 3.52D-01 + Root I= 12 Norm= 6.20D-01 Max= 3.47D-01 + Root I= 13 Norm= 6.35D-01 Max= 3.84D-01 + Root I= 14 Norm= 6.35D-01 Max= 3.92D-01 + New vectors created: 14 + + Right Eigenvector. + + Vector Nr. 39 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 40 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 41 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 42 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 43 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 44 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 45 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 46 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 47 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 48 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 49 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 50 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 51 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 52 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 52, NOld= 38, NNew= 14 + Right eigenvalues (eV) at iteration 4 + Root 1 = 8.772455766728 + Root 2 = 8.823856781627 + Root 3 = 12.988991544600 + Root 4 = 13.088795328193 + Root 5 = 16.208031607154 + Root 6 = 16.224923058164 + Root 7 = 16.224923058164 + Root 8 = 16.365191245690 + Root 9 = 16.411880055473 + Root 10 = 16.411880055473 + Right complex eigenvalues found among the MSek states: 4 + Norms of the Right Residuals + Root I= 1 Norm= 3.73D-03 Max= 9.49D-04 + Root I= 2 Norm= 3.04D-02 Max= 6.64D-03 + Root I= 3 Norm= 4.97D-03 Max= 1.29D-03 + Root I= 4 Norm= 1.84D-02 Max= 4.51D-03 + Root I= 5 Norm= 8.12D-03 Max= 1.75D-03 + Root I= 6 Norm= 5.78D-03 Max= 1.15D-03 + Root I= 7 Norm= 5.78D-03 Max= 1.31D-03 + Root I= 8 Norm= 1.87D-02 Max= 3.68D-03 + Root I= 9 Norm= 5.64D-03 Max= 1.16D-03 + Root I= 10 Norm= 5.64D-03 Max= 1.11D-03 + Root I= 11 Norm= 6.85D-01 Max= 3.69D-01 + Root I= 12 Norm= 6.85D-01 Max= 3.91D-01 + Root I= 13 Norm= 6.32D-01 Max= 3.88D-01 + Root I= 14 Norm= 6.32D-01 Max= 3.89D-01 + New vectors created: 14 + + Right Eigenvector. + + Vector Nr. 53 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 54 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 55 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 56 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 57 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 58 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 59 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 60 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 61 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 62 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 63 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 64 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 65 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 66 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 66, NOld= 52, NNew= 14 + Right eigenvalues (eV) at iteration 5 + Root 1 = 8.772585597490 + Root 2 = 8.812332349874 + Root 3 = 12.987041745459 + Root 4 = 13.070954219257 + Root 5 = 16.202014529683 + Root 6 = 16.222850189389 + Root 7 = 16.222850189389 + Root 8 = 16.349082223477 + Root 9 = 16.409389288206 + Root 10 = 16.409389288206 + Right complex eigenvalues found among the MSek states: 4 + Norms of the Right Residuals + Root I= 1 Norm= 5.48D-04 Max= 7.50D-05 + Root I= 2 Norm= 3.17D-03 Max= 7.62D-04 + Root I= 3 Norm= 7.58D-04 Max= 1.26D-04 + Root I= 4 Norm= 4.18D-03 Max= 1.04D-03 + Root I= 5 Norm= 1.98D-03 Max= 2.84D-04 + Root I= 6 Norm= 8.60D-04 Max= 1.54D-04 + Root I= 7 Norm= 8.60D-04 Max= 1.55D-04 + Root I= 8 Norm= 5.42D-03 Max= 8.27D-04 + Root I= 9 Norm= 9.36D-04 Max= 1.64D-04 + Root I= 10 Norm= 9.36D-04 Max= 1.62D-04 + Root I= 11 Norm= 6.18D-01 Max= 3.47D-01 + Root I= 12 Norm= 6.18D-01 Max= 3.50D-01 + Root I= 13 Norm= 6.23D-01 Max= 3.74D-01 + Root I= 14 Norm= 6.23D-01 Max= 3.76D-01 + New vectors created: 14 + + Right Eigenvector. + + Vector Nr. 67 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 68 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 69 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 70 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 71 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 72 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 73 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 74 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 75 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 76 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 77 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 78 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 79 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 80 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 80, NOld= 66, NNew= 14 + Right eigenvalues (eV) at iteration 6 + Root 1 = 8.772581367926 + Root 2 = 8.811208210166 + Root 3 = 12.986722467007 + Root 4 = 13.068870756454 + Root 5 = 16.201424106929 + Root 6 = 16.222773812873 + Root 7 = 16.222773812873 + Root 8 = 16.345320102642 + Root 9 = 16.409314526637 + Root 10 = 16.409314526637 + Right complex eigenvalues found among the MSek states: 2 + Norms of the Right Residuals + Root I= 1 Norm= 5.65D-05 Max= 9.20D-06 + Root I= 2 Norm= 4.24D-04 Max= 1.24D-04 + Root I= 3 Norm= 1.13D-04 Max= 1.76D-05 + Root I= 4 Norm= 6.87D-04 Max= 1.33D-04 + Root I= 5 Norm= 3.14D-04 Max= 5.18D-05 + Root I= 6 Norm= 9.75D-05 Max= 1.73D-05 + Root I= 7 Norm= 9.75D-05 Max= 1.61D-05 + Root I= 8 Norm= 1.14D-03 Max= 2.61D-04 + Root I= 9 Norm= 1.09D-04 Max= 2.09D-05 + Root I= 10 Norm= 1.09D-04 Max= 2.33D-05 + Root I= 11 Norm= 6.91D-01 Max= 3.48D-01 + Root I= 12 Norm= 6.91D-01 Max= 4.05D-01 + New vectors created: 12 + + Right Eigenvector. + + Vector Nr. 81 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 82 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 83 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 84 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 85 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 86 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 87 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 88 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 89 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 90 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 91 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 92 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 92, NOld= 80, NNew= 12 + Right eigenvalues (eV) at iteration 7 + Root 1 = 8.772580878239 + Root 2 = 8.811217018098 + Root 3 = 12.986694408595 + Root 4 = 13.068855678077 + Root 5 = 16.201396829171 + Root 6 = 16.222806502059 + Root 7 = 16.222806502059 + Root 8 = 16.345179635135 + Root 9 = 16.409359845379 + Root 10 = 16.409359845379 + Norms of the Right Residuals + Root I= 1 Norm= 5.82D-06 Max= 1.10D-06 + Root I= 2 Norm= 4.05D-05 Max= 1.42D-05 + Root I= 3 Norm= 1.15D-05 Max= 2.33D-06 + Root I= 4 Norm= 7.33D-05 Max= 1.88D-05 + Root I= 5 Norm= 3.58D-05 Max= 5.46D-06 + Root I= 6 Norm= 3.39D-05 Max= 5.71D-06 + Root I= 7 Norm= 3.62D-05 Max= 5.29D-06 + Root I= 8 Norm= 9.65D-05 Max= 3.21D-05 + Root I= 9 Norm= 1.61D-05 Max= 3.32D-06 + Root I= 10 Norm= 1.61D-05 Max= 3.27D-06 + New vectors created: 9 + + Right Eigenvector. + + Vector Nr. 93 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 94 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 95 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 96 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 97 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 98 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 99 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 100 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 101 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 101, NOld= 92, NNew= 9 + Right eigenvalues (eV) at iteration 8 + Root 1 = 8.772580846463 + Root 2 = 8.811219719491 + Root 3 = 12.986694665773 + Root 4 = 13.068859067557 + Root 5 = 16.201389844985 + Root 6 = 16.222809502880 + Root 7 = 16.222809502880 + Root 8 = 16.345189940495 + Root 9 = 16.409357922500 + Root 10 = 16.409357922500 + Norms of the Right Residuals + Root I= 1 Norm= 3.14D-06 Max= 6.24D-07 + Root I= 2 Norm= 4.98D-06 Max= 1.24D-06 + Root I= 3 Norm= 1.39D-06 Max= 3.17D-07 + Root I= 4 Norm= 9.93D-06 Max= 1.54D-06 + Root I= 5 Norm= 4.46D-06 Max= 9.22D-07 + Root I= 6 Norm= 3.61D-06 Max= 7.86D-07 + Root I= 7 Norm= 3.50D-06 Max= 8.04D-07 + Root I= 8 Norm= 1.54D-05 Max= 3.91D-06 + Root I= 9 Norm= 2.55D-06 Max= 5.18D-07 + Root I= 10 Norm= 2.60D-06 Max= 4.48D-07 + New vectors created: 7 + + Right Eigenvector. + + Vector Nr. 102 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 103 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 104 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 105 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 106 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 107 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 108 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 108, NOld= 101, NNew= 7 + Right eigenvalues (eV) at iteration 9 + Root 1 = 8.772580849328 + Root 2 = 8.811219762770 + Root 3 = 12.986694683780 + Root 4 = 13.068858071314 + Root 5 = 16.201389527016 + Root 6 = 16.222809178534 + Root 7 = 16.222809178769 + Root 8 = 16.345189840791 + Root 9 = 16.409357649477 + Root 10 = 16.409357650025 + Norms of the Right Residuals + Root I= 1 Norm= 3.14D-06 Max= 6.48D-07 + Root I= 2 Norm= 3.37D-06 Max= 5.99D-07 + Root I= 3 Norm= 1.38D-06 Max= 3.02D-07 + Root I= 4 Norm= 1.28D-06 Max= 2.13D-07 + Root I= 5 Norm= 4.22D-07 Max= 8.32D-08 + Root I= 6 Norm= 4.45D-07 Max= 7.77D-08 + Root I= 7 Norm= 4.46D-07 Max= 7.81D-08 + Root I= 8 Norm= 1.44D-06 Max= 2.34D-07 + Root I= 9 Norm= 4.07D-07 Max= 7.77D-08 + Root I= 10 Norm= 4.26D-07 Max= 8.43D-08 + New vectors created: 4 + + Right Eigenvector. + + Vector Nr. 109 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 110 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 111 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 112 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 112, NOld= 108, NNew= 4 + Right eigenvalues (eV) at iteration 10 + Root 1 = 8.772580849328 + Root 2 = 8.811219762770 + Root 3 = 12.986694683780 + Root 4 = 13.068858071314 + Root 5 = 16.201389527016 + Root 6 = 16.222809190840 + Root 7 = 16.222809190840 + Root 8 = 16.345189840791 + Root 9 = 16.409357655122 + Root 10 = 16.409357656041 + Norms of the Right Residuals + Root I= 1 Norm= 3.14D-06 Max= 6.48D-07 + Root I= 2 Norm= 3.37D-06 Max= 5.99D-07 + Root I= 3 Norm= 1.38D-06 Max= 3.02D-07 + Root I= 4 Norm= 1.28D-06 Max= 2.13D-07 + Root I= 5 Norm= 4.22D-07 Max= 8.32D-08 + Root I= 6 Norm= 1.74D-07 Max= 3.31D-08 + Root I= 7 Norm= 1.58D-07 Max= 2.51D-08 + Root I= 8 Norm= 1.44D-06 Max= 2.34D-07 + Root I= 9 Norm= 1.57D-07 Max= 2.23D-08 + Root I= 10 Norm= 1.39D-07 Max= 2.55D-08 + New vectors created: 4 + + Right Eigenvector. + + Vector Nr. 113 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 114 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 115 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 116 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 116, NOld= 112, NNew= 4 + Right eigenvalues (eV) at iteration 11 + Root 1 = 8.772580849328 + Root 2 = 8.811219762770 + Root 3 = 12.986694683780 + Root 4 = 13.068858071314 + Root 5 = 16.201389527016 + Root 6 = 16.222809180020 + Root 7 = 16.222809182112 + Root 8 = 16.345189840791 + Root 9 = 16.409357649870 + Root 10 = 16.409357649870 + Norms of the Right Residuals + Root I= 1 Norm= 3.14D-06 Max= 6.48D-07 + Root I= 2 Norm= 3.37D-06 Max= 5.99D-07 + Root I= 3 Norm= 1.38D-06 Max= 3.02D-07 + Root I= 4 Norm= 1.28D-06 Max= 2.13D-07 + Root I= 5 Norm= 4.22D-07 Max= 8.32D-08 + Root I= 6 Norm= 1.54D-07 Max= 2.23D-08 + Root I= 7 Norm= 1.67D-07 Max= 2.39D-08 + Root I= 8 Norm= 1.44D-06 Max= 2.34D-07 + Root I= 9 Norm= 1.50D-07 Max= 2.58D-08 + Root I= 10 Norm= 1.42D-07 Max= 2.64D-08 + New vectors created: 4 + + Right Eigenvector. + + Vector Nr. 117 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 118 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 119 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 120 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 120, NOld= 116, NNew= 4 + Right eigenvalues (eV) at iteration 12 + Root 1 = 8.772580849328 + Root 2 = 8.811219762770 + Root 3 = 12.986694683781 + Root 4 = 13.068858071313 + Root 5 = 16.201389527016 + Root 6 = 16.222809178889 + Root 7 = 16.222809180705 + Root 8 = 16.345189840791 + Root 9 = 16.409357649307 + Root 10 = 16.409357649529 + Norms of the Right Residuals + Root I= 1 Norm= 3.14D-06 Max= 6.48D-07 + Root I= 2 Norm= 3.37D-06 Max= 5.99D-07 + Root I= 3 Norm= 1.38D-06 Max= 3.02D-07 + Root I= 4 Norm= 1.28D-06 Max= 2.13D-07 + Root I= 5 Norm= 4.22D-07 Max= 8.32D-08 + Root I= 6 Norm= 1.39D-07 Max= 1.87D-08 + Root I= 7 Norm= 1.65D-07 Max= 2.65D-08 + Root I= 8 Norm= 1.44D-06 Max= 2.34D-07 + Root I= 9 Norm= 2.26D-07 Max= 4.36D-08 + Root I= 10 Norm= 2.24D-07 Max= 4.32D-08 + New vectors created: 3 + + Right Eigenvector. + + Vector Nr. 121 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 122 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 123 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 123, NOld= 120, NNew= 3 + Right eigenvalues (eV) at iteration 13 + Root 1 = 8.772580849328 + Root 2 = 8.811219762770 + Root 3 = 12.986694683780 + Root 4 = 13.068858071314 + Root 5 = 16.201389527016 + Root 6 = 16.222809179223 + Root 7 = 16.222809179223 + Root 8 = 16.345189840791 + Root 9 = 16.409357649040 + Root 10 = 16.409357649783 + Norms of the Right Residuals + Root I= 1 Norm= 3.14D-06 Max= 6.48D-07 + Root I= 2 Norm= 3.37D-06 Max= 5.99D-07 + Root I= 3 Norm= 1.38D-06 Max= 3.02D-07 + Root I= 4 Norm= 1.28D-06 Max= 2.13D-07 + Root I= 5 Norm= 4.22D-07 Max= 8.32D-08 + Root I= 6 Norm= 1.10D-07 Max= 1.33D-08 + Root I= 7 Norm= 7.90D-08 Max= 1.36D-08 + Root I= 8 Norm= 1.44D-06 Max= 2.34D-07 + Root I= 9 Norm= 1.09D-07 Max= 1.72D-08 + Root I= 10 Norm= 1.06D-07 Max= 1.51D-08 + New vectors created: 0 + Final Eigenvalues for Irrep 1: + Root Hartree eV nm + 1 0.322386428206 8.772580849328 141.331484624054 + 2 0.323806382209 8.811219762770 140.711718558952 + 3 0.477252268770 12.986694683780 95.470164318908 + 4 0.480271717834 13.068858071314 94.869947217613 + 5 0.595390135617 16.201389527016 76.526885138620 + 6 0.596177293386 16.222809179223 76.425843497434 + 7 0.596177293386 16.222809179223 76.425843497434 + 8 0.600674700140 16.345189840791 75.853623451093 + 9 0.603032823805 16.409357649040 75.557002409080 + 10 0.603032823833 16.409357649783 75.557002405663 + + ============================================== + + EOM-CCSD transition properties + + ============================================== + + Excitation energies and oscillator strengths: + + ---------------------------------------------- + Excited State 1: Singlet-A 8.7726 eV 141.33 nm f=? + Right Eigenvector + Alpha Singles Amplitudes + I SymI A SymA Value + 1 1 2 1 -0.640776 + Beta Singles Amplitudes + I SymI A SymA Value + 1 1 2 1 -0.640776 + Alpha-Beta Doubles Amplitudes + I SymI J SymJ A SymA B SymB Value + 1 1 1 1 2 1 3 1 0.267317 + 1 1 1 1 3 1 2 1 0.267317 + + ---------------------------------------------- + Excited State 2: Singlet-A 8.8112 eV 140.71 nm f=? + Right Eigenvector + Alpha Singles Amplitudes + I SymI A SymA Value + 1 1 3 1 -0.222213 + Beta Singles Amplitudes + I SymI A SymA Value + 1 1 3 1 -0.222213 + Alpha-Beta Doubles Amplitudes + I SymI J SymJ A SymA B SymB Value + 1 1 1 1 2 1 2 1 0.935691 + + ---------------------------------------------- + Excited State 3: Singlet-A 12.9867 eV 95.47 nm f=? + Right Eigenvector + Alpha Singles Amplitudes + I SymI A SymA Value + 1 1 4 1 -0.523174 + Beta Singles Amplitudes + I SymI A SymA Value + 1 1 4 1 -0.523174 + Alpha-Beta Doubles Amplitudes + I SymI J SymJ A SymA B SymB Value + 1 1 1 1 2 1 3 1 0.438069 + 1 1 1 1 2 1 5 1 -0.125564 + 1 1 1 1 3 1 2 1 0.438069 + 1 1 1 1 5 1 2 1 -0.125564 + + ---------------------------------------------- + Excited State 4: Singlet-A 13.0689 eV 94.87 nm f=? + Right Eigenvector + Alpha Singles Amplitudes + I SymI A SymA Value + 1 1 3 1 -0.469425 + 1 1 5 1 0.103952 + Beta Singles Amplitudes + I SymI A SymA Value + 1 1 3 1 -0.469425 + 1 1 5 1 0.103952 + Alpha-Beta Doubles Amplitudes + I SymI J SymJ A SymA B SymB Value + 1 1 1 1 2 1 2 1 -0.268530 + 1 1 1 1 2 1 4 1 0.459004 + 1 1 1 1 4 1 2 1 0.459004 + 1 1 1 1 4 1 4 1 0.171630 + + ---------------------------------------------- + Excited State 5: Singlet-A 16.2014 eV 76.53 nm f=? + Right Eigenvector + Alpha Singles Amplitudes + I SymI A SymA Value + 1 1 2 1 -0.124718 + 1 1 4 1 -0.109071 + 1 1 10 1 0.360892 + Beta Singles Amplitudes + I SymI A SymA Value + 1 1 2 1 -0.124718 + 1 1 4 1 -0.109071 + 1 1 10 1 0.360892 + Alpha-Beta Doubles Amplitudes + I SymI J SymJ A SymA B SymB Value + 1 1 1 1 2 1 3 1 -0.229462 + 1 1 1 1 2 1 5 1 -0.528105 + 1 1 1 1 3 1 2 1 -0.229462 + 1 1 1 1 5 1 2 1 -0.528105 + + ---------------------------------------------- + Excited State 6: Singlet-A 16.2228 eV 76.43 nm f=? + Right Eigenvector + Alpha Singles Amplitudes + I SymI A SymA Value + 1 1 8 1 0.411996 + 1 1 9 1 -0.272031 + Beta Singles Amplitudes + I SymI A SymA Value + 1 1 8 1 0.411996 + 1 1 9 1 -0.272031 + Alpha-Beta Doubles Amplitudes + I SymI J SymJ A SymA B SymB Value + 1 1 1 1 2 1 6 1 -0.488463 + 1 1 1 1 6 1 2 1 -0.488463 + + ---------------------------------------------- + Excited State 7: Singlet-A 16.2228 eV 76.43 nm f=? + Right Eigenvector + Alpha Singles Amplitudes + I SymI A SymA Value + 1 1 9 1 0.491995 + Beta Singles Amplitudes + I SymI A SymA Value + 1 1 9 1 0.491995 + Alpha-Beta Doubles Amplitudes + I SymI J SymJ A SymA B SymB Value + 1 1 1 1 2 1 6 1 0.149570 + 1 1 1 1 2 1 7 1 -0.474933 + 1 1 1 1 6 1 2 1 0.149570 + 1 1 1 1 7 1 2 1 -0.474933 + + ---------------------------------------------- + Excited State 8: Singlet-A 16.3452 eV 75.85 nm f=? + Right Eigenvector + Alpha Singles Amplitudes + I SymI A SymA Value + 1 1 3 1 0.201934 + 1 1 5 1 0.544755 + Beta Singles Amplitudes + I SymI A SymA Value + 1 1 3 1 0.201934 + 1 1 5 1 0.544755 + Alpha-Beta Doubles Amplitudes + I SymI J SymJ A SymA B SymB Value + 1 1 1 1 2 1 2 1 0.203227 + 1 1 1 1 2 1 4 1 0.156395 + 1 1 1 1 2 1 10 1 -0.331627 + 1 1 1 1 4 1 2 1 0.156395 + 1 1 1 1 10 1 2 1 -0.331627 + + ---------------------------------------------- + Excited State 9: Singlet-A 16.4094 eV 75.56 nm f=? + Right Eigenvector + Alpha Singles Amplitudes + I SymI A SymA Value + 1 1 6 1 0.452430 + 1 1 7 1 -0.268717 + Beta Singles Amplitudes + I SymI A SymA Value + 1 1 6 1 0.452430 + 1 1 7 1 -0.268717 + Alpha-Beta Doubles Amplitudes + I SymI J SymJ A SymA B SymB Value + 1 1 1 1 2 1 8 1 -0.279314 + 1 1 1 1 2 1 9 1 0.370049 + 1 1 1 1 8 1 2 1 -0.279314 + 1 1 1 1 9 1 2 1 0.370049 + + ---------------------------------------------- + Excited State 10: Singlet-A 16.4094 eV 75.56 nm f=? + Right Eigenvector + Alpha Singles Amplitudes + I SymI A SymA Value + 1 1 6 1 -0.199209 + 1 1 7 1 -0.487050 + Beta Singles Amplitudes + I SymI A SymA Value + 1 1 6 1 -0.199209 + 1 1 7 1 -0.487050 + Alpha-Beta Doubles Amplitudes + I SymI J SymJ A SymA B SymB Value + 1 1 1 1 2 1 8 1 0.324914 + 1 1 1 1 2 1 9 1 0.330731 + 1 1 1 1 8 1 2 1 0.324914 + 1 1 1 1 9 1 2 1 0.330731 + Total Energy, E(EOM-CCSD) = -0.397528270166 + SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=2 NState= 10 LETran= 350. + Discarding MO integrals. + Leave Link 913 at Fri Dec 4 13:13:02 2020, MaxMem= 33554432 cpu: 7.9 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l108.exe) + Variable Step Value + -------- ---- ----------- + 1 55 6.141610 + Leave Link 108 at Fri Dec 4 13:13:02 2020, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe) + --------------------------------------------------------------------------------------------------- + Z-MATRIX (ANGSTROMS AND DEGREES) + CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J + --------------------------------------------------------------------------------------------------- + 1 1 H + 2 2 H 1 3.250000( 1) + --------------------------------------------------------------------------------------------------- + Z-Matrix orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 0.000000 0.000000 3.250000 + --------------------------------------------------------------------- + Symmetry turned off by external request. + Stoichiometry H2 + Framework group D*H[C*(H.H)] + Deg. of freedom 1 + Full point group D*H NOp 8 + Rotational constants (GHZ): 0.0000000 94.9500782 94.9500782 + Leave Link 202 at Fri Dec 4 13:13:03 2020, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) + Standard basis: CC-pVQZ (6D, 10F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + 70 basis functions, 74 primitive gaussians, 70 cartesian basis functions + 1 alpha electrons 1 beta electrons + nuclear repulsion energy 0.1628237565 Hartrees. + IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 + IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 + NAtoms= 2 NActive= 2 NUniq= 2 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 1 integral format. + Two-electron integral symmetry is turned off. + Leave Link 301 at Fri Dec 4 13:13:03 2020, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + NBasis= 70 RedAO= T EigKep= 1.78D-03 NBF= 70 + NBsUse= 70 1.00D-06 EigRej= -1.00D+00 NBFU= 70 + Leave Link 302 at Fri Dec 4 13:13:03 2020, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l308.exe) + Leave Link 308 at Fri Dec 4 13:13:03 2020, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Fri Dec 4 13:13:03 2020, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) + Initial guess from the checkpoint file: "./Gau-33080.chk" + B after Tr= 0.000000 0.000000 0.047243 + Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. + Guess basis will be translated and rotated to current coordinates. + JPrj=2 DoOrth=T DoCkMO=T. + Generating alternative initial guess. + ExpMin= 8.99D-02 ExpMax= 8.26D+01 ExpMxC= 8.26D+01 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 + Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Harris En=-0.944058319415653 + Leave Link 401 at Fri Dec 4 13:13:04 2020, MaxMem= 33554432 cpu: 0.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe) + Closed shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + Two-electron integral symmetry not used. + Keep R1 ints in memory in canonical form, NReq=5071465. + IVT= 34094 IEndB= 34094 NGot= 33554432 MDV= 30431484 + LenX= 30431484 LenY= 30426143 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 2485 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + + Cycle 1 Pass 1 IDiag 1: + E=-0.819636055956218 + DIIS: error= 2.46D-04 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin=-0.819636055956218 IErMin= 1 ErrMin= 2.46D-04 + ErrMax= 2.46D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.66D-07 BMatP= 6.66D-07 + IDIUse=3 WtCom= 9.98D-01 WtEn= 2.46D-03 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 1.218 Goal= None Shift= 0.000 + RMSDP=4.04D-05 MaxDP=8.98D-04 OVMax= 1.07D-03 + + Cycle 2 Pass 1 IDiag 1: + E=-0.819637916334809 Delta-E= -0.000001860379 Rises=F Damp=F + DIIS: error= 3.39D-05 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin=-0.819637916334809 IErMin= 2 ErrMin= 3.39D-05 + ErrMax= 3.39D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.34D-08 BMatP= 6.66D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.182D+00 0.118D+01 + Coeff: -0.182D+00 0.118D+01 + Gap= 0.187 Goal= None Shift= 0.000 + RMSDP=1.17D-05 MaxDP=2.53D-04 DE=-1.86D-06 OVMax= 2.78D-04 + + Cycle 3 Pass 1 IDiag 1: + E=-0.819638006163164 Delta-E= -0.000000089828 Rises=F Damp=F + DIIS: error= 4.09D-06 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin=-0.819638006163164 IErMin= 3 ErrMin= 4.09D-06 + ErrMax= 4.09D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.61D-10 BMatP= 2.34D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.255D-01-0.218D+00 0.119D+01 + Coeff: 0.255D-01-0.218D+00 0.119D+01 + Gap= 0.187 Goal= None Shift= 0.000 + RMSDP=1.42D-06 MaxDP=2.90D-05 DE=-8.98D-08 OVMax= 2.87D-05 + + Cycle 4 Pass 1 IDiag 1: + E=-0.819638007019767 Delta-E= -0.000000000857 Rises=F Damp=F + DIIS: error= 1.82D-07 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin=-0.819638007019767 IErMin= 4 ErrMin= 1.82D-07 + ErrMax= 1.82D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.70D-13 BMatP= 2.61D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.289D-02 0.266D-01-0.168D+00 0.114D+01 + Coeff: -0.289D-02 0.266D-01-0.168D+00 0.114D+01 + Gap= 0.187 Goal= None Shift= 0.000 + RMSDP=6.34D-08 MaxDP=1.05D-06 DE=-8.57D-10 OVMax= 1.21D-06 + + Cycle 5 Pass 1 IDiag 1: + E=-0.819638007021737 Delta-E= -0.000000000002 Rises=F Damp=F + DIIS: error= 2.44D-08 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin=-0.819638007021737 IErMin= 5 ErrMin= 2.44D-08 + ErrMax= 2.44D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.97D-15 BMatP= 6.70D-13 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.424D-03-0.397D-02 0.255D-01-0.222D+00 0.120D+01 + Coeff: 0.424D-03-0.397D-02 0.255D-01-0.222D+00 0.120D+01 + Gap= 0.187 Goal= None Shift= 0.000 + RMSDP=6.60D-09 MaxDP=9.63D-08 DE=-1.97D-12 OVMax= 1.38D-07 + + SCF Done: E(RHF) = -0.819638007022 A.U. after 5 cycles + NFock= 5 Conv=0.66D-08 -V/T= 2.2260 + KE= 6.685201489969D-01 PE=-1.990354593078D+00 EE= 3.393726805700D-01 + Leave Link 502 at Fri Dec 4 13:13:05 2020, MaxMem= 33554432 cpu: 0.3 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) + Range of M.O.s used for correlation: 1 70 + NBasis= 70 NAE= 1 NBE= 1 NFC= 0 NFV= 0 + NROrb= 70 NOA= 1 NOB= 1 NVA= 69 NVB= 69 + + **** Warning!!: The largest alpha MO coefficient is 0.12389605D+02 + + Leave Link 801 at Fri Dec 4 13:13:05 2020, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l914.exe) + RHF ground state + Change in basis so generating new CIS guesses. + MDV= 33554432 DFT=F DoStab=F Mixed=F DoRPA=F DoScal=F NonHer=F + Keep R1, R2, and R3 ints in memory in canonical form, NReq=11207707. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 2485 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Making orbital integer symmetry assigments: + 40 initial guesses have been made. + Convergence on wavefunction: 0.001000000000000 + Davidson Disk Diagonalization: ConvIn= 1.00D-03 SkipCon=T Conv= 1.00D-03. + Max sub-space: 200 roots to seek: 40 dimension of matrix: 138 + Iteration 1 Dimension 40 NMult 0 NNew 40 + CISAX will form 40 AO SS matrices at one time. + NMat= 40 NSing= 40 JSym2X= 0. + New state 7 was old state 8 + New state 8 was old state 7 + Excitation Energies [eV] at current iteration: + Root 1 : 5.260976174903211 + Root 2 : 11.045389360896090 + Root 3 : 12.024150062471450 + Root 4 : 14.740122991264090 + Root 5 : 15.916359110757660 + Root 6 : 15.916359110757670 + Root 7 : 16.332594805322070 + Root 8 : 16.332594805322190 + Root 9 : 18.785348672988370 + Root 10 : 33.020432920266390 + Root 11 : 33.613348159424370 + Root 12 : 48.667956415370590 + Root 13 : 50.340212355035520 + Root 14 : 50.340212355035580 + Root 15 : 51.205459508977750 + Root 16 : 51.205459508978090 + Root 17 : 53.642299433154940 + Root 18 : 56.400433697383260 + Root 19 : 56.400433697383360 + Root 20 : 56.423481207339140 + Root 21 : 56.423481207339230 + Root 22 : 56.428669074546970 + Root 23 : 56.428669074547090 + Root 24 : 56.430709841103990 + Root 25 : 56.430709841104050 + Root 26 : 56.485663021508210 + Root 27 : 57.782983296084140 + Root 28 : 82.358358588028690 + Root 29 : 83.848405783895640 + Root 30 : 118.250933996819300 + Root 31 : 119.339962094266000 + Root 32 : 119.339962094268000 + Root 33 : 120.200677457673800 + Root 34 : 120.200677457674300 + Root 35 : 123.501110590233500 + Root 36 : 162.580531319202200 + Root 37 : 162.580531319202500 + Root 38 : 162.581373275565300 + Root 39 : 162.581373275565700 + Root 40 : 162.583747155929500 + Iteration 2 Dimension 61 NMult 40 NNew 21 + CISAX will form 21 AO SS matrices at one time. + NMat= 21 NSing= 21 JSym2X= 0. + Root 1 has converged. + Root 2 has converged. + Root 3 has converged. + Root 4 has converged. + Root 5 not converged, maximum delta is 0.370910906383751 + Root 6 not converged, maximum delta is 0.370910906383751 + Root 7 not converged, maximum delta is 0.144063744361802 + Root 8 not converged, maximum delta is 0.144063744361802 + Root 9 has converged. + Root 10 has converged. + Excitation Energies [eV] at current iteration: + Root 1 : 5.260941316250874 Change is -0.000034858652337 + Root 2 : 11.045342054239410 Change is -0.000047306656674 + Root 3 : 12.024097483163660 Change is -0.000052579307795 + Root 4 : 14.740115876995820 Change is -0.000007114268268 + Root 5 : 15.916352927544050 Change is -0.000006183213611 + Root 6 : 15.916352927544080 Change is -0.000006183213596 + Root 7 : 16.332586991500830 Change is -0.000007813821248 + Root 8 : 16.332586991500930 Change is -0.000007813821254 + Root 9 : 18.785334922057180 Change is -0.000013750931186 + Root 10 : 33.020317108874100 Change is -0.000115811392290 + Root 11 : 33.613224509554990 Change is -0.000123649869383 + Root 12 : 48.667895014337570 Change is -0.000061401033023 + Root 13 : 50.340148652068250 Change is -0.000063702967325 + Root 14 : 50.340148652068320 Change is -0.000063702967204 + Root 15 : 51.205395565684490 Change is -0.000063943293253 + Root 16 : 51.205395565684800 Change is -0.000063943293289 + Root 17 : 53.642212419222680 Change is -0.000087013932256 + Root 18 : 56.400309100629890 Change is -0.000124596753368 + Root 19 : 56.400309100629900 Change is -0.000124596753452 + Root 20 : 56.423348525841550 Change is -0.000132681497577 + Root 21 : 56.423348525841700 Change is -0.000132681497529 + Root 22 : 56.428531833298020 Change is -0.000137241248958 + Root 23 : 56.428531833298090 Change is -0.000137241248994 + Root 24 : 56.430574087081040 Change is -0.000135754022951 + Root 25 : 56.430574087081150 Change is -0.000135754022903 + Root 26 : 56.485540633620960 Change is -0.000122387887251 + Root 27 : 57.782862453460370 Change is -0.000120842623774 + Root 28 : 82.357699298596900 Change is -0.000659289431791 + Root 29 : 83.847750367405340 Change is -0.000655416490310 + Root 30 : 118.250503980751400 Change is -0.000430016067919 + Root 31 : 119.339528077159900 Change is -0.000434017106197 + Root 32 : 119.339528077161800 Change is -0.000434017106124 + Root 33 : 120.200239303407200 Change is -0.000438154266611 + Root 34 : 120.200239303407600 Change is -0.000438154266660 + Root 35 : 123.500679145318800 Change is -0.000431444914699 + Root 36 : 162.580530663027200 Change is -0.000000656175302 + Root 37 : 162.580530663027300 Change is -0.000000656174915 + Root 38 : 162.581372822437100 Change is -0.000000453128188 + Root 39 : 162.581372822437300 Change is -0.000000453128405 + Root 40 : 162.583746622329700 Change is -0.000000533599838 + Convergence achieved on expansion vectors. + *********************************************************************** + Excited states from singles matrix: + *********************************************************************** + + 1PDM for each excited state written to RWF 633 + Ground to excited state transition densities written to RWF 633 + Ground to excited state transition electric dipole moments (Au): + state X Y Z Dip. S. Osc. + 1 0.0000 0.0000 4.3179 18.6443 2.4031 + 2 0.0000 0.0000 0.0000 0.0000 0.0000 + 3 0.0000 0.0000 0.2280 0.0520 0.0153 + 4 0.0000 0.0000 0.0000 0.0000 0.0000 + 5 -1.1681 0.9499 0.0000 2.2667 0.8839 + 6 0.9499 1.1681 0.0000 2.2667 0.8839 + 7 0.0000 0.0000 0.0000 0.0000 0.0000 + 8 0.0000 0.0000 0.0000 0.0000 0.0000 + 9 0.0000 0.0000 0.9503 0.9030 0.4156 + 10 0.0000 0.0000 0.0000 0.0000 0.0000 + Ground to excited state transition velocity dipole moments (Au): + state X Y Z Dip. S. Osc. + 1 0.0000 0.0000 -0.1229 0.0151 0.0520 + 2 0.0000 0.0000 0.0000 0.0000 0.0000 + 3 0.0000 0.0000 0.1789 0.0320 0.0483 + 4 0.0000 0.0000 0.0000 0.0000 0.0000 + 5 0.4486 -0.3648 0.0000 0.3344 0.3811 + 6 -0.3648 -0.4486 0.0000 0.3344 0.3811 + 7 0.0000 0.0000 0.0000 0.0000 0.0000 + 8 0.0000 0.0000 0.0000 0.0000 0.0000 + 9 0.0000 0.0000 -0.4779 0.2283 0.2205 + 10 0.0000 0.0000 0.0000 0.0000 0.0000 + Ground to excited state transition magnetic dipole moments (Au): + state X Y Z + 1 0.0000 0.0000 0.0000 + 2 0.0000 0.0000 0.0000 + 3 0.0000 0.0000 0.0000 + 4 0.0000 0.0000 0.0000 + 5 1.1204 1.3777 0.0000 + 6 1.3777 -1.1204 0.0000 + 7 -1.5594 -0.5788 0.0000 + 8 -0.5788 1.5594 0.0000 + 9 0.0000 0.0000 0.0000 + 10 0.0000 0.0000 0.0000 + Ground to excited state transition velocity quadrupole moments (Au): + state XX YY ZZ XY XZ YZ + 1 0.0000 0.0000 -0.7545 0.0000 0.0000 0.0000 + 2 -0.7309 -0.7309 0.2316 0.0000 0.0000 0.0000 + 3 0.0000 0.0000 1.0986 0.0000 0.0000 0.0000 + 4 0.2617 0.2617 3.3794 0.0000 0.0000 0.0000 + 5 0.0000 0.0000 0.0000 0.0000 1.3777 -1.1204 + 6 0.0000 0.0000 0.0000 0.0000 -1.1204 -1.3777 + 7 0.0000 0.0000 0.0000 0.0000 -0.6405 1.7255 + 8 0.0000 0.0000 0.0000 0.0000 1.7255 0.6405 + 9 0.0000 0.0000 -2.9348 0.0000 0.0000 0.0000 + 10 0.0664 0.0664 0.3804 0.0000 0.0000 0.0000 + <0|del|b> * + <0|del|b> * + Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss) + state XX YY ZZ R(velocity) E-M Angle + 1 0.0000 0.0000 0.0000 0.0000 90.00 + 2 0.0000 0.0000 0.0000 0.0000 90.00 + 3 0.0000 0.0000 0.0000 0.0000 90.00 + 4 0.0000 0.0000 0.0000 0.0000 90.00 + 5 0.0000 0.0000 0.0000 0.0000 90.00 + 6 0.0000 0.0000 0.0000 0.0000 90.00 + 7 0.0000 0.0000 0.0000 0.0000 90.00 + 8 0.0000 0.0000 0.0000 0.0000 90.00 + 9 0.0000 0.0000 0.0000 0.0000 90.00 + 10 0.0000 0.0000 0.0000 0.0000 90.00 + 1/2[<0|r|b>* + (<0|rxdel|b>*)*] + Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss) + state XX YY ZZ R(length) + 1 0.0000 0.0000 0.0000 0.0000 + 2 0.0000 0.0000 0.0000 0.0000 + 3 0.0000 0.0000 0.0000 0.0000 + 4 0.0000 0.0000 0.0000 0.0000 + 5 925.4493 -925.4479 0.0000 0.0005 + 6 -925.4479 925.4493 0.0000 0.0005 + 7 0.0000 0.0000 0.0000 0.0000 + 8 0.0000 0.0000 0.0000 0.0000 + 9 0.0000 0.0000 0.0000 0.0000 + 10 0.0000 0.0000 0.0000 0.0000 + 1/2[<0|del|b>* + (<0|r|b>*)*] (Au) + state X Y Z Dip. S. Osc.(frdel) + 1 0.0000 0.0000 -0.5305 0.5305 0.3537 + 2 0.0000 0.0000 0.0000 0.0000 0.0000 + 3 0.0000 0.0000 0.0408 -0.0408 -0.0272 + 4 0.0000 0.0000 0.0000 0.0000 0.0000 + 5 -0.5241 -0.3466 0.0000 0.8706 0.5804 + 6 -0.3466 -0.5241 0.0000 0.8706 0.5804 + 7 0.0000 0.0000 0.0000 0.0000 0.0000 + 8 0.0000 0.0000 0.0000 0.0000 0.0000 + 9 0.0000 0.0000 -0.4541 0.4541 0.3027 + 10 0.0000 0.0000 0.0000 0.0000 0.0000 + + Excitation energies and oscillator strengths: + + Excited state symmetry could not be determined. + Excited State 1: Singlet-?Sym 5.2609 eV 235.67 nm f=2.4031 =0.000 + 1 -> 2 0.69486 + 1 -> 4 -0.12578 + + Excited state symmetry could not be determined. + Excited State 2: Singlet-?Sym 11.0453 eV 112.25 nm f=0.0000 =0.000 + 1 -> 3 0.70454 + + Excited state symmetry could not be determined. + Excited State 3: Singlet-?Sym 12.0241 eV 103.11 nm f=0.0153 =0.000 + 1 -> 2 0.12458 + 1 -> 4 0.69525 + + Excited state symmetry could not be determined. + Excited State 4: Singlet-?Sym 14.7401 eV 84.11 nm f=0.0000 =0.000 + 1 -> 5 0.70456 + + Excited state symmetry could not be determined. + Excited State 5: Singlet-?Sym 15.9164 eV 77.90 nm f=0.8839 =0.000 + 1 -> 6 0.69334 + 1 -> 7 -0.13868 + + Excited state symmetry could not be determined. + Excited State 6: Singlet-?Sym 15.9164 eV 77.90 nm f=0.8839 =0.000 + 1 -> 6 0.13868 + 1 -> 7 0.69334 + + Excited state symmetry could not be determined. + Excited State 7: Singlet-?Sym 16.3326 eV 75.91 nm f=0.0000 =0.000 + 1 -> 8 0.64461 + 1 -> 9 0.29056 + + Excited state symmetry could not be determined. + Excited State 8: Singlet-?Sym 16.3326 eV 75.91 nm f=0.0000 =0.000 + 1 -> 8 -0.29056 + 1 -> 9 0.64461 + + Excited state symmetry could not be determined. + Excited State 9: Singlet-?Sym 18.7853 eV 66.00 nm f=0.4156 =0.000 + 1 -> 10 0.70554 + + Excited state symmetry could not be determined. + Excited State 10: Singlet-?Sym 33.0203 eV 37.55 nm f=0.0000 =0.000 + 1 -> 11 0.70700 + This state for optimization and/or second-order correction. + Total Energy, E(CIS) = 0.393836371135 + Copying the excited state density for this state as the 1-particle RhoCI density. + SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 10 LETran= 190. + Leave Link 914 at Fri Dec 4 13:13:08 2020, MaxMem= 33554432 cpu: 0.6 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) + Windowed orbitals will be sorted by symmetry type. + Range of M.O.s used for correlation: 1 70 + NBasis= 70 NAE= 1 NBE= 1 NFC= 0 NFV= 0 + NROrb= 70 NOA= 1 NOB= 1 NVA= 69 NVB= 69 + + **** Warning!!: The largest alpha MO coefficient is 0.12389605D+02 + + Leave Link 801 at Fri Dec 4 13:13:08 2020, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe) + Closed-shell transformation, MDV= 33554432 ITran=4 ISComp=1. + Semi-Direct transformation. + ModeAB= 2 MOrb= 1 LenV= 33276615 + LASXX= 166635 LTotXX= 166635 LenRXX= 166635 + LTotAB= 173881 MaxLAS= 173950 LenRXY= 173950 + NonZer= 333270 LenScr= 917504 LnRSAI= 0 + LnScr1= 0 LExtra= 0 Total= 1258089 + MaxDsk= -1 SrtSym= F ITran= 4 + DoSDTr: NPSUse= 1 + JobTyp=0 Pass 1: I= 1 to 1. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Complete sort for second half transformation. + Second half transformation complete. + Spin components of T(2) and E(2): + alpha-alpha T2 = 0.0000000000D+00 E2= 0.0000000000D+00 + alpha-beta T2 = 0.2448133775D+00 E2= -0.1098673089D+00 + beta-beta T2 = 0.0000000000D+00 E2= 0.0000000000D+00 + ANorm= 0.1115712050D+01 + E2 = -0.1098673089D+00 EUMP2 = -0.92950531589838D+00 + Leave Link 804 at Fri Dec 4 13:13:09 2020, MaxMem= 33554432 cpu: 0.3 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe) + CIDS: MDV= 33554432. + IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0 + Using DD3R+UMP44R for 1st iteration, S=T. + Using DD4RQ for 2nd and later iterations. + Keep R2 and R3 ints in memory in canonical form, NReq=8119048. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 2485 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Coupled Cluster theory with single and double substitutions + =========================================================== + Iterations= 50 Convergence= 0.100D-07 + Iteration Nr. 1 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + MP4(R+Q)= 0.26896987D-01 + Maximum subspace dimension= 5 + Norm of the A-vectors is 2.5808416D-01 conv= 1.00D-06. + RLE energy= -0.1594308892 + E3= -0.61558343D-01 EUMP3= -0.99106365902D+00 + E4(DQ)= -0.30709880D-01 UMP4(DQ)= -0.10217735393D+01 + E4(SDQ)= -0.42312284D-01 UMP4(SDQ)= -0.10333759426D+01 + VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: + DE(Corr)= -0.14402604 E(Corr)= -0.96366404376 + NORM(A)= 0.13105127D+01 + Iteration Nr. 2 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Norm of the A-vectors is 9.9903978D-02 conv= 1.00D-06. + RLE energy= -0.1977392625 + DE(Corr)= -0.18055950 E(CORR)= -1.0001975078 Delta=-3.65D-02 + NORM(A)= 0.14515708D+01 + Iteration Nr. 3 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Norm of the A-vectors is 9.8880613D-02 conv= 1.00D-06. + RLE energy= -0.1679893446 + DE(Corr)= -0.17982793 E(CORR)= -0.99946593672 Delta= 7.32D-04 + NORM(A)= 0.13308993D+01 + Iteration Nr. 4 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Norm of the A-vectors is 6.1992934D-02 conv= 1.00D-06. + RLE energy= -0.1850586454 + DE(Corr)= -0.17938256 E(CORR)= -0.99902057063 Delta= 4.45D-04 + NORM(A)= 0.13993173D+01 + Iteration Nr. 5 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Norm of the A-vectors is 2.2202720D-02 conv= 1.00D-06. + RLE energy= -0.1805366064 + DE(Corr)= -0.18122914 E(CORR)= -1.0008671454 Delta=-1.85D-03 + NORM(A)= 0.13801258D+01 + Iteration Nr. 6 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Norm of the A-vectors is 1.4484841D-03 conv= 1.00D-06. + RLE energy= -0.1808317226 + DE(Corr)= -0.18077279 E(CORR)= -1.0004107980 Delta= 4.56D-04 + NORM(A)= 0.13813957D+01 + Iteration Nr. 7 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Norm of the A-vectors is 3.2321952D-05 conv= 1.00D-06. + RLE energy= -0.1808167364 + DE(Corr)= -0.18082829 E(CORR)= -1.0004662967 Delta=-5.55D-05 + NORM(A)= 0.13813365D+01 + Iteration Nr. 8 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Norm of the A-vectors is 6.9029700D-05 conv= 1.00D-06. + RLE energy= -0.1808326764 + DE(Corr)= -0.18082915 E(CORR)= -1.0004671617 Delta=-8.65D-07 + NORM(A)= 0.13814011D+01 + Iteration Nr. 9 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Norm of the A-vectors is 1.4446711D-05 conv= 1.00D-06. + RLE energy= -0.1808294055 + DE(Corr)= -0.18082998 E(CORR)= -1.0004679912 Delta=-8.29D-07 + NORM(A)= 0.13813881D+01 + Iteration Nr. 10 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Norm of the A-vectors is 2.6943382D-06 conv= 1.00D-06. + RLE energy= -0.1808299165 + DE(Corr)= -0.18082989 E(CORR)= -1.0004678973 Delta= 9.39D-08 + NORM(A)= 0.13813902D+01 + Iteration Nr. 11 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Norm of the A-vectors is 4.3911675D-08 conv= 1.00D-06. + RLE energy= -0.1808299343 + DE(Corr)= -0.18082992 E(CORR)= -1.0004679255 Delta=-2.82D-08 + NORM(A)= 0.13813902D+01 + Iteration Nr. 12 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Norm of the A-vectors is 1.0905042D-07 conv= 1.00D-06. + RLE energy= -0.1808299170 + DE(Corr)= -0.18082992 E(CORR)= -1.0004679228 Delta= 2.68D-09 + NORM(A)= 0.13813902D+01 + CI/CC converged in 12 iterations to DelEn= 2.68D-09 Conv= 1.00D-08 ErrA1= 1.09D-07 Conv= 1.00D-06 + Dominant configurations: + *********************** + Spin Case I J A B Value + AA 1 3 0.161370D+00 + ABAB 1 1 2 2 -0.896944D+00 + ABAB 1 1 2 4 -0.146904D+00 + ABAB 1 1 4 2 -0.146904D+00 + Largest amplitude= 8.97D-01 + + Z-AMPLITUDE ITERATIONS + + + ====================================== + + EOM-CCSD + + ====================================== + + Processing Closed Shell Singlets + + ***************************************************** + Starting Irrep 1 + Dimension of the space: + Singles AA= 69, Singles BB= 69, Doubles AA= 0, + Doubles AB= 4761, Doubles BB= 0, Total= 4830 + EnOnly = T DoTwo = F, DoSame = F, DoRgt = T, DoLft = F, DoTrip = F, + MSek = 10, InMSek = 10, MConv = 10, MaxMI = 200, Conv = 1.00D-05 + + Right Eigenvector. + + Vector Nr. 1 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 2 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 3 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 4 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 5 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 6 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 7 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 8 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 9 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 10 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 10, NOld= 0, NNew= 10 + Right eigenvalues (eV) at iteration 1 + Root 1 = 10.357489489479 + Root 2 = 15.615236003112 + Root 3 = 17.095846216388 + Root 4 = 19.416523730625 + Root 5 = 20.645921792981 + Root 6 = 20.645921792981 + Root 7 = 21.089730488928 + Root 8 = 21.089730488928 + Root 9 = 23.602171679673 + Root 10 = 37.977692138193 + Right complex eigenvalues found among the MSek states: 2 + Norms of the Right Residuals + Root I= 1 Norm= 4.15D-01 Max= 7.89D-02 + Root I= 2 Norm= 4.71D-01 Max= 1.93D-01 + Root I= 3 Norm= 4.83D-01 Max= 1.35D-01 + Root I= 4 Norm= 3.35D-01 Max= 1.49D-01 + Root I= 5 Norm= 3.81D-01 Max= 1.81D-01 + Root I= 6 Norm= 3.81D-01 Max= 1.74D-01 + Root I= 7 Norm= 3.72D-01 Max= 1.77D-01 + Root I= 8 Norm= 3.72D-01 Max= 1.77D-01 + Root I= 9 Norm= 4.05D-01 Max= 1.55D-01 + Root I= 10 Norm= 5.72D-01 Max= 2.04D-01 + Root I= 11 Norm= 8.86D-01 Max= 7.79D-01 + Root I= 12 Norm= 8.86D-01 Max= 7.80D-01 + New vectors created: 12 + + Right Eigenvector. + + Vector Nr. 11 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 12 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 13 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 14 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 15 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 16 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 17 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 18 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 19 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 20 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 21 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 22 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 22, NOld= 10, NNew= 12 + Right eigenvalues (eV) at iteration 2 + Root 1 = 8.930186299111 + Root 2 = 11.934346077508 + Root 3 = 13.241842824148 + Root 4 = 13.763260058525 + Root 5 = 16.590892484994 + Root 6 = 16.590892484994 + Root 7 = 16.647390239503 + Root 8 = 16.647390239503 + Root 9 = 16.721664196444 + Root 10 = 17.192810782665 + Right complex eigenvalues found among the MSek states: 2 + Norms of the Right Residuals + Root I= 1 Norm= 1.53D-01 Max= 4.46D-02 + Root I= 2 Norm= 3.67D-01 Max= 1.18D-01 + Root I= 3 Norm= 1.71D-01 Max= 6.70D-02 + Root I= 4 Norm= 2.87D-01 Max= 9.47D-02 + Root I= 5 Norm= 1.95D-01 Max= 4.26D-02 + Root I= 6 Norm= 1.96D-01 Max= 4.55D-02 + Root I= 7 Norm= 1.01D-01 Max= 4.65D-02 + Root I= 8 Norm= 1.01D-01 Max= 3.72D-02 + Root I= 9 Norm= 2.07D-01 Max= 4.63D-02 + Root I= 10 Norm= 2.41D-01 Max= 7.33D-02 + Root I= 11 Norm= 6.57D-01 Max= 3.18D-01 + Root I= 12 Norm= 6.57D-01 Max= 3.49D-01 + New vectors created: 12 + + Right Eigenvector. + + Vector Nr. 23 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 24 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 25 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 26 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 27 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 28 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 29 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 30 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 31 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 32 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 33 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 34 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 34, NOld= 22, NNew= 12 + Right eigenvalues (eV) at iteration 3 + Root 1 = 8.830646185246 + Root 2 = 9.542896340892 + Root 3 = 12.994862429910 + Root 4 = 13.143349931527 + Root 5 = 16.195223699362 + Root 6 = 16.261265673750 + Root 7 = 16.261265673750 + Root 8 = 16.423264370430 + Root 9 = 16.430217736577 + Root 10 = 16.430217736577 + Right complex eigenvalues found among the MSek states: 2 + Norms of the Right Residuals + Root I= 1 Norm= 2.71D-02 Max= 6.24D-03 + Root I= 2 Norm= 2.29D-01 Max= 4.61D-02 + Root I= 3 Norm= 3.60D-02 Max= 7.74D-03 + Root I= 4 Norm= 6.25D-02 Max= 1.20D-02 + Root I= 5 Norm= 4.35D-02 Max= 7.54D-03 + Root I= 6 Norm= 4.08D-02 Max= 8.83D-03 + Root I= 7 Norm= 4.07D-02 Max= 8.82D-03 + Root I= 8 Norm= 8.85D-02 Max= 1.33D-02 + Root I= 9 Norm= 2.51D-02 Max= 7.62D-03 + Root I= 10 Norm= 2.51D-02 Max= 7.92D-03 + Root I= 11 Norm= 6.50D-01 Max= 3.98D-01 + Root I= 12 Norm= 6.50D-01 Max= 3.75D-01 + New vectors created: 12 + + Right Eigenvector. + + Vector Nr. 35 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 36 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 37 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 38 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 39 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 40 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 41 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 42 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 43 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 44 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 45 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 46 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 46, NOld= 34, NNew= 12 + Right eigenvalues (eV) at iteration 4 + Root 1 = 8.830441536756 + Root 2 = 8.878210539766 + Root 3 = 12.986600750371 + Root 4 = 13.071819176354 + Root 5 = 16.171073749285 + Root 6 = 16.237501594285 + Root 7 = 16.237501594285 + Root 8 = 16.348910651927 + Root 9 = 16.409347805863 + Root 10 = 16.409347805863 + Right complex eigenvalues found among the MSek states: 2 + Norms of the Right Residuals + Root I= 1 Norm= 3.72D-03 Max= 9.61D-04 + Root I= 2 Norm= 3.33D-02 Max= 6.14D-03 + Root I= 3 Norm= 4.89D-03 Max= 1.29D-03 + Root I= 4 Norm= 1.59D-02 Max= 3.76D-03 + Root I= 5 Norm= 8.20D-03 Max= 1.74D-03 + Root I= 6 Norm= 1.22D-02 Max= 2.94D-03 + Root I= 7 Norm= 1.23D-02 Max= 3.00D-03 + Root I= 8 Norm= 1.93D-02 Max= 3.99D-03 + Root I= 9 Norm= 5.70D-03 Max= 1.30D-03 + Root I= 10 Norm= 5.70D-03 Max= 1.43D-03 + Root I= 11 Norm= 6.50D-01 Max= 3.73D-01 + Root I= 12 Norm= 6.50D-01 Max= 2.86D-01 + New vectors created: 12 + + Right Eigenvector. + + Vector Nr. 47 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 48 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 49 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 50 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 51 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 52 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 53 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 54 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 55 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 56 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 57 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 58 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 58, NOld= 46, NNew= 12 + Right eigenvalues (eV) at iteration 5 + Root 1 = 8.830576967646 + Root 2 = 8.864770114178 + Root 3 = 12.984880467387 + Root 4 = 13.057297177287 + Root 5 = 16.164909247985 + Root 6 = 16.224843408733 + Root 7 = 16.224843408733 + Root 8 = 16.331763049561 + Root 9 = 16.406969708274 + Root 10 = 16.406969708274 + Right complex eigenvalues found among the MSek states: 2 + Norms of the Right Residuals + Root I= 1 Norm= 5.49D-04 Max= 7.71D-05 + Root I= 2 Norm= 3.07D-03 Max= 6.48D-04 + Root I= 3 Norm= 7.15D-04 Max= 1.26D-04 + Root I= 4 Norm= 3.51D-03 Max= 8.36D-04 + Root I= 5 Norm= 2.03D-03 Max= 3.00D-04 + Root I= 6 Norm= 3.29D-03 Max= 7.05D-04 + Root I= 7 Norm= 3.24D-03 Max= 5.18D-04 + Root I= 8 Norm= 5.59D-03 Max= 8.71D-04 + Root I= 9 Norm= 9.21D-04 Max= 1.93D-04 + Root I= 10 Norm= 9.21D-04 Max= 1.94D-04 + Root I= 11 Norm= 6.23D-01 Max= 3.25D-01 + Root I= 12 Norm= 6.23D-01 Max= 3.18D-01 + New vectors created: 12 + + Right Eigenvector. + + Vector Nr. 59 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 60 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 61 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 62 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 63 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 64 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 65 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 66 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 67 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 68 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 69 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 70 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 70, NOld= 58, NNew= 12 + Right eigenvalues (eV) at iteration 6 + Root 1 = 8.830568826345 + Root 2 = 8.863938652350 + Root 3 = 12.984606851997 + Root 4 = 13.055539167805 + Root 5 = 16.164275532641 + Root 6 = 16.224389509200 + Root 7 = 16.224389509200 + Root 8 = 16.327957747264 + Root 9 = 16.406898219762 + Root 10 = 16.406898219762 + Right complex eigenvalues found among the MSek states: 2 + Norms of the Right Residuals + Root I= 1 Norm= 5.56D-05 Max= 8.96D-06 + Root I= 2 Norm= 3.98D-04 Max= 1.00D-04 + Root I= 3 Norm= 1.02D-04 Max= 1.62D-05 + Root I= 4 Norm= 5.93D-04 Max= 8.89D-05 + Root I= 5 Norm= 3.27D-04 Max= 5.34D-05 + Root I= 6 Norm= 2.86D-04 Max= 5.16D-05 + Root I= 7 Norm= 2.97D-04 Max= 5.21D-05 + Root I= 8 Norm= 1.19D-03 Max= 1.94D-04 + Root I= 9 Norm= 1.12D-04 Max= 2.29D-05 + Root I= 10 Norm= 1.12D-04 Max= 2.18D-05 + Root I= 11 Norm= 7.35D-01 Max= 4.10D-01 + Root I= 12 Norm= 7.35D-01 Max= 4.21D-01 + New vectors created: 12 + + Right Eigenvector. + + Vector Nr. 71 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 72 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 73 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 74 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 75 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 76 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 77 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 78 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 79 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 80 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 81 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 82 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 82, NOld= 70, NNew= 12 + Right eigenvalues (eV) at iteration 7 + Root 1 = 8.830568103310 + Root 2 = 8.863970376993 + Root 3 = 12.984581609211 + Root 4 = 13.055529941866 + Root 5 = 16.164244431548 + Root 6 = 16.224362187246 + Root 7 = 16.224362187270 + Root 8 = 16.327785440139 + Root 9 = 16.406942343283 + Root 10 = 16.406942343283 + Norms of the Right Residuals + Root I= 1 Norm= 5.74D-06 Max= 1.10D-06 + Root I= 2 Norm= 3.91D-05 Max= 1.33D-05 + Root I= 3 Norm= 1.05D-05 Max= 2.18D-06 + Root I= 4 Norm= 5.24D-05 Max= 1.08D-05 + Root I= 5 Norm= 3.73D-05 Max= 5.45D-06 + Root I= 6 Norm= 5.42D-05 Max= 8.51D-06 + Root I= 7 Norm= 5.44D-05 Max= 8.60D-06 + Root I= 8 Norm= 9.62D-05 Max= 2.18D-05 + Root I= 9 Norm= 1.59D-05 Max= 3.22D-06 + Root I= 10 Norm= 1.59D-05 Max= 3.16D-06 + New vectors created: 9 + + Right Eigenvector. + + Vector Nr. 83 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 84 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 85 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 86 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 87 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 88 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 89 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 90 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 91 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 91, NOld= 82, NNew= 9 + Right eigenvalues (eV) at iteration 8 + Root 1 = 8.830568086515 + Root 2 = 8.863970987247 + Root 3 = 12.984582016915 + Root 4 = 13.055539240749 + Root 5 = 16.164236593528 + Root 6 = 16.224354312032 + Root 7 = 16.224354312583 + Root 8 = 16.327794766446 + Root 9 = 16.406940410230 + Root 10 = 16.406940410230 + Norms of the Right Residuals + Root I= 1 Norm= 2.95D-06 Max= 5.70D-07 + Root I= 2 Norm= 5.24D-06 Max= 1.19D-06 + Root I= 3 Norm= 1.29D-06 Max= 2.91D-07 + Root I= 4 Norm= 5.99D-06 Max= 9.89D-07 + Root I= 5 Norm= 4.56D-06 Max= 9.25D-07 + Root I= 6 Norm= 5.67D-06 Max= 1.15D-06 + Root I= 7 Norm= 5.67D-06 Max= 9.33D-07 + Root I= 8 Norm= 1.42D-05 Max= 2.35D-06 + Root I= 9 Norm= 2.37D-06 Max= 4.46D-07 + Root I= 10 Norm= 2.37D-06 Max= 4.25D-07 + New vectors created: 7 + + Right Eigenvector. + + Vector Nr. 92 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 93 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 94 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 95 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 96 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 97 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 98 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 98, NOld= 91, NNew= 7 + Right eigenvalues (eV) at iteration 9 + Root 1 = 8.830568088295 + Root 2 = 8.863970982486 + Root 3 = 12.984582040911 + Root 4 = 13.055539492401 + Root 5 = 16.164236194886 + Root 6 = 16.224352930419 + Root 7 = 16.224352930419 + Root 8 = 16.327792893336 + Root 9 = 16.406940130325 + Root 10 = 16.406940131095 + Norms of the Right Residuals + Root I= 1 Norm= 2.95D-06 Max= 5.93D-07 + Root I= 2 Norm= 5.29D-06 Max= 1.22D-06 + Root I= 3 Norm= 1.28D-06 Max= 2.71D-07 + Root I= 4 Norm= 5.46D-07 Max= 7.85D-08 + Root I= 5 Norm= 4.26D-07 Max= 8.62D-08 + Root I= 6 Norm= 1.43D-06 Max= 2.23D-07 + Root I= 7 Norm= 1.41D-06 Max= 2.06D-07 + Root I= 8 Norm= 1.48D-06 Max= 2.35D-07 + Root I= 9 Norm= 3.86D-07 Max= 7.15D-08 + Root I= 10 Norm= 4.01D-07 Max= 8.12D-08 + New vectors created: 4 + + Right Eigenvector. + + Vector Nr. 99 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 100 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 101 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 102 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 102, NOld= 98, NNew= 4 + Right eigenvalues (eV) at iteration 10 + Root 1 = 8.830568088295 + Root 2 = 8.863970982486 + Root 3 = 12.984582040911 + Root 4 = 13.055539492401 + Root 5 = 16.164236194886 + Root 6 = 16.224352929620 + Root 7 = 16.224352931270 + Root 8 = 16.327792893336 + Root 9 = 16.406940141689 + Root 10 = 16.406940143225 + Norms of the Right Residuals + Root I= 1 Norm= 2.95D-06 Max= 5.93D-07 + Root I= 2 Norm= 5.29D-06 Max= 1.22D-06 + Root I= 3 Norm= 1.28D-06 Max= 2.71D-07 + Root I= 4 Norm= 5.46D-07 Max= 7.85D-08 + Root I= 5 Norm= 4.26D-07 Max= 8.62D-08 + Root I= 6 Norm= 2.36D-07 Max= 3.84D-08 + Root I= 7 Norm= 2.46D-07 Max= 3.89D-08 + Root I= 8 Norm= 1.48D-06 Max= 2.35D-07 + Root I= 9 Norm= 1.67D-07 Max= 3.09D-08 + Root I= 10 Norm= 1.81D-07 Max= 2.69D-08 + New vectors created: 4 + + Right Eigenvector. + + Vector Nr. 103 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 104 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 105 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 106 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 106, NOld= 102, NNew= 4 + Right eigenvalues (eV) at iteration 11 + Root 1 = 8.830568088295 + Root 2 = 8.863970982486 + Root 3 = 12.984582040911 + Root 4 = 13.055539492401 + Root 5 = 16.164236194886 + Root 6 = 16.224352942185 + Root 7 = 16.224352943269 + Root 8 = 16.327792893336 + Root 9 = 16.406940134413 + Root 10 = 16.406940137476 + Norms of the Right Residuals + Root I= 1 Norm= 2.95D-06 Max= 5.93D-07 + Root I= 2 Norm= 5.29D-06 Max= 1.22D-06 + Root I= 3 Norm= 1.28D-06 Max= 2.71D-07 + Root I= 4 Norm= 5.46D-07 Max= 7.85D-08 + Root I= 5 Norm= 4.26D-07 Max= 8.62D-08 + Root I= 6 Norm= 1.71D-07 Max= 2.57D-08 + Root I= 7 Norm= 1.40D-07 Max= 2.37D-08 + Root I= 8 Norm= 1.48D-06 Max= 2.35D-07 + Root I= 9 Norm= 1.65D-07 Max= 2.93D-08 + Root I= 10 Norm= 1.80D-07 Max= 3.17D-08 + New vectors created: 3 + + Right Eigenvector. + + Vector Nr. 107 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 108 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 109 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 109, NOld= 106, NNew= 3 + Right eigenvalues (eV) at iteration 12 + Root 1 = 8.830568088295 + Root 2 = 8.863970982486 + Root 3 = 12.984582040910 + Root 4 = 13.055539492401 + Root 5 = 16.164236194887 + Root 6 = 16.224352945448 + Root 7 = 16.224352948074 + Root 8 = 16.327792893336 + Root 9 = 16.406940134565 + Root 10 = 16.406940136318 + Norms of the Right Residuals + Root I= 1 Norm= 2.95D-06 Max= 5.93D-07 + Root I= 2 Norm= 5.29D-06 Max= 1.22D-06 + Root I= 3 Norm= 1.28D-06 Max= 2.71D-07 + Root I= 4 Norm= 5.46D-07 Max= 7.85D-08 + Root I= 5 Norm= 4.26D-07 Max= 8.62D-08 + Root I= 6 Norm= 1.52D-07 Max= 2.71D-08 + Root I= 7 Norm= 1.32D-07 Max= 2.01D-08 + Root I= 8 Norm= 1.48D-06 Max= 2.35D-07 + Root I= 9 Norm= 1.83D-07 Max= 2.96D-08 + Root I= 10 Norm= 1.91D-07 Max= 3.47D-08 + New vectors created: 3 + + Right Eigenvector. + + Vector Nr. 110 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 111 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 112 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 112, NOld= 109, NNew= 3 + Right eigenvalues (eV) at iteration 13 + Root 1 = 8.830568088295 + Root 2 = 8.863970982486 + Root 3 = 12.984582040910 + Root 4 = 13.055539492401 + Root 5 = 16.164236194886 + Root 6 = 16.224352947267 + Root 7 = 16.224352948001 + Root 8 = 16.327792893336 + Root 9 = 16.406940133918 + Root 10 = 16.406940136682 + Norms of the Right Residuals + Root I= 1 Norm= 2.95D-06 Max= 5.93D-07 + Root I= 2 Norm= 5.29D-06 Max= 1.22D-06 + Root I= 3 Norm= 1.28D-06 Max= 2.71D-07 + Root I= 4 Norm= 5.46D-07 Max= 7.85D-08 + Root I= 5 Norm= 4.26D-07 Max= 8.62D-08 + Root I= 6 Norm= 1.73D-07 Max= 3.04D-08 + Root I= 7 Norm= 1.78D-07 Max= 3.20D-08 + Root I= 8 Norm= 1.48D-06 Max= 2.35D-07 + Root I= 9 Norm= 1.39D-07 Max= 2.82D-08 + Root I= 10 Norm= 1.45D-07 Max= 2.60D-08 + New vectors created: 2 + + Right Eigenvector. + + Vector Nr. 113 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 114 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 114, NOld= 112, NNew= 2 + Right eigenvalues (eV) at iteration 14 + Root 1 = 8.830568088295 + Root 2 = 8.863970982486 + Root 3 = 12.984582040910 + Root 4 = 13.055539492401 + Root 5 = 16.164236194887 + Root 6 = 16.224352947714 + Root 7 = 16.224352947714 + Root 8 = 16.327792893336 + Root 9 = 16.406940133918 + Root 10 = 16.406940136681 + Norms of the Right Residuals + Root I= 1 Norm= 2.95D-06 Max= 5.93D-07 + Root I= 2 Norm= 5.29D-06 Max= 1.22D-06 + Root I= 3 Norm= 1.28D-06 Max= 2.71D-07 + Root I= 4 Norm= 5.46D-07 Max= 7.85D-08 + Root I= 5 Norm= 4.26D-07 Max= 8.62D-08 + Root I= 6 Norm= 1.29D-07 Max= 2.34D-08 + Root I= 7 Norm= 1.40D-07 Max= 1.87D-08 + Root I= 8 Norm= 1.48D-06 Max= 2.35D-07 + Root I= 9 Norm= 1.39D-07 Max= 2.82D-08 + Root I= 10 Norm= 1.45D-07 Max= 2.60D-08 + New vectors created: 1 + + Right Eigenvector. + + Vector Nr. 115 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 115, NOld= 114, NNew= 1 + Right eigenvalues (eV) at iteration 15 + Root 1 = 8.830568088295 + Root 2 = 8.863970982486 + Root 3 = 12.984582040911 + Root 4 = 13.055539492401 + Root 5 = 16.164236194886 + Root 6 = 16.224352947646 + Root 7 = 16.224352947646 + Root 8 = 16.327792893336 + Root 9 = 16.406940133912 + Root 10 = 16.406940136686 + Norms of the Right Residuals + Root I= 1 Norm= 2.95D-06 Max= 5.93D-07 + Root I= 2 Norm= 5.29D-06 Max= 1.22D-06 + Root I= 3 Norm= 1.28D-06 Max= 2.71D-07 + Root I= 4 Norm= 5.46D-07 Max= 7.85D-08 + Root I= 5 Norm= 4.26D-07 Max= 8.62D-08 + Root I= 6 Norm= 1.23D-07 Max= 1.91D-08 + Root I= 7 Norm= 1.26D-07 Max= 1.78D-08 + Root I= 8 Norm= 1.48D-06 Max= 2.35D-07 + Root I= 9 Norm= 1.39D-07 Max= 2.82D-08 + Root I= 10 Norm= 1.45D-07 Max= 2.60D-08 + New vectors created: 0 + Final Eigenvalues for Irrep 1: + Root Hartree eV nm + 1 0.324517420120 8.830568088295 140.403410406105 + 2 0.325744953948 8.863970982486 139.874315684215 + 3 0.477174630569 12.984582040911 95.485697692358 + 4 0.479782269044 13.055539492401 94.966728578447 + 5 0.594024775725 16.164236194886 76.702781404062 + 6 0.596234025834 16.224352947646 76.418571478369 + 7 0.596234025834 16.224352947646 76.418571478369 + 8 0.600035374057 16.327792893336 75.934444019439 + 9 0.602943981755 16.406940133912 75.568135514639 + 10 0.602943981857 16.406940136686 75.568135501860 + + ============================================== + + EOM-CCSD transition properties + + ============================================== + + Excitation energies and oscillator strengths: + + ---------------------------------------------- + Excited State 1: Singlet-A 8.8306 eV 140.40 nm f=? + Right Eigenvector + Alpha Singles Amplitudes + I SymI A SymA Value + 1 1 2 1 -0.639862 + Beta Singles Amplitudes + I SymI A SymA Value + 1 1 2 1 -0.639862 + Alpha-Beta Doubles Amplitudes + I SymI J SymJ A SymA B SymB Value + 1 1 1 1 2 1 3 1 0.271608 + 1 1 1 1 3 1 2 1 0.271608 + + ---------------------------------------------- + Excited State 2: Singlet-A 8.8640 eV 139.87 nm f=? + Right Eigenvector + Alpha Singles Amplitudes + I SymI A SymA Value + 1 1 3 1 0.223357 + Beta Singles Amplitudes + I SymI A SymA Value + 1 1 3 1 0.223357 + Alpha-Beta Doubles Amplitudes + I SymI J SymJ A SymA B SymB Value + 1 1 1 1 2 1 2 1 -0.935881 + + ---------------------------------------------- + Excited State 3: Singlet-A 12.9846 eV 95.49 nm f=? + Right Eigenvector + Alpha Singles Amplitudes + I SymI A SymA Value + 1 1 4 1 0.521163 + Beta Singles Amplitudes + I SymI A SymA Value + 1 1 4 1 0.521163 + Alpha-Beta Doubles Amplitudes + I SymI J SymJ A SymA B SymB Value + 1 1 1 1 2 1 3 1 -0.440118 + 1 1 1 1 2 1 5 1 0.123604 + 1 1 1 1 3 1 2 1 -0.440118 + 1 1 1 1 5 1 2 1 0.123604 + + ---------------------------------------------- + Excited State 4: Singlet-A 13.0555 eV 94.97 nm f=? + Right Eigenvector + Alpha Singles Amplitudes + I SymI A SymA Value + 1 1 3 1 0.468690 + 1 1 5 1 -0.102813 + Beta Singles Amplitudes + I SymI A SymA Value + 1 1 3 1 0.468690 + 1 1 5 1 -0.102813 + Alpha-Beta Doubles Amplitudes + I SymI J SymJ A SymA B SymB Value + 1 1 1 1 2 1 2 1 0.270760 + 1 1 1 1 2 1 4 1 -0.459436 + 1 1 1 1 4 1 2 1 -0.459436 + 1 1 1 1 4 1 4 1 -0.170227 + + ---------------------------------------------- + Excited State 5: Singlet-A 16.1642 eV 76.70 nm f=? + Right Eigenvector + Alpha Singles Amplitudes + I SymI A SymA Value + 1 1 2 1 -0.122376 + 1 1 4 1 -0.122127 + 1 1 10 1 0.366963 + Beta Singles Amplitudes + I SymI A SymA Value + 1 1 2 1 -0.122376 + 1 1 4 1 -0.122127 + 1 1 10 1 0.366963 + Alpha-Beta Doubles Amplitudes + I SymI J SymJ A SymA B SymB Value + 1 1 1 1 2 1 3 1 -0.232995 + 1 1 1 1 2 1 5 1 -0.520398 + 1 1 1 1 3 1 2 1 -0.232995 + 1 1 1 1 5 1 2 1 -0.520398 + + ---------------------------------------------- + Excited State 6: Singlet-A 16.2244 eV 76.42 nm f=? + Right Eigenvector + Alpha Singles Amplitudes + I SymI A SymA Value + 1 1 8 1 -0.476895 + 1 1 9 1 -0.131126 + Beta Singles Amplitudes + I SymI A SymA Value + 1 1 8 1 -0.476895 + 1 1 9 1 -0.131126 + Alpha-Beta Doubles Amplitudes + I SymI J SymJ A SymA B SymB Value + 1 1 1 1 2 1 6 1 0.489117 + 1 1 1 1 6 1 2 1 0.489117 + + ---------------------------------------------- + Excited State 7: Singlet-A 16.2244 eV 76.42 nm f=? + Right Eigenvector + Alpha Singles Amplitudes + I SymI A SymA Value + 1 1 8 1 -0.213128 + 1 1 9 1 0.446317 + Beta Singles Amplitudes + I SymI A SymA Value + 1 1 8 1 -0.213128 + 1 1 9 1 0.446317 + Alpha-Beta Doubles Amplitudes + I SymI J SymJ A SymA B SymB Value + 1 1 1 1 2 1 6 1 0.173854 + 1 1 1 1 2 1 7 1 -0.465766 + 1 1 1 1 6 1 2 1 0.173854 + 1 1 1 1 7 1 2 1 -0.465766 + + ---------------------------------------------- + Excited State 8: Singlet-A 16.3278 eV 75.93 nm f=? + Right Eigenvector + Alpha Singles Amplitudes + I SymI A SymA Value + 1 1 3 1 0.206782 + 1 1 5 1 0.535708 + Beta Singles Amplitudes + I SymI A SymA Value + 1 1 3 1 0.206782 + 1 1 5 1 0.535708 + Alpha-Beta Doubles Amplitudes + I SymI J SymJ A SymA B SymB Value + 1 1 1 1 2 1 2 1 0.199475 + 1 1 1 1 2 1 4 1 0.166886 + 1 1 1 1 2 1 10 1 -0.339161 + 1 1 1 1 4 1 2 1 0.166886 + 1 1 1 1 10 1 2 1 -0.339161 + + ---------------------------------------------- + Excited State 9: Singlet-A 16.4069 eV 75.57 nm f=? + Right Eigenvector + Alpha Singles Amplitudes + I SymI A SymA Value + 1 1 6 1 -0.161178 + 1 1 7 1 0.497780 + Beta Singles Amplitudes + I SymI A SymA Value + 1 1 6 1 -0.161178 + 1 1 7 1 0.497780 + Alpha-Beta Doubles Amplitudes + I SymI J SymJ A SymA B SymB Value + 1 1 1 1 2 1 8 1 0.182470 + 1 1 1 1 2 1 9 1 -0.429904 + 1 1 1 1 8 1 2 1 0.182470 + 1 1 1 1 9 1 2 1 -0.429904 + + ---------------------------------------------- + Excited State 10: Singlet-A 16.4069 eV 75.57 nm f=? + Right Eigenvector + Alpha Singles Amplitudes + I SymI A SymA Value + 1 1 6 1 -0.417971 + 1 1 7 1 -0.314743 + Beta Singles Amplitudes + I SymI A SymA Value + 1 1 6 1 -0.417971 + 1 1 7 1 -0.314743 + Alpha-Beta Doubles Amplitudes + I SymI J SymJ A SymA B SymB Value + 1 1 1 1 2 1 8 1 0.346863 + 1 1 1 1 2 1 9 1 0.312728 + 1 1 1 1 8 1 2 1 0.346863 + 1 1 1 1 9 1 2 1 0.312728 + Total Energy, E(EOM-CCSD) = -0.397523940948 + SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=2 NState= 10 LETran= 350. + Discarding MO integrals. + Leave Link 913 at Fri Dec 4 13:14:22 2020, MaxMem= 33554432 cpu: 7.8 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l108.exe) + Variable Step Value + -------- ---- ----------- + 1 56 6.236096 + Leave Link 108 at Fri Dec 4 13:14:22 2020, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe) + --------------------------------------------------------------------------------------------------- + Z-MATRIX (ANGSTROMS AND DEGREES) + CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J + --------------------------------------------------------------------------------------------------- + 1 1 H + 2 2 H 1 3.300000( 1) + --------------------------------------------------------------------------------------------------- + Z-Matrix orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 0.000000 0.000000 3.300000 + --------------------------------------------------------------------- + Symmetry turned off by external request. + Stoichiometry H2 + Framework group D*H[C*(H.H)] + Deg. of freedom 1 + Full point group D*H NOp 8 + Rotational constants (GHZ): 0.0000000 92.0946006 92.0946006 + Leave Link 202 at Fri Dec 4 13:14:22 2020, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) + Standard basis: CC-pVQZ (6D, 10F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + 70 basis functions, 74 primitive gaussians, 70 cartesian basis functions + 1 alpha electrons 1 beta electrons + nuclear repulsion energy 0.1603567299 Hartrees. + IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 + IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 + NAtoms= 2 NActive= 2 NUniq= 2 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 1 integral format. + Two-electron integral symmetry is turned off. + Leave Link 301 at Fri Dec 4 13:14:22 2020, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + NBasis= 70 RedAO= T EigKep= 1.78D-03 NBF= 70 + NBsUse= 70 1.00D-06 EigRej= -1.00D+00 NBFU= 70 + Leave Link 302 at Fri Dec 4 13:14:22 2020, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l308.exe) + Leave Link 308 at Fri Dec 4 13:14:22 2020, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Fri Dec 4 13:14:22 2020, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) + Initial guess from the checkpoint file: "./Gau-33080.chk" + B after Tr= 0.000000 0.000000 0.047243 + Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. + Guess basis will be translated and rotated to current coordinates. + JPrj=2 DoOrth=T DoCkMO=T. + Generating alternative initial guess. + ExpMin= 8.99D-02 ExpMax= 8.26D+01 ExpMxC= 8.26D+01 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 + Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Harris En=-0.942861755347507 + Leave Link 401 at Fri Dec 4 13:14:22 2020, MaxMem= 33554432 cpu: 0.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe) + Closed shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + Two-electron integral symmetry not used. + Keep R1 ints in memory in canonical form, NReq=5071438. + IVT= 34094 IEndB= 34094 NGot= 33554432 MDV= 30431484 + LenX= 30431484 LenY= 30426143 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 2485 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + + Cycle 1 Pass 1 IDiag 1: + E=-0.817159051300774 + DIIS: error= 2.27D-04 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin=-0.817159051300774 IErMin= 1 ErrMin= 2.27D-04 + ErrMax= 2.27D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.87D-07 BMatP= 5.87D-07 + IDIUse=3 WtCom= 9.98D-01 WtEn= 2.27D-03 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 1.211 Goal= None Shift= 0.000 + RMSDP=3.95D-05 MaxDP=8.61D-04 OVMax= 1.01D-03 + + Cycle 2 Pass 1 IDiag 1: + E=-0.817160722051911 Delta-E= -0.000001670751 Rises=F Damp=F + DIIS: error= 3.19D-05 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin=-0.817160722051911 IErMin= 2 ErrMin= 3.19D-05 + ErrMax= 3.19D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.09D-08 BMatP= 5.87D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.184D+00 0.118D+01 + Coeff: -0.184D+00 0.118D+01 + Gap= 0.184 Goal= None Shift= 0.000 + RMSDP=1.12D-05 MaxDP=2.41D-04 DE=-1.67D-06 OVMax= 2.63D-04 + + Cycle 3 Pass 1 IDiag 1: + E=-0.817160802203093 Delta-E= -0.000000080151 Rises=F Damp=F + DIIS: error= 3.72D-06 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin=-0.817160802203093 IErMin= 3 ErrMin= 3.72D-06 + ErrMax= 3.72D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.22D-10 BMatP= 2.09D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.256D-01-0.215D+00 0.119D+01 + Coeff: 0.256D-01-0.215D+00 0.119D+01 + Gap= 0.184 Goal= None Shift= 0.000 + RMSDP=1.30D-06 MaxDP=2.66D-05 DE=-8.02D-08 OVMax= 2.61D-05 + + Cycle 4 Pass 1 IDiag 1: + E=-0.817160802918917 Delta-E= -0.000000000716 Rises=F Damp=F + DIIS: error= 1.75D-07 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin=-0.817160802918917 IErMin= 4 ErrMin= 1.75D-07 + ErrMax= 1.75D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.73D-13 BMatP= 2.22D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.308D-02 0.276D-01-0.174D+00 0.115D+01 + Coeff: -0.308D-02 0.276D-01-0.174D+00 0.115D+01 + Gap= 0.184 Goal= None Shift= 0.000 + RMSDP=5.98D-08 MaxDP=9.55D-07 DE=-7.16D-10 OVMax= 1.14D-06 + + Cycle 5 Pass 1 IDiag 1: + E=-0.817160802920654 Delta-E= -0.000000000002 Rises=F Damp=F + DIIS: error= 2.25D-08 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin=-0.817160802920654 IErMin= 5 ErrMin= 2.25D-08 + ErrMax= 2.25D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.22D-15 BMatP= 5.73D-13 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.441D-03-0.402D-02 0.257D-01-0.222D+00 0.120D+01 + Coeff: 0.441D-03-0.402D-02 0.257D-01-0.222D+00 0.120D+01 + Gap= 0.184 Goal= None Shift= 0.000 + RMSDP=6.28D-09 MaxDP=9.13D-08 DE=-1.74D-12 OVMax= 1.31D-07 + + SCF Done: E(RHF) = -0.817160802921 A.U. after 5 cycles + NFock= 5 Conv=0.63D-08 -V/T= 2.2194 + KE= 6.701136027830D-01 PE=-1.985460874755D+00 EE= 3.378297391757D-01 + Leave Link 502 at Fri Dec 4 13:14:24 2020, MaxMem= 33554432 cpu: 0.3 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) + Range of M.O.s used for correlation: 1 70 + NBasis= 70 NAE= 1 NBE= 1 NFC= 0 NFV= 0 + NROrb= 70 NOA= 1 NOB= 1 NVA= 69 NVB= 69 + + **** Warning!!: The largest alpha MO coefficient is 0.12386828D+02 + + Leave Link 801 at Fri Dec 4 13:14:25 2020, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l914.exe) + RHF ground state + Change in basis so generating new CIS guesses. + MDV= 33554432 DFT=F DoStab=F Mixed=F DoRPA=F DoScal=F NonHer=F + Keep R1, R2, and R3 ints in memory in canonical form, NReq=11207707. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 2485 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Making orbital integer symmetry assigments: + 40 initial guesses have been made. + Convergence on wavefunction: 0.001000000000000 + Davidson Disk Diagonalization: ConvIn= 1.00D-03 SkipCon=T Conv= 1.00D-03. + Max sub-space: 200 roots to seek: 40 dimension of matrix: 138 + Iteration 1 Dimension 40 NMult 0 NNew 40 + CISAX will form 40 AO SS matrices at one time. + NMat= 40 NSing= 40 JSym2X= 0. + Excitation Energies [eV] at current iteration: + Root 1 : 5.246977134126588 + Root 2 : 10.979554748371980 + Root 3 : 12.006366792699600 + Root 4 : 14.841595505828430 + Root 5 : 15.925077888136870 + Root 6 : 15.925077888136920 + Root 7 : 16.283037197259060 + Root 8 : 16.283037197259110 + Root 9 : 18.569906221437680 + Root 10 : 33.091000832690060 + Root 11 : 33.532329382506230 + Root 12 : 48.679529563168270 + Root 13 : 50.366540594922630 + Root 14 : 50.366540594922630 + Root 15 : 51.143847378586900 + Root 16 : 51.143847378587390 + Root 17 : 53.633955043639030 + Root 18 : 56.385906953232050 + Root 19 : 56.385906953232070 + Root 20 : 56.398834693942090 + Root 21 : 56.398834693942230 + Root 22 : 56.410756373579490 + Root 23 : 56.410756373579500 + Root 24 : 56.413057466556480 + Root 25 : 56.413057466556570 + Root 26 : 56.461313589835650 + Root 27 : 57.472133219908950 + Root 28 : 82.423991048365550 + Root 29 : 83.748838524891140 + Root 30 : 118.126755684416300 + Root 31 : 119.359306738785500 + Root 32 : 119.359306738790100 + Root 33 : 120.141847410043700 + Root 34 : 120.141847410049200 + Root 35 : 123.347536347246400 + Root 36 : 162.564723843613700 + Root 37 : 162.564723843613800 + Root 38 : 162.565483736701700 + Root 39 : 162.565483736701700 + Root 40 : 162.566693986342700 + Iteration 2 Dimension 61 NMult 40 NNew 21 + CISAX will form 21 AO SS matrices at one time. + NMat= 21 NSing= 21 JSym2X= 0. + Root 1 has converged. + Root 2 has converged. + Root 3 has converged. + Root 4 has converged. + New state 5 was old state 6 + Root 5 not converged, maximum delta is 0.428991479292582 + New state 6 was old state 5 + Root 6 not converged, maximum delta is 0.428991479292582 + Root 7 not converged, maximum delta is 0.503420555685525 + Root 8 not converged, maximum delta is 0.503420555685526 + Root 9 has converged. + Root 10 has converged. + Excitation Energies [eV] at current iteration: + Root 1 : 5.246942490099817 Change is -0.000034644026771 + Root 2 : 10.979507665966840 Change is -0.000047082405138 + Root 3 : 12.006314088576500 Change is -0.000052704123093 + Root 4 : 14.841588512808890 Change is -0.000006993019544 + Root 5 : 15.925071763570190 Change is -0.000006124566730 + Root 6 : 15.925071763570260 Change is -0.000006124566609 + Root 7 : 16.283029444666910 Change is -0.000007752592143 + Root 8 : 16.283029444667080 Change is -0.000007752592025 + Root 9 : 18.569892331348600 Change is -0.000013890089073 + Root 10 : 33.090884467421550 Change is -0.000116365268502 + Root 11 : 33.532205693642740 Change is -0.000123688863500 + Root 12 : 48.679467820969120 Change is -0.000061742199148 + Root 13 : 50.366476754367670 Change is -0.000063840554971 + Root 14 : 50.366476754367720 Change is -0.000063840554905 + Root 15 : 51.143783458719700 Change is -0.000063919867195 + Root 16 : 51.143783458719770 Change is -0.000063919867624 + Root 17 : 53.633871127936200 Change is -0.000083915702835 + Root 18 : 56.385781311232000 Change is -0.000125642000048 + Root 19 : 56.385781311232190 Change is -0.000125641999879 + Root 20 : 56.398701484444590 Change is -0.000133209497487 + Root 21 : 56.398701484444800 Change is -0.000133209497426 + Root 22 : 56.410619002632290 Change is -0.000137370947211 + Root 23 : 56.410619002632320 Change is -0.000137370947175 + Root 24 : 56.412921484647060 Change is -0.000135981909428 + Root 25 : 56.412921484647090 Change is -0.000135981909476 + Root 26 : 56.461190468890220 Change is -0.000123120945437 + Root 27 : 57.472009821381340 Change is -0.000123398527605 + Root 28 : 82.423330042459530 Change is -0.000661005906028 + Root 29 : 83.748180394296550 Change is -0.000658130594588 + Root 30 : 118.126324538276300 Change is -0.000431146140035 + Root 31 : 119.358871538486900 Change is -0.000435200298617 + Root 32 : 119.358871538491400 Change is -0.000435200298641 + Root 33 : 120.141408209996200 Change is -0.000439200047502 + Root 34 : 120.141408210001700 Change is -0.000439200047502 + Root 35 : 123.347103449661700 Change is -0.000432897584698 + Root 36 : 162.564723249700100 Change is -0.000000593913601 + Root 37 : 162.564723249700200 Change is -0.000000593913625 + Root 38 : 162.565483317065700 Change is -0.000000419636020 + Root 39 : 162.565483317065800 Change is -0.000000419635851 + Root 40 : 162.566693508815400 Change is -0.000000477527295 + Convergence achieved on expansion vectors. + *********************************************************************** + Excited states from singles matrix: + *********************************************************************** + + 1PDM for each excited state written to RWF 633 + Ground to excited state transition densities written to RWF 633 + Ground to excited state transition electric dipole moments (Au): + state X Y Z Dip. S. Osc. + 1 0.0000 0.0000 4.3808 19.1914 2.4670 + 2 0.0000 0.0000 0.0000 0.0000 0.0000 + 3 0.0000 0.0000 0.2406 0.0579 0.0170 + 4 0.0000 0.0000 0.0000 0.0000 0.0000 + 5 1.4187 -0.5015 0.0000 2.2642 0.8834 + 6 0.5015 1.4187 0.0000 2.2642 0.8834 + 7 0.0000 0.0000 0.0000 0.0000 0.0000 + 8 0.0000 0.0000 0.0000 0.0000 0.0000 + 9 0.0000 0.0000 0.9789 0.9582 0.4360 + 10 0.0000 0.0000 0.0000 0.0000 0.0000 + Ground to excited state transition velocity dipole moments (Au): + state X Y Z Dip. S. Osc. + 1 0.0000 0.0000 -0.1176 0.0138 0.0478 + 2 0.0000 0.0000 0.0000 0.0000 0.0000 + 3 0.0000 0.0000 0.1798 0.0323 0.0489 + 4 0.0000 0.0000 0.0000 0.0000 0.0000 + 5 -0.5451 0.1927 0.0000 0.3342 0.3807 + 6 -0.1927 -0.5451 0.0000 0.3342 0.3807 + 7 0.0000 0.0000 0.0000 0.0000 0.0000 + 8 0.0000 0.0000 0.0000 0.0000 0.0000 + 9 0.0000 0.0000 -0.4810 0.2313 0.2260 + 10 0.0000 0.0000 0.0000 0.0000 0.0000 + Ground to excited state transition magnetic dipole moments (Au): + state X Y Z + 1 0.0000 0.0000 0.0000 + 2 0.0000 0.0000 0.0000 + 3 0.0000 0.0000 0.0000 + 4 0.0000 0.0000 0.0000 + 5 -0.6007 -1.6995 0.0000 + 6 1.6995 -0.6007 0.0000 + 7 -0.5297 1.6098 0.0000 + 8 -1.6098 -0.5297 0.0000 + 9 0.0000 0.0000 0.0000 + 10 0.0000 0.0000 0.0000 + Ground to excited state transition velocity quadrupole moments (Au): + state XX YY ZZ XY XZ YZ + 1 0.0000 0.0000 -0.7333 0.0000 0.0000 0.0000 + 2 -0.7254 -0.7254 0.2489 0.0000 0.0000 0.0000 + 3 0.0000 0.0000 1.1213 0.0000 0.0000 0.0000 + 4 0.2601 0.2601 3.4438 0.0000 0.0000 0.0000 + 5 0.0000 0.0000 0.0000 0.0000 -1.6995 0.6007 + 6 0.0000 0.0000 0.0000 0.0000 -0.6007 -1.6995 + 7 0.0000 0.0000 0.0000 0.0000 1.7689 0.5821 + 8 0.0000 0.0000 0.0000 0.0000 -0.5821 1.7689 + 9 0.0000 0.0000 -2.9994 0.0000 0.0000 0.0000 + 10 0.0732 0.0732 0.3323 0.0000 0.0000 0.0000 + <0|del|b> * + <0|del|b> * + Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss) + state XX YY ZZ R(velocity) E-M Angle + 1 0.0000 0.0000 0.0000 0.0000 90.00 + 2 0.0000 0.0000 0.0000 0.0000 90.00 + 3 0.0000 0.0000 0.0000 0.0000 90.00 + 4 0.0000 0.0000 0.0000 0.0000 90.00 + 5 0.0000 0.0000 0.0000 0.0000 90.00 + 6 0.0000 0.0000 0.0000 0.0000 90.00 + 7 0.0000 0.0000 0.0000 0.0000 90.00 + 8 0.0000 0.0000 0.0000 0.0000 90.00 + 9 0.0000 0.0000 0.0000 0.0000 90.00 + 10 0.0000 0.0000 0.0000 0.0000 90.00 + 1/2[<0|r|b>* + (<0|rxdel|b>*)*] + Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss) + state XX YY ZZ R(length) + 1 0.0000 0.0000 0.0000 0.0000 + 2 0.0000 0.0000 0.0000 0.0000 + 3 0.0000 0.0000 0.0000 0.0000 + 4 0.0000 0.0000 0.0000 0.0000 + 5 602.6646 -602.6659 0.0000 -0.0004 + 6 -602.6659 602.6646 0.0000 -0.0004 + 7 0.0000 0.0000 0.0000 0.0000 + 8 0.0000 0.0000 0.0000 0.0000 + 9 0.0000 0.0000 0.0000 0.0000 + 10 0.0000 0.0000 0.0000 0.0000 + 1/2[<0|del|b>* + (<0|r|b>*)*] (Au) + state X Y Z Dip. S. Osc.(frdel) + 1 0.0000 0.0000 -0.5152 0.5152 0.3434 + 2 0.0000 0.0000 0.0000 0.0000 0.0000 + 3 0.0000 0.0000 0.0433 -0.0433 -0.0288 + 4 0.0000 0.0000 0.0000 0.0000 0.0000 + 5 -0.7733 -0.0966 0.0000 0.8699 0.5799 + 6 -0.0966 -0.7733 0.0000 0.8699 0.5799 + 7 0.0000 0.0000 0.0000 0.0000 0.0000 + 8 0.0000 0.0000 0.0000 0.0000 0.0000 + 9 0.0000 0.0000 -0.4708 0.4708 0.3139 + 10 0.0000 0.0000 0.0000 0.0000 0.0000 + + Excitation energies and oscillator strengths: + + Excited state symmetry could not be determined. + Excited State 1: Singlet-?Sym 5.2469 eV 236.30 nm f=2.4670 =0.000 + 1 -> 2 0.69454 + 1 -> 4 -0.12723 + + Excited state symmetry could not be determined. + Excited State 2: Singlet-?Sym 10.9795 eV 112.92 nm f=0.0000 =0.000 + 1 -> 3 0.70486 + + Excited state symmetry could not be determined. + Excited State 3: Singlet-?Sym 12.0063 eV 103.27 nm f=0.0170 =0.000 + 1 -> 2 0.12595 + 1 -> 4 0.69497 + + Excited state symmetry could not be determined. + Excited State 4: Singlet-?Sym 14.8416 eV 83.54 nm f=0.0000 =0.000 + 1 -> 5 0.70488 + + Excited state symmetry could not be determined. + Excited State 5: Singlet-?Sym 15.9251 eV 77.85 nm f=0.8834 =0.000 + 1 -> 6 0.55023 + 1 -> 7 -0.44408 + + Excited state symmetry could not be determined. + Excited State 6: Singlet-?Sym 15.9251 eV 77.85 nm f=0.8834 =0.000 + 1 -> 6 0.44408 + 1 -> 7 0.55023 + + Excited state symmetry could not be determined. + Excited State 7: Singlet-?Sym 16.2830 eV 76.14 nm f=0.0000 =0.000 + 1 -> 8 0.65817 + 1 -> 9 -0.25839 + + Excited state symmetry could not be determined. + Excited State 8: Singlet-?Sym 16.2830 eV 76.14 nm f=0.0000 =0.000 + 1 -> 8 0.25839 + 1 -> 9 0.65817 + + Excited state symmetry could not be determined. + Excited State 9: Singlet-?Sym 18.5699 eV 66.77 nm f=0.4360 =0.000 + 1 -> 10 0.70549 + + Excited state symmetry could not be determined. + Excited State 10: Singlet-?Sym 33.0909 eV 37.47 nm f=0.0000 =0.000 + 1 -> 11 0.70701 + This state for optimization and/or second-order correction. + Total Energy, E(CIS) = 0.398906878057 + Copying the excited state density for this state as the 1-particle RhoCI density. + SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 10 LETran= 190. + Leave Link 914 at Fri Dec 4 13:14:28 2020, MaxMem= 33554432 cpu: 0.6 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) + Windowed orbitals will be sorted by symmetry type. + Range of M.O.s used for correlation: 1 70 + NBasis= 70 NAE= 1 NBE= 1 NFC= 0 NFV= 0 + NROrb= 70 NOA= 1 NOB= 1 NVA= 69 NVB= 69 + + **** Warning!!: The largest alpha MO coefficient is 0.12386828D+02 + + Leave Link 801 at Fri Dec 4 13:14:28 2020, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe) + Closed-shell transformation, MDV= 33554432 ITran=4 ISComp=1. + Semi-Direct transformation. + ModeAB= 2 MOrb= 1 LenV= 33276615 + LASXX= 166635 LTotXX= 166635 LenRXX= 166635 + LTotAB= 173881 MaxLAS= 173950 LenRXY= 173950 + NonZer= 333270 LenScr= 917504 LnRSAI= 0 + LnScr1= 0 LExtra= 0 Total= 1258089 + MaxDsk= -1 SrtSym= F ITran= 4 + DoSDTr: NPSUse= 1 + JobTyp=0 Pass 1: I= 1 to 1. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Complete sort for second half transformation. + Second half transformation complete. + Spin components of T(2) and E(2): + alpha-alpha T2 = 0.0000000000D+00 E2= 0.0000000000D+00 + alpha-beta T2 = 0.2573309387D+00 E2= -0.1128283718D+00 + beta-beta T2 = 0.0000000000D+00 E2= 0.0000000000D+00 + ANorm= 0.1121307691D+01 + E2 = -0.1128283718D+00 EUMP2 = -0.92998917471951D+00 + Leave Link 804 at Fri Dec 4 13:14:29 2020, MaxMem= 33554432 cpu: 0.3 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe) + CIDS: MDV= 33554432. + IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0 + Using DD3R+UMP44R for 1st iteration, S=T. + Using DD4RQ for 2nd and later iterations. + Keep R2 and R3 ints in memory in canonical form, NReq=8119048. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 2485 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Coupled Cluster theory with single and double substitutions + =========================================================== + Iterations= 50 Convergence= 0.100D-07 + Iteration Nr. 1 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + MP4(R+Q)= 0.29034231D-01 + Maximum subspace dimension= 5 + Norm of the A-vectors is 2.6085861D-01 conv= 1.00D-06. + RLE energy= -0.1623360357 + E3= -0.63976845D-01 EUMP3= -0.99396601958D+00 + E4(DQ)= -0.31255921D-01 UMP4(DQ)= -0.10252219401D+01 + E4(SDQ)= -0.43428000D-01 UMP4(SDQ)= -0.10373940195D+01 + VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: + DE(Corr)= -0.14724130 E(Corr)= -0.96440210021 + NORM(A)= 0.13189545D+01 + Iteration Nr. 2 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Norm of the A-vectors is 9.9851055D-02 conv= 1.00D-06. + RLE energy= -0.2002824818 + DE(Corr)= -0.18372635 E(CORR)= -1.0008871495 Delta=-3.65D-02 + NORM(A)= 0.14576498D+01 + Iteration Nr. 3 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Norm of the A-vectors is 1.0186232D-01 conv= 1.00D-06. + RLE energy= -0.1698357556 + DE(Corr)= -0.18175689 E(CORR)= -0.99891769563 Delta= 1.97D-03 + NORM(A)= 0.13343644D+01 + Iteration Nr. 4 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Norm of the A-vectors is 6.5921390D-02 conv= 1.00D-06. + RLE energy= -0.1876075724 + DE(Corr)= -0.18201883 E(CORR)= -0.99917963587 Delta=-2.62D-04 + NORM(A)= 0.14054238D+01 + Iteration Nr. 5 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Norm of the A-vectors is 2.3454171D-02 conv= 1.00D-06. + RLE energy= -0.1828793475 + DE(Corr)= -0.18353071 E(CORR)= -1.0006915094 Delta=-1.51D-03 + NORM(A)= 0.13854119D+01 + Iteration Nr. 6 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Norm of the A-vectors is 1.7625075D-03 conv= 1.00D-06. + RLE energy= -0.1832280581 + DE(Corr)= -0.18317240 E(CORR)= -1.0003332023 Delta= 3.58D-04 + NORM(A)= 0.13869024D+01 + Iteration Nr. 7 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Norm of the A-vectors is 3.0783179D-05 conv= 1.00D-06. + RLE energy= -0.1832133989 + DE(Corr)= -0.18322522 E(CORR)= -1.0003860204 Delta=-5.28D-05 + NORM(A)= 0.13868452D+01 + Iteration Nr. 8 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Norm of the A-vectors is 7.3178398D-05 conv= 1.00D-06. + RLE energy= -0.1832298856 + DE(Corr)= -0.18322665 E(CORR)= -1.0003874498 Delta=-1.43D-06 + NORM(A)= 0.13869119D+01 + Iteration Nr. 9 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Norm of the A-vectors is 1.4866486D-05 conv= 1.00D-06. + RLE energy= -0.1832265842 + DE(Corr)= -0.18322709 E(CORR)= -1.0003878927 Delta=-4.43D-07 + NORM(A)= 0.13868988D+01 + Iteration Nr. 10 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Norm of the A-vectors is 2.7619178D-06 conv= 1.00D-06. + RLE energy= -0.1832270908 + DE(Corr)= -0.18322708 E(CORR)= -1.0003878847 Delta= 8.00D-09 + NORM(A)= 0.13869009D+01 + Iteration Nr. 11 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Norm of the A-vectors is 5.0481606D-08 conv= 1.00D-06. + RLE energy= -0.1832271148 + DE(Corr)= -0.18322710 E(CORR)= -1.0003879022 Delta=-1.75D-08 + NORM(A)= 0.13869010D+01 + Iteration Nr. 12 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Norm of the A-vectors is 1.0810865D-07 conv= 1.00D-06. + RLE energy= -0.1832270988 + DE(Corr)= -0.18322710 E(CORR)= -1.0003878991 Delta= 3.13D-09 + NORM(A)= 0.13869009D+01 + CI/CC converged in 12 iterations to DelEn= 3.13D-09 Conv= 1.00D-08 ErrA1= 1.08D-07 Conv= 1.00D-06 + Dominant configurations: + *********************** + Spin Case I J A B Value + AA 1 3 0.163044D+00 + ABAB 1 1 2 2 -0.904929D+00 + ABAB 1 1 2 4 -0.146850D+00 + ABAB 1 1 4 2 -0.146850D+00 + Largest amplitude= 9.05D-01 + + Z-AMPLITUDE ITERATIONS + + + ====================================== + + EOM-CCSD + + ====================================== + + Processing Closed Shell Singlets + + ***************************************************** + Starting Irrep 1 + Dimension of the space: + Singles AA= 69, Singles BB= 69, Doubles AA= 0, + Doubles AB= 4761, Doubles BB= 0, Total= 4830 + EnOnly = T DoTwo = F, DoSame = F, DoRgt = T, DoLft = F, DoTrip = F, + MSek = 10, InMSek = 10, MConv = 10, MaxMI = 200, Conv = 1.00D-05 + + Right Eigenvector. + + Vector Nr. 1 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 2 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 3 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 4 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 5 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 6 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 7 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 8 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 9 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 10 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 10, NOld= 0, NNew= 10 + Right eigenvalues (eV) at iteration 1 + Root 1 = 10.403059575521 + Root 2 = 15.607365231540 + Root 3 = 17.145138109361 + Root 4 = 19.585519560446 + Root 5 = 20.719299010002 + Root 6 = 20.719299010002 + Root 7 = 21.102721355616 + Root 8 = 21.102721355616 + Root 9 = 23.449935284447 + Root 10 = 38.113886273867 + Right complex eigenvalues found among the MSek states: 4 + Norms of the Right Residuals + Root I= 1 Norm= 4.12D-01 Max= 7.82D-02 + Root I= 2 Norm= 4.71D-01 Max= 1.93D-01 + Root I= 3 Norm= 4.84D-01 Max= 1.34D-01 + Root I= 4 Norm= 3.39D-01 Max= 1.50D-01 + Root I= 5 Norm= 3.63D-01 Max= 1.75D-01 + Root I= 6 Norm= 3.63D-01 Max= 1.74D-01 + Root I= 7 Norm= 3.81D-01 Max= 1.73D-01 + Root I= 8 Norm= 3.81D-01 Max= 1.82D-01 + Root I= 9 Norm= 4.06D-01 Max= 1.56D-01 + Root I= 10 Norm= 5.74D-01 Max= 2.05D-01 + Root I= 11 Norm= 8.44D-01 Max= 7.04D-01 + Root I= 12 Norm= 8.44D-01 Max= 6.81D-01 + Root I= 13 Norm= 8.80D-01 Max= 7.93D-01 + Root I= 14 Norm= 8.80D-01 Max= 7.52D-01 + New vectors created: 14 + + Right Eigenvector. + + Vector Nr. 11 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 12 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 13 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 14 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 15 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 16 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 17 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 18 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 19 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 20 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 21 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 22 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 23 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 24 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 24, NOld= 10, NNew= 14 + Right eigenvalues (eV) at iteration 2 + Root 1 = 8.987247189549 + Root 2 = 12.014052568304 + Root 3 = 13.224263426749 + Root 4 = 13.641616090262 + Root 5 = 16.448120299584 + Root 6 = 16.448120299584 + Root 7 = 16.643062573857 + Root 8 = 16.643062573857 + Root 9 = 16.704121833198 + Root 10 = 17.281337819985 + Right complex eigenvalues found among the MSek states: 4 + Norms of the Right Residuals + Root I= 1 Norm= 1.51D-01 Max= 4.46D-02 + Root I= 2 Norm= 3.78D-01 Max= 1.22D-01 + Root I= 3 Norm= 1.66D-01 Max= 6.67D-02 + Root I= 4 Norm= 2.61D-01 Max= 8.79D-02 + Root I= 5 Norm= 1.12D-01 Max= 4.40D-02 + Root I= 6 Norm= 1.12D-01 Max= 4.89D-02 + Root I= 7 Norm= 1.06D-01 Max= 5.31D-02 + Root I= 8 Norm= 1.06D-01 Max= 4.25D-02 + Root I= 9 Norm= 2.11D-01 Max= 4.83D-02 + Root I= 10 Norm= 2.46D-01 Max= 7.92D-02 + Root I= 11 Norm= 7.15D-01 Max= 4.07D-01 + Root I= 12 Norm= 7.15D-01 Max= 3.49D-01 + Root I= 13 Norm= 6.88D-01 Max= 4.20D-01 + Root I= 14 Norm= 6.88D-01 Max= 4.07D-01 + New vectors created: 14 + + Right Eigenvector. + + Vector Nr. 25 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 26 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 27 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 28 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 29 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 30 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 31 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 32 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 33 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 34 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 35 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 36 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 37 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 38 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 38, NOld= 24, NNew= 14 + Right eigenvalues (eV) at iteration 3 + Root 1 = 8.888373853663 + Root 2 = 9.777116807086 + Root 3 = 12.989965779902 + Root 4 = 13.117147133827 + Root 5 = 16.165334860550 + Root 6 = 16.249529735212 + Root 7 = 16.249529735212 + Root 8 = 16.417569789182 + Root 9 = 16.427532304695 + Root 10 = 16.427532304695 + Right complex eigenvalues found among the MSek states: 4 + Norms of the Right Residuals + Root I= 1 Norm= 2.66D-02 Max= 6.16D-03 + Root I= 2 Norm= 2.50D-01 Max= 4.39D-02 + Root I= 3 Norm= 3.50D-02 Max= 7.51D-03 + Root I= 4 Norm= 5.38D-02 Max= 1.07D-02 + Root I= 5 Norm= 4.39D-02 Max= 7.76D-03 + Root I= 6 Norm= 2.25D-02 Max= 5.50D-03 + Root I= 7 Norm= 2.25D-02 Max= 5.57D-03 + Root I= 8 Norm= 8.42D-02 Max= 1.42D-02 + Root I= 9 Norm= 2.40D-02 Max= 5.75D-03 + Root I= 10 Norm= 2.40D-02 Max= 5.77D-03 + Root I= 11 Norm= 6.18D-01 Max= 3.23D-01 + Root I= 12 Norm= 6.18D-01 Max= 3.28D-01 + Root I= 13 Norm= 6.31D-01 Max= 3.41D-01 + Root I= 14 Norm= 6.31D-01 Max= 3.61D-01 + New vectors created: 14 + + Right Eigenvector. + + Vector Nr. 39 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 40 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 41 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 42 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 43 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 44 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 45 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 46 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 47 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 48 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 49 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 50 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 51 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 52 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 52, NOld= 38, NNew= 14 + Right eigenvalues (eV) at iteration 4 + Root 1 = 8.888229355724 + Root 2 = 8.932686757289 + Root 3 = 12.981860948645 + Root 4 = 13.053482328389 + Root 5 = 16.140940107711 + Root 6 = 16.228141744662 + Root 7 = 16.228141744662 + Root 8 = 16.335743421487 + Root 9 = 16.406606238566 + Root 10 = 16.406606238566 + Right complex eigenvalues found among the MSek states: 4 + Norms of the Right Residuals + Root I= 1 Norm= 3.72D-03 Max= 9.79D-04 + Root I= 2 Norm= 3.65D-02 Max= 5.19D-03 + Root I= 3 Norm= 4.87D-03 Max= 1.30D-03 + Root I= 4 Norm= 1.33D-02 Max= 2.97D-03 + Root I= 5 Norm= 8.29D-03 Max= 1.73D-03 + Root I= 6 Norm= 5.09D-03 Max= 1.04D-03 + Root I= 7 Norm= 5.09D-03 Max= 1.03D-03 + Root I= 8 Norm= 1.97D-02 Max= 4.23D-03 + Root I= 9 Norm= 5.39D-03 Max= 1.29D-03 + Root I= 10 Norm= 5.39D-03 Max= 1.25D-03 + Root I= 11 Norm= 6.17D-01 Max= 3.47D-01 + Root I= 12 Norm= 6.17D-01 Max= 3.49D-01 + Root I= 13 Norm= 6.24D-01 Max= 3.68D-01 + Root I= 14 Norm= 6.24D-01 Max= 3.75D-01 + New vectors created: 14 + + Right Eigenvector. + + Vector Nr. 53 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 54 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 55 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 56 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 57 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 58 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 59 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 60 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 61 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 62 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 63 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 64 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 65 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 66 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 66, NOld= 52, NNew= 14 + Right eigenvalues (eV) at iteration 5 + Root 1 = 8.888366487900 + Root 2 = 8.917061301890 + Root 3 = 12.980366378288 + Root 4 = 13.042237413167 + Root 5 = 16.134590261520 + Root 6 = 16.226138298836 + Root 7 = 16.226138298836 + Root 8 = 16.318165739711 + Root 9 = 16.404326640242 + Root 10 = 16.404326640242 + Right complex eigenvalues found among the MSek states: 4 + Norms of the Right Residuals + Root I= 1 Norm= 5.50D-04 Max= 7.95D-05 + Root I= 2 Norm= 3.42D-03 Max= 5.33D-04 + Root I= 3 Norm= 6.85D-04 Max= 1.26D-04 + Root I= 4 Norm= 2.85D-03 Max= 6.66D-04 + Root I= 5 Norm= 2.09D-03 Max= 3.18D-04 + Root I= 6 Norm= 9.13D-04 Max= 1.56D-04 + Root I= 7 Norm= 9.13D-04 Max= 1.60D-04 + Root I= 8 Norm= 5.70D-03 Max= 8.95D-04 + Root I= 9 Norm= 9.19D-04 Max= 1.55D-04 + Root I= 10 Norm= 9.19D-04 Max= 1.65D-04 + Root I= 11 Norm= 6.72D-01 Max= 3.24D-01 + Root I= 12 Norm= 6.72D-01 Max= 3.82D-01 + Root I= 13 Norm= 6.33D-01 Max= 3.78D-01 + Root I= 14 Norm= 6.33D-01 Max= 3.47D-01 + New vectors created: 14 + + Right Eigenvector. + + Vector Nr. 67 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 68 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 69 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 70 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 71 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 72 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 73 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 74 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 75 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 76 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 77 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 78 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 79 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 80 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 80, NOld= 66, NNew= 14 + Right eigenvalues (eV) at iteration 6 + Root 1 = 8.888353049460 + Root 2 = 8.917179303681 + Root 3 = 12.980144118129 + Root 4 = 13.040835187135 + Root 5 = 16.133914046949 + Root 6 = 16.226053528266 + Root 7 = 16.226053528266 + Root 8 = 16.314214243968 + Root 9 = 16.404256426144 + Root 10 = 16.404256426144 + Right complex eigenvalues found among the MSek states: 2 + Norms of the Right Residuals + Root I= 1 Norm= 5.49D-05 Max= 8.70D-06 + Root I= 2 Norm= 5.02D-04 Max= 9.35D-05 + Root I= 3 Norm= 9.24D-05 Max= 1.48D-05 + Root I= 4 Norm= 4.70D-04 Max= 1.10D-04 + Root I= 5 Norm= 3.43D-04 Max= 5.55D-05 + Root I= 6 Norm= 9.15D-05 Max= 1.83D-05 + Root I= 7 Norm= 9.15D-05 Max= 1.44D-05 + Root I= 8 Norm= 1.08D-03 Max= 2.20D-04 + Root I= 9 Norm= 9.27D-05 Max= 1.99D-05 + Root I= 10 Norm= 9.27D-05 Max= 1.98D-05 + Root I= 11 Norm= 6.26D-01 Max= 3.63D-01 + Root I= 12 Norm= 6.26D-01 Max= 3.43D-01 + New vectors created: 12 + + Right Eigenvector. + + Vector Nr. 81 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 82 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 83 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 84 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 85 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 86 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 87 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 88 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 89 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 90 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 91 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 92 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 92, NOld= 80, NNew= 12 + Right eigenvalues (eV) at iteration 7 + Root 1 = 8.888352043252 + Root 2 = 8.917179253290 + Root 3 = 12.980122114142 + Root 4 = 13.040792833426 + Root 5 = 16.133881153553 + Root 6 = 16.226079993599 + Root 7 = 16.226079993599 + Root 8 = 16.314045830529 + Root 9 = 16.404298882531 + Root 10 = 16.404298882531 + Norms of the Right Residuals + Root I= 1 Norm= 5.67D-06 Max= 1.09D-06 + Root I= 2 Norm= 8.08D-05 Max= 1.55D-05 + Root I= 3 Norm= 9.61D-06 Max= 2.05D-06 + Root I= 4 Norm= 7.22D-05 Max= 1.66D-05 + Root I= 5 Norm= 3.95D-05 Max= 5.63D-06 + Root I= 6 Norm= 2.26D-05 Max= 3.44D-06 + Root I= 7 Norm= 2.26D-05 Max= 4.07D-06 + Root I= 8 Norm= 1.95D-04 Max= 3.90D-05 + Root I= 9 Norm= 1.85D-05 Max= 3.26D-06 + Root I= 10 Norm= 1.75D-05 Max= 3.32D-06 + New vectors created: 9 + + Right Eigenvector. + + Vector Nr. 93 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 94 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 95 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 96 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 97 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 98 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 99 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 100 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 101 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 101, NOld= 92, NNew= 9 + Right eigenvalues (eV) at iteration 8 + Root 1 = 8.888352048881 + Root 2 = 8.917180153422 + Root 3 = 12.980122664117 + Root 4 = 13.040805593574 + Root 5 = 16.133872554052 + Root 6 = 16.226083470050 + Root 7 = 16.226083470050 + Root 8 = 16.314045446284 + Root 9 = 16.404297009999 + Root 10 = 16.404297009999 + Norms of the Right Residuals + Root I= 1 Norm= 2.76D-06 Max= 5.19D-07 + Root I= 2 Norm= 5.84D-06 Max= 7.78D-07 + Root I= 3 Norm= 1.19D-06 Max= 2.67D-07 + Root I= 4 Norm= 8.87D-06 Max= 2.30D-06 + Root I= 5 Norm= 4.72D-06 Max= 9.51D-07 + Root I= 6 Norm= 3.32D-06 Max= 6.76D-07 + Root I= 7 Norm= 3.38D-06 Max= 7.43D-07 + Root I= 8 Norm= 2.35D-05 Max= 6.39D-06 + Root I= 9 Norm= 2.24D-06 Max= 4.32D-07 + Root I= 10 Norm= 2.24D-06 Max= 4.33D-07 + New vectors created: 7 + + Right Eigenvector. + + Vector Nr. 102 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 103 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 104 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 105 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 106 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 107 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 108 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 108, NOld= 101, NNew= 7 + Right eigenvalues (eV) at iteration 9 + Root 1 = 8.888352049486 + Root 2 = 8.917180149078 + Root 3 = 12.980122690779 + Root 4 = 13.040806564072 + Root 5 = 16.133872090360 + Root 6 = 16.226083204173 + Root 7 = 16.226083204173 + Root 8 = 16.314045164773 + Root 9 = 16.404296725923 + Root 10 = 16.404296725923 + Norms of the Right Residuals + Root I= 1 Norm= 2.76D-06 Max= 5.36D-07 + Root I= 2 Norm= 5.15D-06 Max= 7.93D-07 + Root I= 3 Norm= 1.16D-06 Max= 2.43D-07 + Root I= 4 Norm= 8.71D-07 Max= 2.02D-07 + Root I= 5 Norm= 4.37D-07 Max= 9.06D-08 + Root I= 6 Norm= 4.45D-07 Max= 6.94D-08 + Root I= 7 Norm= 4.42D-07 Max= 6.95D-08 + Root I= 8 Norm= 2.88D-06 Max= 5.90D-07 + Root I= 9 Norm= 4.48D-07 Max= 9.84D-08 + Root I= 10 Norm= 4.60D-07 Max= 7.82D-08 + New vectors created: 4 + + Right Eigenvector. + + Vector Nr. 109 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 110 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 111 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 112 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 112, NOld= 108, NNew= 4 + Right eigenvalues (eV) at iteration 10 + Root 1 = 8.888352049486 + Root 2 = 8.917180149078 + Root 3 = 12.980122690780 + Root 4 = 13.040806564072 + Root 5 = 16.133872090361 + Root 6 = 16.226083220154 + Root 7 = 16.226083220154 + Root 8 = 16.314045164773 + Root 9 = 16.404296742122 + Root 10 = 16.404296742122 + Norms of the Right Residuals + Root I= 1 Norm= 2.76D-06 Max= 5.36D-07 + Root I= 2 Norm= 5.15D-06 Max= 7.93D-07 + Root I= 3 Norm= 1.16D-06 Max= 2.43D-07 + Root I= 4 Norm= 8.71D-07 Max= 2.02D-07 + Root I= 5 Norm= 4.37D-07 Max= 9.06D-08 + Root I= 6 Norm= 2.08D-07 Max= 2.45D-08 + Root I= 7 Norm= 1.97D-07 Max= 3.07D-08 + Root I= 8 Norm= 2.88D-06 Max= 5.90D-07 + Root I= 9 Norm= 2.67D-07 Max= 4.17D-08 + Root I= 10 Norm= 2.14D-07 Max= 3.50D-08 + New vectors created: 4 + + Right Eigenvector. + + Vector Nr. 113 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 114 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 115 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 116 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 116, NOld= 112, NNew= 4 + Right eigenvalues (eV) at iteration 11 + Root 1 = 8.888352049486 + Root 2 = 8.917180149078 + Root 3 = 12.980122690780 + Root 4 = 13.040806564072 + Root 5 = 16.133872090361 + Root 6 = 16.226083208520 + Root 7 = 16.226083214885 + Root 8 = 16.314045164773 + Root 9 = 16.404296735776 + Root 10 = 16.404296740118 + Norms of the Right Residuals + Root I= 1 Norm= 2.76D-06 Max= 5.36D-07 + Root I= 2 Norm= 5.15D-06 Max= 7.93D-07 + Root I= 3 Norm= 1.16D-06 Max= 2.43D-07 + Root I= 4 Norm= 8.71D-07 Max= 2.02D-07 + Root I= 5 Norm= 4.37D-07 Max= 9.06D-08 + Root I= 6 Norm= 1.44D-07 Max= 2.39D-08 + Root I= 7 Norm= 1.68D-07 Max= 2.97D-08 + Root I= 8 Norm= 2.88D-06 Max= 5.90D-07 + Root I= 9 Norm= 1.28D-07 Max= 1.99D-08 + Root I= 10 Norm= 1.35D-07 Max= 2.00D-08 + New vectors created: 2 + + Right Eigenvector. + + Vector Nr. 117 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 118 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 118, NOld= 116, NNew= 2 + Right eigenvalues (eV) at iteration 12 + Root 1 = 8.888352049486 + Root 2 = 8.917180149078 + Root 3 = 12.980122690780 + Root 4 = 13.040806564072 + Root 5 = 16.133872090360 + Root 6 = 16.226083208531 + Root 7 = 16.226083210870 + Root 8 = 16.314045164773 + Root 9 = 16.404296735760 + Root 10 = 16.404296735760 + Norms of the Right Residuals + Root I= 1 Norm= 2.76D-06 Max= 5.36D-07 + Root I= 2 Norm= 5.15D-06 Max= 7.93D-07 + Root I= 3 Norm= 1.16D-06 Max= 2.43D-07 + Root I= 4 Norm= 8.71D-07 Max= 2.02D-07 + Root I= 5 Norm= 4.37D-07 Max= 9.06D-08 + Root I= 6 Norm= 1.41D-07 Max= 2.29D-08 + Root I= 7 Norm= 1.50D-07 Max= 2.30D-08 + Root I= 8 Norm= 2.88D-06 Max= 5.90D-07 + Root I= 9 Norm= 1.36D-07 Max= 2.42D-08 + Root I= 10 Norm= 1.25D-07 Max= 1.90D-08 + New vectors created: 1 + + Right Eigenvector. + + Vector Nr. 119 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 119, NOld= 118, NNew= 1 + Right eigenvalues (eV) at iteration 13 + Root 1 = 8.888352049486 + Root 2 = 8.917180149078 + Root 3 = 12.980122690780 + Root 4 = 13.040806564072 + Root 5 = 16.133872090361 + Root 6 = 16.226083208420 + Root 7 = 16.226083210092 + Root 8 = 16.314045164773 + Root 9 = 16.404296735760 + Root 10 = 16.404296735760 + Norms of the Right Residuals + Root I= 1 Norm= 2.76D-06 Max= 5.36D-07 + Root I= 2 Norm= 5.15D-06 Max= 7.93D-07 + Root I= 3 Norm= 1.16D-06 Max= 2.43D-07 + Root I= 4 Norm= 8.71D-07 Max= 2.02D-07 + Root I= 5 Norm= 4.37D-07 Max= 9.06D-08 + Root I= 6 Norm= 1.42D-07 Max= 2.48D-08 + Root I= 7 Norm= 1.46D-07 Max= 1.99D-08 + Root I= 8 Norm= 2.88D-06 Max= 5.90D-07 + Root I= 9 Norm= 1.46D-07 Max= 2.85D-08 + Root I= 10 Norm= 1.27D-07 Max= 1.93D-08 + New vectors created: 1 + + Right Eigenvector. + + Vector Nr. 120 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 120, NOld= 119, NNew= 1 + Right eigenvalues (eV) at iteration 14 + Root 1 = 8.888352049486 + Root 2 = 8.917180149078 + Root 3 = 12.980122690780 + Root 4 = 13.040806564072 + Root 5 = 16.133872090361 + Root 6 = 16.226083208481 + Root 7 = 16.226083209695 + Root 8 = 16.314045164773 + Root 9 = 16.404296735760 + Root 10 = 16.404296735760 + Norms of the Right Residuals + Root I= 1 Norm= 2.76D-06 Max= 5.36D-07 + Root I= 2 Norm= 5.15D-06 Max= 7.93D-07 + Root I= 3 Norm= 1.16D-06 Max= 2.43D-07 + Root I= 4 Norm= 8.71D-07 Max= 2.02D-07 + Root I= 5 Norm= 4.37D-07 Max= 9.06D-08 + Root I= 6 Norm= 1.42D-07 Max= 2.40D-08 + Root I= 7 Norm= 1.39D-07 Max= 1.77D-08 + Root I= 8 Norm= 2.88D-06 Max= 5.90D-07 + Root I= 9 Norm= 1.67D-07 Max= 2.51D-08 + Root I= 10 Norm= 1.55D-07 Max= 2.85D-08 + New vectors created: 1 + + Right Eigenvector. + + Vector Nr. 121 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 121, NOld= 120, NNew= 1 + Right eigenvalues (eV) at iteration 15 + Root 1 = 8.888352049486 + Root 2 = 8.917180149078 + Root 3 = 12.980122690780 + Root 4 = 13.040806564072 + Root 5 = 16.133872090360 + Root 6 = 16.226083208481 + Root 7 = 16.226083209695 + Root 8 = 16.314045164773 + Root 9 = 16.404296735542 + Root 10 = 16.404296736218 + Norms of the Right Residuals + Root I= 1 Norm= 2.76D-06 Max= 5.36D-07 + Root I= 2 Norm= 5.15D-06 Max= 7.93D-07 + Root I= 3 Norm= 1.16D-06 Max= 2.43D-07 + Root I= 4 Norm= 8.71D-07 Max= 2.02D-07 + Root I= 5 Norm= 4.37D-07 Max= 9.06D-08 + Root I= 6 Norm= 1.42D-07 Max= 2.40D-08 + Root I= 7 Norm= 1.39D-07 Max= 1.77D-08 + Root I= 8 Norm= 2.88D-06 Max= 5.90D-07 + Root I= 9 Norm= 1.63D-07 Max= 2.62D-08 + Root I= 10 Norm= 1.46D-07 Max= 2.70D-08 + New vectors created: 0 + Final Eigenvalues for Irrep 1: + Root Hartree eV nm + 1 0.326640941712 8.888352049486 139.490635442567 + 2 0.327700354925 8.917180149078 139.039680111002 + 3 0.477010752460 12.980122690780 95.518502016989 + 4 0.479240843866 13.040806564072 95.074017801618 + 5 0.592908915367 16.133872090360 76.847136786263 + 6 0.596297611752 16.226083208481 76.410422619548 + 7 0.596297611797 16.226083209695 76.410422613833 + 8 0.599530154307 16.314045164773 75.998433429447 + 9 0.602846838648 16.404296735542 75.580312610031 + 10 0.602846838673 16.404296736218 75.580312606918 + + ============================================== + + EOM-CCSD transition properties + + ============================================== + + Excitation energies and oscillator strengths: + + ---------------------------------------------- + Excited State 1: Singlet-A 8.8884 eV 139.49 nm f=? + Right Eigenvector + Alpha Singles Amplitudes + I SymI A SymA Value + 1 1 2 1 0.639028 + Beta Singles Amplitudes + I SymI A SymA Value + 1 1 2 1 0.639028 + Alpha-Beta Doubles Amplitudes + I SymI J SymJ A SymA B SymB Value + 1 1 1 1 2 1 3 1 -0.275301 + 1 1 1 1 3 1 2 1 -0.275301 + + ---------------------------------------------- + Excited State 2: Singlet-A 8.9172 eV 139.04 nm f=? + Right Eigenvector + Alpha Singles Amplitudes + I SymI A SymA Value + 1 1 3 1 0.224232 + Beta Singles Amplitudes + I SymI A SymA Value + 1 1 3 1 0.224232 + Alpha-Beta Doubles Amplitudes + I SymI J SymJ A SymA B SymB Value + 1 1 1 1 2 1 2 1 -0.936077 + + ---------------------------------------------- + Excited State 3: Singlet-A 12.9801 eV 95.52 nm f=? + Right Eigenvector + Alpha Singles Amplitudes + I SymI A SymA Value + 1 1 4 1 -0.518893 + Beta Singles Amplitudes + I SymI A SymA Value + 1 1 4 1 -0.518893 + Alpha-Beta Doubles Amplitudes + I SymI J SymJ A SymA B SymB Value + 1 1 1 1 2 1 3 1 0.442571 + 1 1 1 1 2 1 5 1 -0.120928 + 1 1 1 1 3 1 2 1 0.442571 + 1 1 1 1 5 1 2 1 -0.120928 + + ---------------------------------------------- + Excited State 4: Singlet-A 13.0408 eV 95.07 nm f=? + Right Eigenvector + Alpha Singles Amplitudes + I SymI A SymA Value + 1 1 3 1 0.468424 + 1 1 5 1 -0.101098 + Beta Singles Amplitudes + I SymI A SymA Value + 1 1 3 1 0.468424 + 1 1 5 1 -0.101098 + Alpha-Beta Doubles Amplitudes + I SymI J SymJ A SymA B SymB Value + 1 1 1 1 2 1 2 1 0.272863 + 1 1 1 1 2 1 4 1 -0.459508 + 1 1 1 1 4 1 2 1 -0.459508 + 1 1 1 1 4 1 4 1 -0.168810 + + ---------------------------------------------- + Excited State 5: Singlet-A 16.1339 eV 76.85 nm f=? + Right Eigenvector + Alpha Singles Amplitudes + I SymI A SymA Value + 1 1 2 1 0.119731 + 1 1 4 1 0.134166 + 1 1 10 1 -0.373010 + Beta Singles Amplitudes + I SymI A SymA Value + 1 1 2 1 0.119731 + 1 1 4 1 0.134166 + 1 1 10 1 -0.373010 + Alpha-Beta Doubles Amplitudes + I SymI J SymJ A SymA B SymB Value + 1 1 1 1 2 1 3 1 0.234525 + 1 1 1 1 2 1 5 1 0.513382 + 1 1 1 1 3 1 2 1 0.234525 + 1 1 1 1 5 1 2 1 0.513382 + + ---------------------------------------------- + Excited State 6: Singlet-A 16.2261 eV 76.41 nm f=? + Right Eigenvector + Alpha Singles Amplitudes + I SymI A SymA Value + 1 1 8 1 -0.448530 + 1 1 9 1 -0.210270 + Beta Singles Amplitudes + I SymI A SymA Value + 1 1 8 1 -0.448530 + 1 1 9 1 -0.210270 + Alpha-Beta Doubles Amplitudes + I SymI J SymJ A SymA B SymB Value + 1 1 1 1 2 1 6 1 0.349063 + 1 1 1 1 2 1 7 1 0.353055 + 1 1 1 1 6 1 2 1 0.349063 + 1 1 1 1 7 1 2 1 0.353055 + + ---------------------------------------------- + Excited State 7: Singlet-A 16.2261 eV 76.41 nm f=? + Right Eigenvector + Alpha Singles Amplitudes + I SymI A SymA Value + 1 1 8 1 -0.278231 + 1 1 9 1 0.409854 + Beta Singles Amplitudes + I SymI A SymA Value + 1 1 8 1 -0.278231 + 1 1 9 1 0.409854 + Alpha-Beta Doubles Amplitudes + I SymI J SymJ A SymA B SymB Value + 1 1 1 1 2 1 6 1 0.403585 + 1 1 1 1 2 1 7 1 -0.289157 + 1 1 1 1 6 1 2 1 0.403585 + 1 1 1 1 7 1 2 1 -0.289157 + + ---------------------------------------------- + Excited State 8: Singlet-A 16.3140 eV 76.00 nm f=? + Right Eigenvector + Alpha Singles Amplitudes + I SymI A SymA Value + 1 1 3 1 -0.209836 + 1 1 5 1 -0.527304 + Beta Singles Amplitudes + I SymI A SymA Value + 1 1 3 1 -0.209836 + 1 1 5 1 -0.527304 + Alpha-Beta Doubles Amplitudes + I SymI J SymJ A SymA B SymB Value + 1 1 1 1 2 1 2 1 -0.195451 + 1 1 1 1 2 1 4 1 -0.176314 + 1 1 1 1 2 1 10 1 0.346626 + 1 1 1 1 4 1 2 1 -0.176314 + 1 1 1 1 10 1 2 1 0.346626 + + ---------------------------------------------- + Excited State 9: Singlet-A 16.4043 eV 75.58 nm f=? + Right Eigenvector + Alpha Singles Amplitudes + I SymI A SymA Value + 1 1 6 1 0.500846 + 1 1 7 1 0.141599 + Beta Singles Amplitudes + I SymI A SymA Value + 1 1 6 1 0.500846 + 1 1 7 1 0.141599 + Alpha-Beta Doubles Amplitudes + I SymI J SymJ A SymA B SymB Value + 1 1 1 1 2 1 8 1 -0.468706 + 1 1 1 1 8 1 2 1 -0.468706 + + ---------------------------------------------- + Excited State 10: Singlet-A 16.4043 eV 75.58 nm f=? + Right Eigenvector + Alpha Singles Amplitudes + I SymI A SymA Value + 1 1 6 1 0.296632 + 1 1 7 1 0.427675 + Beta Singles Amplitudes + I SymI A SymA Value + 1 1 6 1 0.296632 + 1 1 7 1 0.427675 + Alpha-Beta Doubles Amplitudes + I SymI J SymJ A SymA B SymB Value + 1 1 1 1 2 1 8 1 -0.384870 + 1 1 1 1 2 1 9 1 -0.269953 + 1 1 1 1 8 1 2 1 -0.384870 + 1 1 1 1 9 1 2 1 -0.269953 + Total Energy, E(EOM-CCSD) = -0.397541060418 + SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=2 NState= 10 LETran= 350. + Discarding MO integrals. + Leave Link 913 at Fri Dec 4 13:15:44 2020, MaxMem= 33554432 cpu: 8.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l108.exe) + Variable Step Value + -------- ---- ----------- + 1 57 6.330583 + Leave Link 108 at Fri Dec 4 13:15:44 2020, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe) + --------------------------------------------------------------------------------------------------- + Z-MATRIX (ANGSTROMS AND DEGREES) + CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J + --------------------------------------------------------------------------------------------------- + 1 1 H + 2 2 H 1 3.350000( 1) + --------------------------------------------------------------------------------------------------- + Z-Matrix orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 0.000000 0.000000 3.350000 + --------------------------------------------------------------------- + Symmetry turned off by external request. + Stoichiometry H2 + Framework group D*H[C*(H.H)] + Deg. of freedom 1 + Full point group D*H NOp 8 + Rotational constants (GHZ): 0.0000000 89.3660237 89.3660237 + Leave Link 202 at Fri Dec 4 13:15:44 2020, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) + Standard basis: CC-pVQZ (6D, 10F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + 70 basis functions, 74 primitive gaussians, 70 cartesian basis functions + 1 alpha electrons 1 beta electrons + nuclear repulsion energy 0.1579633458 Hartrees. + IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 + IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 + NAtoms= 2 NActive= 2 NUniq= 2 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 1 integral format. + Two-electron integral symmetry is turned off. + Leave Link 301 at Fri Dec 4 13:15:44 2020, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + NBasis= 70 RedAO= T EigKep= 1.78D-03 NBF= 70 + NBsUse= 70 1.00D-06 EigRej= -1.00D+00 NBFU= 70 + Leave Link 302 at Fri Dec 4 13:15:44 2020, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l308.exe) + Leave Link 308 at Fri Dec 4 13:15:45 2020, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Fri Dec 4 13:15:45 2020, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) + Initial guess from the checkpoint file: "./Gau-33080.chk" + B after Tr= 0.000000 0.000000 0.047243 + Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. + Guess basis will be translated and rotated to current coordinates. + JPrj=2 DoOrth=T DoCkMO=T. + Generating alternative initial guess. + ExpMin= 8.99D-02 ExpMax= 8.26D+01 ExpMxC= 8.26D+01 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 + Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Harris En=-0.941736079576496 + Leave Link 401 at Fri Dec 4 13:15:45 2020, MaxMem= 33554432 cpu: 0.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe) + Closed shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + Two-electron integral symmetry not used. + Keep R1 ints in memory in canonical form, NReq=5071410. + IVT= 34094 IEndB= 34094 NGot= 33554432 MDV= 30431484 + LenX= 30431484 LenY= 30426143 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 2485 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + + Cycle 1 Pass 1 IDiag 1: + E=-0.814774929434137 + DIIS: error= 2.10D-04 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin=-0.814774929434137 IErMin= 1 ErrMin= 2.10D-04 + ErrMax= 2.10D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.18D-07 BMatP= 5.18D-07 + IDIUse=3 WtCom= 9.98D-01 WtEn= 2.10D-03 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 1.205 Goal= None Shift= 0.000 + RMSDP=3.85D-05 MaxDP=8.23D-04 OVMax= 9.61D-04 + + Cycle 2 Pass 1 IDiag 1: + E=-0.814776429150651 Delta-E= -0.000001499717 Rises=F Damp=F + DIIS: error= 2.99D-05 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin=-0.814776429150651 IErMin= 2 ErrMin= 2.99D-05 + ErrMax= 2.99D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.86D-08 BMatP= 5.18D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.186D+00 0.119D+01 + Coeff: -0.186D+00 0.119D+01 + Gap= 0.180 Goal= None Shift= 0.000 + RMSDP=1.08D-05 MaxDP=2.28D-04 DE=-1.50D-06 OVMax= 2.48D-04 + + Cycle 3 Pass 1 IDiag 1: + E=-0.814776500543851 Delta-E= -0.000000071393 Rises=F Damp=F + DIIS: error= 3.36D-06 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin=-0.814776500543851 IErMin= 3 ErrMin= 3.36D-06 + ErrMax= 3.36D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.89D-10 BMatP= 1.86D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.257D-01-0.213D+00 0.119D+01 + Coeff: 0.257D-01-0.213D+00 0.119D+01 + Gap= 0.180 Goal= None Shift= 0.000 + RMSDP=1.18D-06 MaxDP=2.43D-05 DE=-7.14D-08 OVMax= 2.38D-05 + + Cycle 4 Pass 1 IDiag 1: + E=-0.814776501140408 Delta-E= -0.000000000597 Rises=F Damp=F + DIIS: error= 1.67D-07 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin=-0.814776501140408 IErMin= 4 ErrMin= 1.67D-07 + ErrMax= 1.67D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.94D-13 BMatP= 1.89D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.328D-02 0.287D-01-0.181D+00 0.116D+01 + Coeff: -0.328D-02 0.287D-01-0.181D+00 0.116D+01 + Gap= 0.180 Goal= None Shift= 0.000 + RMSDP=5.68D-08 MaxDP=8.79D-07 DE=-5.97D-10 OVMax= 1.08D-06 + + Cycle 5 Pass 1 IDiag 1: + E=-0.814776501141948 Delta-E= -0.000000000002 Rises=F Damp=F + DIIS: error= 2.05D-08 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin=-0.814776501141948 IErMin= 5 ErrMin= 2.05D-08 + ErrMax= 2.05D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.44D-15 BMatP= 4.94D-13 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.458D-03-0.406D-02 0.259D-01-0.219D+00 0.120D+01 + Coeff: 0.458D-03-0.406D-02 0.259D-01-0.219D+00 0.120D+01 + Gap= 0.180 Goal= None Shift= 0.000 + RMSDP=5.88D-09 MaxDP=8.51D-08 DE=-1.54D-12 OVMax= 1.22D-07 + + SCF Done: E(RHF) = -0.814776501142 A.U. after 5 cycles + NFock= 5 Conv=0.59D-08 -V/T= 2.2130 + KE= 6.717287614071D-01 PE=-1.980826749166D+00 EE= 3.363581407689D-01 + Leave Link 502 at Fri Dec 4 13:15:46 2020, MaxMem= 33554432 cpu: 0.3 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) + Range of M.O.s used for correlation: 1 70 + NBasis= 70 NAE= 1 NBE= 1 NFC= 0 NFV= 0 + NROrb= 70 NOA= 1 NOB= 1 NVA= 69 NVB= 69 + + **** Warning!!: The largest alpha MO coefficient is 0.12382832D+02 + + Leave Link 801 at Fri Dec 4 13:15:46 2020, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l914.exe) + RHF ground state + Change in basis so generating new CIS guesses. + MDV= 33554432 DFT=F DoStab=F Mixed=F DoRPA=F DoScal=F NonHer=F + Keep R1, R2, and R3 ints in memory in canonical form, NReq=11207707. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 2485 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Making orbital integer symmetry assigments: + 40 initial guesses have been made. + Convergence on wavefunction: 0.001000000000000 + Davidson Disk Diagonalization: ConvIn= 1.00D-03 SkipCon=T Conv= 1.00D-03. + Max sub-space: 200 roots to seek: 40 dimension of matrix: 138 + Iteration 1 Dimension 40 NMult 0 NNew 40 + CISAX will form 40 AO SS matrices at one time. + NMat= 40 NSing= 40 JSym2X= 0. + New state 7 was old state 8 + New state 8 was old state 7 + Excitation Energies [eV] at current iteration: + Root 1 : 5.234379331431280 + Root 2 : 10.915959269105670 + Root 3 : 11.990943204136850 + Root 4 : 14.943447387241450 + Root 5 : 15.932057559501120 + Root 6 : 15.932057559501200 + Root 7 : 16.237237738003220 + Root 8 : 16.237237738003290 + Root 9 : 18.361346168688230 + Root 10 : 33.150890484666080 + Root 11 : 33.458882480119210 + Root 12 : 48.721453513155670 + Root 13 : 50.391292427774410 + Root 14 : 50.391292427774970 + Root 15 : 51.085360260215560 + Root 16 : 51.085360260216280 + Root 17 : 53.578667253324080 + Root 18 : 56.371476407707070 + Root 19 : 56.371476407707400 + Root 20 : 56.377248451218470 + Root 21 : 56.377248451218500 + Root 22 : 56.393832615572930 + Root 23 : 56.393832615572930 + Root 24 : 56.396259137676080 + Root 25 : 56.396259137676240 + Root 26 : 56.438764836984600 + Root 27 : 57.211549587244010 + Root 28 : 82.497202145233660 + Root 29 : 83.649913993231180 + Root 30 : 118.052151981999400 + Root 31 : 119.379356523335100 + Root 32 : 119.379356523338600 + Root 33 : 120.085292775788600 + Root 34 : 120.085292775794500 + Root 35 : 123.161476084864000 + Root 36 : 162.549821386802400 + Root 37 : 162.549821386802800 + Root 38 : 162.550505705106700 + Root 39 : 162.550505705107100 + Root 40 : 162.551006518181100 + Iteration 2 Dimension 61 NMult 40 NNew 21 + CISAX will form 21 AO SS matrices at one time. + NMat= 21 NSing= 21 JSym2X= 0. + Root 1 has converged. + Root 2 has converged. + Root 3 has converged. + Root 4 has converged. + Root 5 not converged, maximum delta is 0.081451788667326 + Root 6 not converged, maximum delta is 0.081451788667326 + Root 7 not converged, maximum delta is 0.035082615891554 + Root 8 not converged, maximum delta is 0.035082615891554 + Root 9 has converged. + Root 10 has converged. + Excitation Energies [eV] at current iteration: + Root 1 : 5.234344902740633 Change is -0.000034428690647 + Root 2 : 10.915912463476450 Change is -0.000046805629223 + Root 3 : 11.990890324879650 Change is -0.000052879257206 + Root 4 : 14.943440485664390 Change is -0.000006901577060 + Root 5 : 15.932051480105330 Change is -0.000006079395790 + Root 6 : 15.932051480105570 Change is -0.000006079395627 + Root 7 : 16.237230041701190 Change is -0.000007696302032 + Root 8 : 16.237230041701300 Change is -0.000007696301993 + Root 9 : 18.361332151556480 Change is -0.000014017131746 + Root 10 : 33.150773561199190 Change is -0.000116923466893 + Root 11 : 33.458758728093980 Change is -0.000123752025232 + Root 12 : 48.721391435098860 Change is -0.000062078056817 + Root 13 : 50.391228453103480 Change is -0.000063974670925 + Root 14 : 50.391228453103860 Change is -0.000063974671106 + Root 15 : 51.085296332514150 Change is -0.000063927701411 + Root 16 : 51.085296332514790 Change is -0.000063927701484 + Root 17 : 53.578586597153110 Change is -0.000080656170962 + Root 18 : 56.371349740284070 Change is -0.000126667422996 + Root 19 : 56.371349740284360 Change is -0.000126667423044 + Root 20 : 56.377114711777140 Change is -0.000133739441334 + Root 21 : 56.377114711777150 Change is -0.000133739441346 + Root 22 : 56.393695074457940 Change is -0.000137541114988 + Root 23 : 56.393695074457940 Change is -0.000137541114988 + Root 24 : 56.396122894681400 Change is -0.000136242994690 + Root 25 : 56.396122894681400 Change is -0.000136242994847 + Root 26 : 56.438640871814820 Change is -0.000123965169785 + Root 27 : 57.211423282903390 Change is -0.000126304340618 + Root 28 : 82.496539389035480 Change is -0.000662756198187 + Root 29 : 83.649253143284060 Change is -0.000660849947131 + Root 30 : 118.051719698116600 Change is -0.000432283882819 + Root 31 : 119.378920087759400 Change is -0.000436435575743 + Root 32 : 119.378920087763000 Change is -0.000436435575646 + Root 33 : 120.084852478209300 Change is -0.000440297579281 + Root 34 : 120.084852478215200 Change is -0.000440297579330 + Root 35 : 123.161041688582100 Change is -0.000434396281914 + Root 36 : 162.549820848024200 Change is -0.000000538778219 + Root 37 : 162.549820848024600 Change is -0.000000538778267 + Root 38 : 162.550505316367700 Change is -0.000000388738928 + Root 39 : 162.550505316368100 Change is -0.000000388739000 + Root 40 : 162.551006087336200 Change is -0.000000430844796 + Convergence achieved on expansion vectors. + *********************************************************************** + Excited states from singles matrix: + *********************************************************************** + + 1PDM for each excited state written to RWF 633 + Ground to excited state transition densities written to RWF 633 + Ground to excited state transition electric dipole moments (Au): + state X Y Z Dip. S. Osc. + 1 0.0000 0.0000 4.4436 19.7459 2.5322 + 2 0.0000 0.0000 0.0000 0.0000 0.0000 + 3 0.0000 0.0000 0.2543 0.0647 0.0190 + 4 0.0000 0.0000 0.0000 0.0000 0.0000 + 5 1.5039 -0.0071 0.0000 2.2618 0.8828 + 6 0.0071 1.5039 0.0000 2.2618 0.8828 + 7 0.0000 0.0000 0.0000 0.0000 0.0000 + 8 0.0000 0.0000 0.0000 0.0000 0.0000 + 9 0.0000 0.0000 1.0077 1.0155 0.4568 + 10 0.0000 0.0000 0.0000 0.0000 0.0000 + Ground to excited state transition velocity dipole moments (Au): + state X Y Z Dip. S. Osc. + 1 0.0000 0.0000 -0.1125 0.0126 0.0438 + 2 0.0000 0.0000 0.0000 0.0000 0.0000 + 3 0.0000 0.0000 0.1805 0.0326 0.0493 + 4 0.0000 0.0000 0.0000 0.0000 0.0000 + 5 -0.5780 0.0027 0.0000 0.3341 0.3804 + 6 -0.0027 -0.5780 0.0000 0.3341 0.3804 + 7 0.0000 0.0000 0.0000 0.0000 0.0000 + 8 0.0000 0.0000 0.0000 0.0000 0.0000 + 9 0.0000 0.0000 -0.4840 0.2343 0.2315 + 10 0.0000 0.0000 0.0000 0.0000 0.0000 + Ground to excited state transition magnetic dipole moments (Au): + state X Y Z + 1 0.0000 0.0000 0.0000 + 2 0.0000 0.0000 0.0000 + 3 0.0000 0.0000 0.0000 + 4 0.0000 0.0000 0.0000 + 5 -0.0087 -1.8294 0.0000 + 6 1.8294 -0.0087 0.0000 + 7 0.2076 1.7135 0.0000 + 8 -1.7135 0.2076 0.0000 + 9 0.0000 0.0000 0.0000 + 10 0.0000 0.0000 0.0000 + Ground to excited state transition velocity quadrupole moments (Au): + state XX YY ZZ XY XZ YZ + 1 0.0000 0.0000 -0.7120 0.0000 0.0000 0.0000 + 2 -0.7208 -0.7208 0.2602 0.0000 0.0000 0.0000 + 3 0.0000 0.0000 1.1427 0.0000 0.0000 0.0000 + 4 0.2569 0.2569 3.5087 0.0000 0.0000 0.0000 + 5 0.0000 0.0000 0.0000 0.0000 -1.8294 0.0087 + 6 0.0000 0.0000 0.0000 0.0000 -0.0087 -1.8294 + 7 0.0000 0.0000 0.0000 0.0000 1.8707 -0.2267 + 8 0.0000 0.0000 0.0000 0.0000 0.2267 1.8707 + 9 0.0000 0.0000 -3.0641 0.0000 0.0000 0.0000 + 10 0.0800 0.0800 0.2846 0.0000 0.0000 0.0000 + <0|del|b> * + <0|del|b> * + Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss) + state XX YY ZZ R(velocity) E-M Angle + 1 0.0000 0.0000 0.0000 0.0000 90.00 + 2 0.0000 0.0000 0.0000 0.0000 90.00 + 3 0.0000 0.0000 0.0000 0.0000 90.00 + 4 0.0000 0.0000 0.0000 0.0000 90.00 + 5 0.0000 0.0000 0.0000 0.0000 90.00 + 6 0.0000 0.0000 0.0000 0.0000 90.00 + 7 0.0000 0.0000 0.0000 0.0000 90.00 + 8 0.0000 0.0000 0.0000 0.0000 90.00 + 9 0.0000 0.0000 0.0000 0.0000 90.00 + 10 0.0000 0.0000 0.0000 0.0000 90.00 + 1/2[<0|r|b>* + (<0|rxdel|b>*)*] + Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss) + state XX YY ZZ R(length) + 1 0.0000 0.0000 0.0000 0.0000 + 2 0.0000 0.0000 0.0000 0.0000 + 3 0.0000 0.0000 0.0000 0.0000 + 4 0.0000 0.0000 0.0000 0.0000 + 5 9.1995 -9.1995 0.0000 0.0000 + 6 -9.1995 9.1995 0.0000 0.0000 + 7 0.0000 0.0000 0.0000 0.0000 + 8 0.0000 0.0000 0.0000 0.0000 + 9 0.0000 0.0000 0.0000 0.0000 + 10 0.0000 0.0000 0.0000 0.0000 + 1/2[<0|del|b>* + (<0|r|b>*)*] (Au) + state X Y Z Dip. S. Osc.(frdel) + 1 0.0000 0.0000 -0.4998 0.4998 0.3332 + 2 0.0000 0.0000 0.0000 0.0000 0.0000 + 3 0.0000 0.0000 0.0459 -0.0459 -0.0306 + 4 0.0000 0.0000 0.0000 0.0000 0.0000 + 5 -0.8692 0.0000 0.0000 0.8692 0.5795 + 6 0.0000 -0.8692 0.0000 0.8692 0.5795 + 7 0.0000 0.0000 0.0000 0.0000 0.0000 + 8 0.0000 0.0000 0.0000 0.0000 0.0000 + 9 0.0000 0.0000 -0.4878 0.4878 0.3252 + 10 0.0000 0.0000 0.0000 0.0000 0.0000 + + Excitation energies and oscillator strengths: + + Excited state symmetry could not be determined. + Excited State 1: Singlet-?Sym 5.2343 eV 236.87 nm f=2.5322 =0.000 + 1 -> 2 0.69422 + 1 -> 4 -0.12869 + + Excited state symmetry could not be determined. + Excited State 2: Singlet-?Sym 10.9159 eV 113.58 nm f=0.0000 =0.000 + 1 -> 3 0.70515 + + Excited state symmetry could not be determined. + Excited State 3: Singlet-?Sym 11.9909 eV 103.40 nm f=0.0190 =0.000 + 1 -> 2 0.12732 + 1 -> 4 0.69469 + + Excited state symmetry could not be determined. + Excited State 4: Singlet-?Sym 14.9434 eV 82.97 nm f=0.0000 =0.000 + 1 -> 5 0.70516 + + Excited state symmetry could not be determined. + Excited State 5: Singlet-?Sym 15.9321 eV 77.82 nm f=0.8828 =0.000 + 1 -> 6 0.69926 + 1 -> 7 -0.10485 + + Excited state symmetry could not be determined. + Excited State 6: Singlet-?Sym 15.9321 eV 77.82 nm f=0.8828 =0.000 + 1 -> 6 0.10485 + 1 -> 7 0.69926 + + Excited state symmetry could not be determined. + Excited State 7: Singlet-?Sym 16.2372 eV 76.36 nm f=0.0000 =0.000 + 1 -> 8 0.66242 + 1 -> 9 -0.24730 + + Excited state symmetry could not be determined. + Excited State 8: Singlet-?Sym 16.2372 eV 76.36 nm f=0.0000 =0.000 + 1 -> 8 0.24730 + 1 -> 9 0.66242 + + Excited state symmetry could not be determined. + Excited State 9: Singlet-?Sym 18.3613 eV 67.52 nm f=0.4568 =0.000 + 1 -> 10 0.70543 + + Excited state symmetry could not be determined. + Excited State 10: Singlet-?Sym 33.1508 eV 37.40 nm f=0.0000 =0.000 + 1 -> 11 0.70702 + This state for optimization and/or second-order correction. + Total Energy, E(CIS) = 0.403492063631 + Copying the excited state density for this state as the 1-particle RhoCI density. + SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 10 LETran= 190. + Leave Link 914 at Fri Dec 4 13:15:48 2020, MaxMem= 33554432 cpu: 0.6 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) + Windowed orbitals will be sorted by symmetry type. + Range of M.O.s used for correlation: 1 70 + NBasis= 70 NAE= 1 NBE= 1 NFC= 0 NFV= 0 + NROrb= 70 NOA= 1 NOB= 1 NVA= 69 NVB= 69 + + **** Warning!!: The largest alpha MO coefficient is 0.12382832D+02 + + Leave Link 801 at Fri Dec 4 13:15:48 2020, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe) + Closed-shell transformation, MDV= 33554432 ITran=4 ISComp=1. + Semi-Direct transformation. + ModeAB= 2 MOrb= 1 LenV= 33276615 + LASXX= 166635 LTotXX= 166635 LenRXX= 166635 + LTotAB= 173881 MaxLAS= 173950 LenRXY= 173950 + NonZer= 333270 LenScr= 917504 LnRSAI= 0 + LnScr1= 0 LExtra= 0 Total= 1258089 + MaxDsk= -1 SrtSym= F ITran= 4 + DoSDTr: NPSUse= 1 + JobTyp=0 Pass 1: I= 1 to 1. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Complete sort for second half transformation. + Second half transformation complete. + Spin components of T(2) and E(2): + alpha-alpha T2 = 0.0000000000D+00 E2= 0.0000000000D+00 + alpha-beta T2 = 0.2702818129D+00 E2= -0.1158317526D+00 + beta-beta T2 = 0.0000000000D+00 E2= 0.0000000000D+00 + ANorm= 0.1127067794D+01 + E2 = -0.1158317526D+00 EUMP2 = -0.93060825376797D+00 + Leave Link 804 at Fri Dec 4 13:15:48 2020, MaxMem= 33554432 cpu: 0.3 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe) + CIDS: MDV= 33554432. + IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0 + Using DD3R+UMP44R for 1st iteration, S=T. + Using DD4RQ for 2nd and later iterations. + Keep R2 and R3 ints in memory in canonical form, NReq=8119048. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 2485 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Coupled Cluster theory with single and double substitutions + =========================================================== + Iterations= 50 Convergence= 0.100D-07 + Iteration Nr. 1 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + MP4(R+Q)= 0.31307216D-01 + Maximum subspace dimension= 5 + Norm of the A-vectors is 2.6318383D-01 conv= 1.00D-06. + RLE energy= -0.1651183346 + E3= -0.66443267D-01 EUMP3= -0.99705152098D+00 + E4(DQ)= -0.31731669D-01 UMP4(DQ)= -0.10287831902D+01 + E4(SDQ)= -0.44485544D-01 UMP4(SDQ)= -0.10415370651D+01 + VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: + DE(Corr)= -0.15041054 E(Corr)= -0.96518703655 + NORM(A)= 0.13269078D+01 + Iteration Nr. 2 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Norm of the A-vectors is 9.9922741D-02 conv= 1.00D-06. + RLE energy= -0.2027400787 + DE(Corr)= -0.18678886 E(CORR)= -1.0015653564 Delta=-3.64D-02 + NORM(A)= 0.14633285D+01 + Iteration Nr. 3 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Norm of the A-vectors is 1.0485845D-01 conv= 1.00D-06. + RLE energy= -0.1715979176 + DE(Corr)= -0.18358980 E(CORR)= -0.99836629669 Delta= 3.20D-03 + NORM(A)= 0.13374906D+01 + Iteration Nr. 4 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Norm of the A-vectors is 6.9977280D-02 conv= 1.00D-06. + RLE energy= -0.1900673544 + DE(Corr)= -0.18460138 E(CORR)= -0.99937788609 Delta=-1.01D-03 + NORM(A)= 0.14111376D+01 + Iteration Nr. 5 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Norm of the A-vectors is 2.4699863D-02 conv= 1.00D-06. + RLE energy= -0.1851375839 + DE(Corr)= -0.18574115 E(CORR)= -1.0005176481 Delta=-1.14D-03 + NORM(A)= 0.13903358D+01 + Iteration Nr. 6 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Norm of the A-vectors is 2.1040301D-03 conv= 1.00D-06. + RLE energy= -0.1855427904 + DE(Corr)= -0.18549314 E(CORR)= -1.0002696453 Delta= 2.48D-04 + NORM(A)= 0.13920573D+01 + Iteration Nr. 7 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Norm of the A-vectors is 2.9647101D-05 conv= 1.00D-06. + RLE energy= -0.1855285076 + DE(Corr)= -0.18554059 E(CORR)= -1.0003170922 Delta=-4.74D-05 + NORM(A)= 0.13920022D+01 + Iteration Nr. 8 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Norm of the A-vectors is 7.7217065D-05 conv= 1.00D-06. + RLE energy= -0.1855454824 + DE(Corr)= -0.18554258 E(CORR)= -1.0003190763 Delta=-1.98D-06 + NORM(A)= 0.13920706D+01 + Iteration Nr. 9 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Norm of the A-vectors is 1.5199937D-05 conv= 1.00D-06. + RLE energy= -0.1855421651 + DE(Corr)= -0.18554260 E(CORR)= -1.0003190989 Delta=-2.26D-08 + NORM(A)= 0.13920575D+01 + Iteration Nr. 10 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Norm of the A-vectors is 2.8452498D-06 conv= 1.00D-06. + RLE energy= -0.1855426701 + DE(Corr)= -0.18554268 E(CORR)= -1.0003191796 Delta=-8.08D-08 + NORM(A)= 0.13920596D+01 + Iteration Nr. 11 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Norm of the A-vectors is 8.1868099D-08 conv= 1.00D-06. + RLE energy= -0.1855427005 + DE(Corr)= -0.18554269 E(CORR)= -1.0003191865 Delta=-6.86D-09 + NORM(A)= 0.13920597D+01 + CI/CC converged in 11 iterations to DelEn=-6.86D-09 Conv= 1.00D-08 ErrA1= 8.19D-08 Conv= 1.00D-06 + Dominant configurations: + *********************** + Spin Case I J A B Value + AA 1 3 0.164494D+00 + ABAB 1 1 2 2 -0.912379D+00 + ABAB 1 1 2 4 -0.146801D+00 + ABAB 1 1 4 2 -0.146801D+00 + Largest amplitude= 9.12D-01 + + Z-AMPLITUDE ITERATIONS + + + ====================================== + + EOM-CCSD + + ====================================== + + Processing Closed Shell Singlets + + ***************************************************** + Starting Irrep 1 + Dimension of the space: + Singles AA= 69, Singles BB= 69, Doubles AA= 0, + Doubles AB= 4761, Doubles BB= 0, Total= 4830 + EnOnly = T DoTwo = F, DoSame = F, DoRgt = T, DoLft = F, DoTrip = F, + MSek = 10, InMSek = 10, MConv = 10, MaxMI = 200, Conv = 1.00D-05 + + Right Eigenvector. + + Vector Nr. 1 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 2 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 3 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 4 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 5 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 6 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 7 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 8 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 9 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 10 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 10, NOld= 0, NNew= 10 + Right eigenvalues (eV) at iteration 1 + Root 1 = 10.447513681221 + Root 2 = 15.599877548176 + Root 3 = 17.194741704130 + Root 4 = 19.752824550568 + Root 5 = 20.788692058901 + Root 6 = 20.788692058901 + Root 7 = 21.117372034499 + Root 8 = 21.117372034499 + Root 9 = 23.302459142653 + Root 10 = 38.237286128020 + Right complex eigenvalues found among the MSek states: 2 + Norms of the Right Residuals + Root I= 1 Norm= 4.10D-01 Max= 7.74D-02 + Root I= 2 Norm= 4.71D-01 Max= 1.93D-01 + Root I= 3 Norm= 4.85D-01 Max= 1.34D-01 + Root I= 4 Norm= 3.42D-01 Max= 1.51D-01 + Root I= 5 Norm= 3.64D-01 Max= 1.75D-01 + Root I= 6 Norm= 3.64D-01 Max= 1.75D-01 + Root I= 7 Norm= 3.78D-01 Max= 1.61D-01 + Root I= 8 Norm= 3.78D-01 Max= 1.39D-01 + Root I= 9 Norm= 4.07D-01 Max= 1.56D-01 + Root I= 10 Norm= 5.77D-01 Max= 2.06D-01 + Root I= 11 Norm= 8.71D-01 Max= 7.27D-01 + Root I= 12 Norm= 8.71D-01 Max= 6.47D-01 + New vectors created: 12 + + Right Eigenvector. + + Vector Nr. 11 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 12 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 13 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 14 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 15 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 16 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 17 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 18 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 19 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 20 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 21 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 22 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 22, NOld= 10, NNew= 12 + Right eigenvalues (eV) at iteration 2 + Root 1 = 9.043830042101 + Root 2 = 12.033162300203 + Root 3 = 13.204472909505 + Root 4 = 13.524773830236 + Root 5 = 16.447873559753 + Root 6 = 16.447873559753 + Root 7 = 16.682781833561 + Root 8 = 16.773017590766 + Root 9 = 16.773017590766 + Root 10 = 17.397589536652 + Right complex eigenvalues found among the MSek states: 2 + Norms of the Right Residuals + Root I= 1 Norm= 1.48D-01 Max= 4.45D-02 + Root I= 2 Norm= 3.88D-01 Max= 1.25D-01 + Root I= 3 Norm= 1.60D-01 Max= 6.64D-02 + Root I= 4 Norm= 2.26D-01 Max= 9.06D-02 + Root I= 5 Norm= 1.01D-01 Max= 3.31D-02 + Root I= 6 Norm= 1.01D-01 Max= 4.00D-02 + Root I= 7 Norm= 2.14D-01 Max= 4.95D-02 + Root I= 8 Norm= 1.97D-01 Max= 5.33D-02 + Root I= 9 Norm= 2.00D-01 Max= 4.93D-02 + Root I= 10 Norm= 2.51D-01 Max= 8.46D-02 + Root I= 11 Norm= 6.43D-01 Max= 3.68D-01 + Root I= 12 Norm= 6.43D-01 Max= 3.74D-01 + New vectors created: 12 + + Right Eigenvector. + + Vector Nr. 23 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 24 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 25 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 26 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 27 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 28 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 29 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 30 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 31 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 32 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 33 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 34 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 34, NOld= 22, NNew= 12 + Right eigenvalues (eV) at iteration 3 + Root 1 = 8.945832722225 + Root 2 = 9.870821331980 + Root 3 = 12.982869591131 + Root 4 = 13.092273505243 + Root 5 = 16.141257236326 + Root 6 = 16.251566530624 + Root 7 = 16.251566530624 + Root 8 = 16.416284414262 + Root 9 = 16.440239371354 + Root 10 = 16.440239371363 + Right complex eigenvalues found among the MSek states: 2 + Norms of the Right Residuals + Root I= 1 Norm= 2.62D-02 Max= 6.08D-03 + Root I= 2 Norm= 2.63D-01 Max= 5.43D-02 + Root I= 3 Norm= 3.41D-02 Max= 7.29D-03 + Root I= 4 Norm= 4.43D-02 Max= 1.01D-02 + Root I= 5 Norm= 4.40D-02 Max= 7.96D-03 + Root I= 6 Norm= 2.22D-02 Max= 5.53D-03 + Root I= 7 Norm= 2.22D-02 Max= 5.36D-03 + Root I= 8 Norm= 8.09D-02 Max= 1.51D-02 + Root I= 9 Norm= 4.13D-02 Max= 7.69D-03 + Root I= 10 Norm= 4.13D-02 Max= 7.91D-03 + Root I= 11 Norm= 6.19D-01 Max= 3.40D-01 + Root I= 12 Norm= 6.19D-01 Max= 3.32D-01 + New vectors created: 12 + + Right Eigenvector. + + Vector Nr. 35 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 36 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 37 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 38 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 39 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 40 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 41 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 42 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 43 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 44 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 45 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 46 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 46, NOld= 34, NNew= 12 + Right eigenvalues (eV) at iteration 4 + Root 1 = 8.945731878137 + Root 2 = 8.984973918757 + Root 3 = 12.974943095257 + Root 4 = 13.034755233618 + Root 5 = 16.116798534637 + Root 6 = 16.229995934968 + Root 7 = 16.229995934968 + Root 8 = 16.324678729373 + Root 9 = 16.414765539863 + Root 10 = 16.414765539872 + Right complex eigenvalues found among the MSek states: 2 + Norms of the Right Residuals + Root I= 1 Norm= 3.74D-03 Max= 1.00D-03 + Root I= 2 Norm= 5.19D-02 Max= 8.27D-03 + Root I= 3 Norm= 4.89D-03 Max= 1.33D-03 + Root I= 4 Norm= 1.06D-02 Max= 2.31D-03 + Root I= 5 Norm= 8.39D-03 Max= 1.73D-03 + Root I= 6 Norm= 5.98D-03 Max= 1.16D-03 + Root I= 7 Norm= 5.98D-03 Max= 1.30D-03 + Root I= 8 Norm= 1.97D-02 Max= 4.26D-03 + Root I= 9 Norm= 1.22D-02 Max= 2.21D-03 + Root I= 10 Norm= 1.22D-02 Max= 2.29D-03 + Root I= 11 Norm= 7.32D-01 Max= 3.90D-01 + Root I= 12 Norm= 7.32D-01 Max= 3.98D-01 + New vectors created: 12 + + Right Eigenvector. + + Vector Nr. 47 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 48 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 49 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 50 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 51 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 52 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 53 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 54 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 55 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 56 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 57 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 58 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 58, NOld= 46, NNew= 12 + Right eigenvalues (eV) at iteration 5 + Root 1 = 8.945867002032 + Root 2 = 8.968792867372 + Root 3 = 12.973666417792 + Root 4 = 13.025978633266 + Root 5 = 16.110230259530 + Root 6 = 16.228016364904 + Root 7 = 16.228016364904 + Root 8 = 16.307673988563 + Root 9 = 16.401868461114 + Root 10 = 16.401868461126 + Right complex eigenvalues found among the MSek states: 2 + Norms of the Right Residuals + Root I= 1 Norm= 5.53D-04 Max= 8.25D-05 + Root I= 2 Norm= 6.08D-03 Max= 8.71D-04 + Root I= 3 Norm= 6.70D-04 Max= 1.28D-04 + Root I= 4 Norm= 2.31D-03 Max= 4.86D-04 + Root I= 5 Norm= 2.16D-03 Max= 3.36D-04 + Root I= 6 Norm= 8.29D-04 Max= 1.37D-04 + Root I= 7 Norm= 8.29D-04 Max= 1.38D-04 + Root I= 8 Norm= 5.82D-03 Max= 9.54D-04 + Root I= 9 Norm= 2.29D-03 Max= 4.34D-04 + Root I= 10 Norm= 2.29D-03 Max= 4.02D-04 + Root I= 11 Norm= 6.17D-01 Max= 2.93D-01 + Root I= 12 Norm= 6.17D-01 Max= 2.88D-01 + New vectors created: 12 + + Right Eigenvector. + + Vector Nr. 59 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 60 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 61 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 62 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 63 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 64 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 65 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 66 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 67 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 68 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 69 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 70 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 70, NOld= 58, NNew= 12 + Right eigenvalues (eV) at iteration 6 + Root 1 = 8.945846974278 + Root 2 = 8.970670627856 + Root 3 = 12.973500828921 + Root 4 = 13.024886847610 + Root 5 = 16.109513742995 + Root 6 = 16.227926756971 + Root 7 = 16.227926756971 + Root 8 = 16.303302376286 + Root 9 = 16.401495657878 + Root 10 = 16.401495657878 + Norms of the Right Residuals + Root I= 1 Norm= 5.45D-05 Max= 8.41D-06 + Root I= 2 Norm= 8.20D-04 Max= 1.68D-04 + Root I= 3 Norm= 8.37D-05 Max= 1.35D-05 + Root I= 4 Norm= 3.38D-04 Max= 7.57D-05 + Root I= 5 Norm= 3.62D-04 Max= 5.74D-05 + Root I= 6 Norm= 8.09D-05 Max= 1.35D-05 + Root I= 7 Norm= 8.09D-05 Max= 1.22D-05 + Root I= 8 Norm= 9.11D-04 Max= 2.29D-04 + Root I= 9 Norm= 2.52D-04 Max= 4.36D-05 + Root I= 10 Norm= 2.55D-04 Max= 3.95D-05 + New vectors created: 10 + + Right Eigenvector. + + Vector Nr. 71 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 72 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 73 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 74 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 75 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 76 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 77 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 78 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 79 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 80 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 80, NOld= 70, NNew= 10 + Right eigenvalues (eV) at iteration 7 + Root 1 = 8.945845628461 + Root 2 = 8.970685149165 + Root 3 = 12.973482722477 + Root 4 = 13.024858218985 + Root 5 = 16.109482084603 + Root 6 = 16.227949692301 + Root 7 = 16.227949692301 + Root 8 = 16.303306683673 + Root 9 = 16.401492523522 + Root 10 = 16.401492523571 + Norms of the Right Residuals + Root I= 1 Norm= 5.60D-06 Max= 1.09D-06 + Root I= 2 Norm= 1.24D-04 Max= 2.34D-05 + Root I= 3 Norm= 8.87D-06 Max= 1.94D-06 + Root I= 4 Norm= 5.28D-05 Max= 1.45D-05 + Root I= 5 Norm= 4.22D-05 Max= 5.88D-06 + Root I= 6 Norm= 2.28D-05 Max= 3.90D-06 + Root I= 7 Norm= 2.28D-05 Max= 4.12D-06 + Root I= 8 Norm= 1.65D-04 Max= 4.15D-05 + Root I= 9 Norm= 5.39D-05 Max= 7.29D-06 + Root I= 10 Norm= 5.39D-05 Max= 6.58D-06 + New vectors created: 9 + + Right Eigenvector. + + Vector Nr. 81 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 82 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 83 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 84 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 85 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 86 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 87 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 88 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 89 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 89, NOld= 80, NNew= 9 + Right eigenvalues (eV) at iteration 8 + Root 1 = 8.945845664291 + Root 2 = 8.970678109633 + Root 3 = 12.973483403850 + Root 4 = 13.024868703607 + Root 5 = 16.109472916311 + Root 6 = 16.227953326352 + Root 7 = 16.227953326352 + Root 8 = 16.303299224367 + Root 9 = 16.401488983009 + Root 10 = 16.401488983153 + Norms of the Right Residuals + Root I= 1 Norm= 2.57D-06 Max= 4.94D-07 + Root I= 2 Norm= 1.38D-05 Max= 1.94D-06 + Root I= 3 Norm= 1.10D-06 Max= 2.42D-07 + Root I= 4 Norm= 6.56D-06 Max= 9.62D-07 + Root I= 5 Norm= 4.95D-06 Max= 1.01D-06 + Root I= 6 Norm= 3.48D-06 Max= 6.60D-07 + Root I= 7 Norm= 3.50D-06 Max= 6.87D-07 + Root I= 8 Norm= 2.36D-05 Max= 4.18D-06 + Root I= 9 Norm= 4.14D-06 Max= 6.58D-07 + Root I= 10 Norm= 4.13D-06 Max= 6.09D-07 + New vectors created: 8 + + Right Eigenvector. + + Vector Nr. 90 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 91 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 92 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 93 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 94 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 95 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 96 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 97 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 97, NOld= 89, NNew= 8 + Right eigenvalues (eV) at iteration 9 + Root 1 = 8.945845663776 + Root 2 = 8.970677890216 + Root 3 = 12.973483431862 + Root 4 = 13.024869054692 + Root 5 = 16.109472416336 + Root 6 = 16.227953098569 + Root 7 = 16.227953099422 + Root 8 = 16.303299046099 + Root 9 = 16.401488410929 + Root 10 = 16.401488411250 + Norms of the Right Residuals + Root I= 1 Norm= 2.57D-06 Max= 4.89D-07 + Root I= 2 Norm= 1.11D-06 Max= 1.59D-07 + Root I= 3 Norm= 1.06D-06 Max= 2.13D-07 + Root I= 4 Norm= 7.22D-07 Max= 1.20D-07 + Root I= 5 Norm= 4.71D-07 Max= 9.92D-08 + Root I= 6 Norm= 4.42D-07 Max= 8.95D-08 + Root I= 7 Norm= 4.50D-07 Max= 8.62D-08 + Root I= 8 Norm= 3.08D-06 Max= 6.75D-07 + Root I= 9 Norm= 7.99D-07 Max= 1.44D-07 + Root I= 10 Norm= 7.94D-07 Max= 1.60D-07 + New vectors created: 4 + + Right Eigenvector. + + Vector Nr. 98 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 99 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 100 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 101 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 101, NOld= 97, NNew= 4 + Right eigenvalues (eV) at iteration 10 + Root 1 = 8.945845663776 + Root 2 = 8.970677890216 + Root 3 = 12.973483431862 + Root 4 = 13.024869054692 + Root 5 = 16.109472416336 + Root 6 = 16.227953116030 + Root 7 = 16.227953116030 + Root 8 = 16.303299046099 + Root 9 = 16.401488316322 + Root 10 = 16.401488317868 + Norms of the Right Residuals + Root I= 1 Norm= 2.57D-06 Max= 4.89D-07 + Root I= 2 Norm= 1.11D-06 Max= 1.59D-07 + Root I= 3 Norm= 1.06D-06 Max= 2.13D-07 + Root I= 4 Norm= 7.22D-07 Max= 1.20D-07 + Root I= 5 Norm= 4.71D-07 Max= 9.92D-08 + Root I= 6 Norm= 2.36D-07 Max= 3.15D-08 + Root I= 7 Norm= 2.59D-07 Max= 3.15D-08 + Root I= 8 Norm= 3.08D-06 Max= 6.75D-07 + Root I= 9 Norm= 2.12D-07 Max= 3.11D-08 + Root I= 10 Norm= 2.42D-07 Max= 3.56D-08 + New vectors created: 4 + + Right Eigenvector. + + Vector Nr. 102 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 103 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 104 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 105 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 105, NOld= 101, NNew= 4 + Right eigenvalues (eV) at iteration 11 + Root 1 = 8.945845663776 + Root 2 = 8.970677890216 + Root 3 = 12.973483431862 + Root 4 = 13.024869054692 + Root 5 = 16.109472416336 + Root 6 = 16.227953105872 + Root 7 = 16.227953113049 + Root 8 = 16.303299046099 + Root 9 = 16.401488310890 + Root 10 = 16.401488312260 + Norms of the Right Residuals + Root I= 1 Norm= 2.57D-06 Max= 4.89D-07 + Root I= 2 Norm= 1.11D-06 Max= 1.59D-07 + Root I= 3 Norm= 1.06D-06 Max= 2.13D-07 + Root I= 4 Norm= 7.22D-07 Max= 1.20D-07 + Root I= 5 Norm= 4.71D-07 Max= 9.92D-08 + Root I= 6 Norm= 1.04D-07 Max= 1.13D-08 + Root I= 7 Norm= 1.60D-07 Max= 3.40D-08 + Root I= 8 Norm= 3.08D-06 Max= 6.75D-07 + Root I= 9 Norm= 1.52D-07 Max= 2.27D-08 + Root I= 10 Norm= 1.61D-07 Max= 1.95D-08 + New vectors created: 3 + + Right Eigenvector. + + Vector Nr. 106 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 107 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 108 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 108, NOld= 105, NNew= 3 + Right eigenvalues (eV) at iteration 12 + Root 1 = 8.945845663776 + Root 2 = 8.970677890216 + Root 3 = 12.973483431862 + Root 4 = 13.024869054692 + Root 5 = 16.109472416336 + Root 6 = 16.227953106399 + Root 7 = 16.227953106399 + Root 8 = 16.303299046099 + Root 9 = 16.401488312576 + Root 10 = 16.401488313310 + Norms of the Right Residuals + Root I= 1 Norm= 2.57D-06 Max= 4.89D-07 + Root I= 2 Norm= 1.11D-06 Max= 1.59D-07 + Root I= 3 Norm= 1.06D-06 Max= 2.13D-07 + Root I= 4 Norm= 7.22D-07 Max= 1.20D-07 + Root I= 5 Norm= 4.71D-07 Max= 9.92D-08 + Root I= 6 Norm= 1.60D-07 Max= 2.03D-08 + Root I= 7 Norm= 1.45D-07 Max= 1.74D-08 + Root I= 8 Norm= 3.08D-06 Max= 6.75D-07 + Root I= 9 Norm= 2.08D-07 Max= 2.74D-08 + Root I= 10 Norm= 2.09D-07 Max= 3.19D-08 + New vectors created: 4 + + Right Eigenvector. + + Vector Nr. 109 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 110 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 111 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 112 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 112, NOld= 108, NNew= 4 + Right eigenvalues (eV) at iteration 13 + Root 1 = 8.945845663776 + Root 2 = 8.970677890216 + Root 3 = 12.973483431862 + Root 4 = 13.024869054692 + Root 5 = 16.109472416336 + Root 6 = 16.227953106131 + Root 7 = 16.227953106131 + Root 8 = 16.303299046099 + Root 9 = 16.401488311997 + Root 10 = 16.401488314311 + Norms of the Right Residuals + Root I= 1 Norm= 2.57D-06 Max= 4.89D-07 + Root I= 2 Norm= 1.11D-06 Max= 1.59D-07 + Root I= 3 Norm= 1.06D-06 Max= 2.13D-07 + Root I= 4 Norm= 7.22D-07 Max= 1.20D-07 + Root I= 5 Norm= 4.71D-07 Max= 9.92D-08 + Root I= 6 Norm= 1.00D-07 Max= 1.06D-08 + Root I= 7 Norm= 1.39D-07 Max= 1.36D-08 + Root I= 8 Norm= 3.08D-06 Max= 6.75D-07 + Root I= 9 Norm= 1.29D-07 Max= 1.90D-08 + Root I= 10 Norm= 1.31D-07 Max= 1.81D-08 + New vectors created: 0 + Final Eigenvalues for Irrep 1: + Root Hartree eV nm + 1 0.328753793252 8.945845663776 138.594149957279 + 2 0.329666360822 8.970677890216 138.210499874508 + 3 0.476766764174 12.973483431862 95.567384190360 + 4 0.478655151148 13.024869054692 95.190352410749 + 5 0.592012243807 16.109472416336 76.963530733801 + 6 0.596366329229 16.227953106131 76.401618079088 + 7 0.596366329229 16.227953106131 76.401618079088 + 8 0.599135241695 16.303299046099 76.048526860377 + 9 0.602743630978 16.401488311997 75.593254211762 + 10 0.602743631063 16.401488314311 75.593254201097 + + ============================================== + + EOM-CCSD transition properties + + ============================================== + + Excitation energies and oscillator strengths: + + ---------------------------------------------- + Excited State 1: Singlet-A 8.9458 eV 138.59 nm f=? + Right Eigenvector + Alpha Singles Amplitudes + I SymI A SymA Value + 1 1 2 1 -0.638276 + Beta Singles Amplitudes + I SymI A SymA Value + 1 1 2 1 -0.638276 + Alpha-Beta Doubles Amplitudes + I SymI J SymJ A SymA B SymB Value + 1 1 1 1 2 1 3 1 0.278460 + 1 1 1 1 3 1 2 1 0.278460 + + ---------------------------------------------- + Excited State 2: Singlet-A 8.9707 eV 138.21 nm f=? + Right Eigenvector + Alpha Singles Amplitudes + I SymI A SymA Value + 1 1 3 1 -0.224872 + Beta Singles Amplitudes + I SymI A SymA Value + 1 1 3 1 -0.224872 + Alpha-Beta Doubles Amplitudes + I SymI J SymJ A SymA B SymB Value + 1 1 1 1 2 1 2 1 0.936282 + + ---------------------------------------------- + Excited State 3: Singlet-A 12.9735 eV 95.57 nm f=? + Right Eigenvector + Alpha Singles Amplitudes + I SymI A SymA Value + 1 1 4 1 -0.516411 + Beta Singles Amplitudes + I SymI A SymA Value + 1 1 4 1 -0.516411 + Alpha-Beta Doubles Amplitudes + I SymI J SymJ A SymA B SymB Value + 1 1 1 1 2 1 3 1 0.445328 + 1 1 1 1 2 1 5 1 -0.117688 + 1 1 1 1 3 1 2 1 0.445328 + 1 1 1 1 5 1 2 1 -0.117688 + + ---------------------------------------------- + Excited State 4: Singlet-A 13.0249 eV 95.19 nm f=? + Right Eigenvector + Alpha Singles Amplitudes + I SymI A SymA Value + 1 1 3 1 0.468549 + Beta Singles Amplitudes + I SymI A SymA Value + 1 1 3 1 0.468549 + Alpha-Beta Doubles Amplitudes + I SymI J SymJ A SymA B SymB Value + 1 1 1 1 2 1 2 1 0.274790 + 1 1 1 1 2 1 4 1 -0.459289 + 1 1 1 1 4 1 2 1 -0.459289 + 1 1 1 1 4 1 4 1 -0.167396 + + ---------------------------------------------- + Excited State 5: Singlet-A 16.1095 eV 76.96 nm f=? + Right Eigenvector + Alpha Singles Amplitudes + I SymI A SymA Value + 1 1 2 1 -0.116821 + 1 1 4 1 -0.145073 + 1 1 10 1 0.379015 + Beta Singles Amplitudes + I SymI A SymA Value + 1 1 2 1 -0.116821 + 1 1 4 1 -0.145073 + 1 1 10 1 0.379015 + Alpha-Beta Doubles Amplitudes + I SymI J SymJ A SymA B SymB Value + 1 1 1 1 2 1 3 1 -0.234293 + 1 1 1 1 2 1 5 1 -0.507098 + 1 1 1 1 3 1 2 1 -0.234293 + 1 1 1 1 5 1 2 1 -0.507098 + + ---------------------------------------------- + Excited State 6: Singlet-A 16.2280 eV 76.40 nm f=? + Right Eigenvector + Alpha Singles Amplitudes + I SymI A SymA Value + 1 1 9 1 0.490018 + Beta Singles Amplitudes + I SymI A SymA Value + 1 1 9 1 0.490018 + Alpha-Beta Doubles Amplitudes + I SymI J SymJ A SymA B SymB Value + 1 1 1 1 2 1 7 1 -0.494903 + 1 1 1 1 7 1 2 1 -0.494903 + + ---------------------------------------------- + Excited State 7: Singlet-A 16.2280 eV 76.40 nm f=? + Right Eigenvector + Alpha Singles Amplitudes + I SymI A SymA Value + 1 1 8 1 0.475906 + 1 1 9 1 -0.139898 + Beta Singles Amplitudes + I SymI A SymA Value + 1 1 8 1 0.475906 + 1 1 9 1 -0.139898 + Alpha-Beta Doubles Amplitudes + I SymI J SymJ A SymA B SymB Value + 1 1 1 1 2 1 6 1 -0.486663 + 1 1 1 1 6 1 2 1 -0.486663 + + ---------------------------------------------- + Excited State 8: Singlet-A 16.3033 eV 76.05 nm f=? + Right Eigenvector + Alpha Singles Amplitudes + I SymI A SymA Value + 1 1 3 1 -0.211264 + 1 1 5 1 -0.519628 + Beta Singles Amplitudes + I SymI A SymA Value + 1 1 3 1 -0.211264 + 1 1 5 1 -0.519628 + Alpha-Beta Doubles Amplitudes + I SymI J SymJ A SymA B SymB Value + 1 1 1 1 2 1 2 1 -0.191170 + 1 1 1 1 2 1 4 1 -0.184598 + 1 1 1 1 2 1 10 1 0.354015 + 1 1 1 1 4 1 2 1 -0.184598 + 1 1 1 1 10 1 2 1 0.354015 + + ---------------------------------------------- + Excited State 9: Singlet-A 16.4015 eV 75.59 nm f=? + Right Eigenvector + Alpha Singles Amplitudes + I SymI A SymA Value + 1 1 7 1 -0.516217 + Beta Singles Amplitudes + I SymI A SymA Value + 1 1 7 1 -0.516217 + Alpha-Beta Doubles Amplitudes + I SymI J SymJ A SymA B SymB Value + 1 1 1 1 2 1 9 1 0.472867 + 1 1 1 1 9 1 2 1 0.472867 + + ---------------------------------------------- + Excited State 10: Singlet-A 16.4015 eV 75.59 nm f=? + Right Eigenvector + Alpha Singles Amplitudes + I SymI A SymA Value + 1 1 6 1 0.488559 + 1 1 7 1 -0.172045 + Beta Singles Amplitudes + I SymI A SymA Value + 1 1 6 1 0.488559 + 1 1 7 1 -0.172045 + Alpha-Beta Doubles Amplitudes + I SymI J SymJ A SymA B SymB Value + 1 1 1 1 2 1 8 1 -0.429609 + 1 1 1 1 2 1 9 1 0.197645 + 1 1 1 1 8 1 2 1 -0.429609 + 1 1 1 1 9 1 2 1 0.197645 + Total Energy, E(EOM-CCSD) = -0.397575555428 + SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=2 NState= 10 LETran= 350. + Discarding MO integrals. + Leave Link 913 at Fri Dec 4 13:16:26 2020, MaxMem= 33554432 cpu: 6.9 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l108.exe) + Variable Step Value + -------- ---- ----------- + 1 58 6.425069 + Leave Link 108 at Fri Dec 4 13:16:26 2020, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe) + --------------------------------------------------------------------------------------------------- + Z-MATRIX (ANGSTROMS AND DEGREES) + CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J + --------------------------------------------------------------------------------------------------- + 1 1 H + 2 2 H 1 3.400000( 1) + --------------------------------------------------------------------------------------------------- + Z-Matrix orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 0.000000 0.000000 3.400000 + --------------------------------------------------------------------- + Symmetry turned off by external request. + Stoichiometry H2 + Framework group D*H[C*(H.H)] + Deg. of freedom 1 + Full point group D*H NOp 8 + Rotational constants (GHZ): 0.0000000 86.7569378 86.7569378 + Leave Link 202 at Fri Dec 4 13:16:26 2020, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) + Standard basis: CC-pVQZ (6D, 10F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + 70 basis functions, 74 primitive gaussians, 70 cartesian basis functions + 1 alpha electrons 1 beta electrons + nuclear repulsion energy 0.1556403555 Hartrees. + IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 + IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 + NAtoms= 2 NActive= 2 NUniq= 2 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 1 integral format. + Two-electron integral symmetry is turned off. + Leave Link 301 at Fri Dec 4 13:16:27 2020, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + NBasis= 70 RedAO= T EigKep= 1.78D-03 NBF= 70 + NBsUse= 70 1.00D-06 EigRej= -1.00D+00 NBFU= 70 + Leave Link 302 at Fri Dec 4 13:16:27 2020, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l308.exe) + Leave Link 308 at Fri Dec 4 13:16:27 2020, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Fri Dec 4 13:16:27 2020, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) + Initial guess from the checkpoint file: "./Gau-33080.chk" + B after Tr= 0.000000 0.000000 0.047243 + Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. + Guess basis will be translated and rotated to current coordinates. + JPrj=2 DoOrth=T DoCkMO=T. + Generating alternative initial guess. + ExpMin= 8.99D-02 ExpMax= 8.26D+01 ExpMxC= 8.26D+01 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 + Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Harris En=-0.940677527649176 + Leave Link 401 at Fri Dec 4 13:16:28 2020, MaxMem= 33554432 cpu: 0.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe) + Closed shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + Two-electron integral symmetry not used. + Keep R1 ints in memory in canonical form, NReq=5071328. + IVT= 34094 IEndB= 34094 NGot= 33554432 MDV= 30431484 + LenX= 30431484 LenY= 30426143 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 2485 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + + Cycle 1 Pass 1 IDiag 1: + E=-0.812479969799158 + DIIS: error= 1.94D-04 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin=-0.812479969799158 IErMin= 1 ErrMin= 1.94D-04 + ErrMax= 1.94D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.59D-07 BMatP= 4.59D-07 + IDIUse=3 WtCom= 9.98D-01 WtEn= 1.94D-03 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 1.200 Goal= None Shift= 0.000 + RMSDP=3.75D-05 MaxDP=7.84D-04 OVMax= 9.10D-04 + + Cycle 2 Pass 1 IDiag 1: + E=-0.812481315395515 Delta-E= -0.000001345596 Rises=F Damp=F + DIIS: error= 2.79D-05 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin=-0.812481315395515 IErMin= 2 ErrMin= 2.79D-05 + ErrMax= 2.79D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.66D-08 BMatP= 4.59D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.188D+00 0.119D+01 + Coeff: -0.188D+00 0.119D+01 + Gap= 0.177 Goal= None Shift= 0.000 + RMSDP=1.03D-05 MaxDP=2.16D-04 DE=-1.35D-06 OVMax= 2.34D-04 + + Cycle 3 Pass 1 IDiag 1: + E=-0.812481378887789 Delta-E= -0.000000063492 Rises=F Damp=F + DIIS: error= 3.04D-06 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin=-0.812481378887789 IErMin= 3 ErrMin= 3.04D-06 + ErrMax= 3.04D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.60D-10 BMatP= 1.66D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.258D-01-0.210D+00 0.118D+01 + Coeff: 0.258D-01-0.210D+00 0.118D+01 + Gap= 0.177 Goal= None Shift= 0.000 + RMSDP=1.08D-06 MaxDP=2.22D-05 DE=-6.35D-08 OVMax= 2.16D-05 + + Cycle 4 Pass 1 IDiag 1: + E=-0.812481379384275 Delta-E= -0.000000000496 Rises=F Damp=F + DIIS: error= 1.60D-07 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin=-0.812481379384275 IErMin= 4 ErrMin= 1.60D-07 + ErrMax= 1.60D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.27D-13 BMatP= 1.60D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.348D-02 0.299D-01-0.189D+00 0.116D+01 + Coeff: -0.348D-02 0.299D-01-0.189D+00 0.116D+01 + Gap= 0.177 Goal= None Shift= 0.000 + RMSDP=5.42D-08 MaxDP=8.22D-07 DE=-4.96D-10 OVMax= 1.03D-06 + + Cycle 5 Pass 1 IDiag 1: + E=-0.812481379385642 Delta-E= -0.000000000001 Rises=F Damp=F + DIIS: error= 1.84D-08 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin=-0.812481379385642 IErMin= 5 ErrMin= 1.84D-08 + ErrMax= 1.84D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.70D-15 BMatP= 4.27D-13 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.471D-03-0.408D-02 0.260D-01-0.215D+00 0.119D+01 + Coeff: 0.471D-03-0.408D-02 0.260D-01-0.215D+00 0.119D+01 + Gap= 0.177 Goal= None Shift= 0.000 + RMSDP=5.44D-09 MaxDP=7.82D-08 DE=-1.37D-12 OVMax= 1.13D-07 + + SCF Done: E(RHF) = -0.812481379386 A.U. after 5 cycles + NFock= 5 Conv=0.54D-08 -V/T= 2.2066 + KE= 6.733599300013D-01 PE=-1.976436353882D+00 EE= 3.349546890273D-01 + Leave Link 502 at Fri Dec 4 13:16:29 2020, MaxMem= 33554432 cpu: 0.3 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) + Range of M.O.s used for correlation: 1 70 + NBasis= 70 NAE= 1 NBE= 1 NFC= 0 NFV= 0 + NROrb= 70 NOA= 1 NOB= 1 NVA= 69 NVB= 69 + + **** Warning!!: The largest alpha MO coefficient is 0.12377958D+02 + + Leave Link 801 at Fri Dec 4 13:16:30 2020, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l914.exe) + RHF ground state + Change in basis so generating new CIS guesses. + MDV= 33554432 DFT=F DoStab=F Mixed=F DoRPA=F DoScal=F NonHer=F + Keep R1, R2, and R3 ints in memory in canonical form, NReq=11207707. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 2485 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Making orbital integer symmetry assigments: + 40 initial guesses have been made. + Convergence on wavefunction: 0.001000000000000 + Davidson Disk Diagonalization: ConvIn= 1.00D-03 SkipCon=T Conv= 1.00D-03. + Max sub-space: 200 roots to seek: 40 dimension of matrix: 138 + Iteration 1 Dimension 40 NMult 0 NNew 40 + CISAX will form 40 AO SS matrices at one time. + NMat= 40 NSing= 40 JSym2X= 0. + New state 5 was old state 6 + New state 6 was old state 5 + New state 7 was old state 8 + New state 8 was old state 7 + Excitation Energies [eV] at current iteration: + Root 1 : 5.223077897640552 + Root 2 : 10.854974767058290 + Root 3 : 11.977940792275570 + Root 4 : 15.043448615730690 + Root 5 : 15.937360430511410 + Root 6 : 15.937360430511530 + Root 7 : 16.195012091158330 + Root 8 : 16.195012091158490 + Root 9 : 18.160198482311930 + Root 10 : 33.198552288942760 + Root 11 : 33.393403739029370 + Root 12 : 48.789101093219180 + Root 13 : 50.414196617241740 + Root 14 : 50.414196617242860 + Root 15 : 51.030343873705500 + Root 16 : 51.030343873705720 + Root 17 : 53.480781549092090 + Root 18 : 56.357285152607360 + Root 19 : 56.357285152607370 + Root 20 : 56.358093298800060 + Root 21 : 56.358093298800490 + Root 22 : 56.377831139043540 + Root 23 : 56.377831139043590 + Root 24 : 56.380290458872500 + Root 25 : 56.380290458872530 + Root 26 : 56.417820403583860 + Root 27 : 56.999119465165580 + Root 28 : 82.573471012160980 + Root 29 : 83.553669944686050 + Root 30 : 118.021500207403800 + Root 31 : 119.399348517993000 + Root 32 : 119.399348517994700 + Root 33 : 120.031496824870700 + Root 34 : 120.031496824872600 + Root 35 : 122.951744339720100 + Root 36 : 162.535771589208300 + Root 37 : 162.535771589208800 + Root 38 : 162.536387343541800 + Root 39 : 162.536387343542000 + Root 40 : 162.536470422988400 + Iteration 2 Dimension 61 NMult 40 NNew 21 + CISAX will form 21 AO SS matrices at one time. + NMat= 21 NSing= 21 JSym2X= 0. + Root 1 has converged. + Root 2 has converged. + Root 3 has converged. + Root 4 has converged. + Root 5 not converged, maximum delta is 0.196291794131366 + Root 6 not converged, maximum delta is 0.196291794131366 + New state 7 was old state 8 + Root 7 not converged, maximum delta is 0.236337602967210 + New state 8 was old state 7 + Root 8 not converged, maximum delta is 0.236337602967210 + Root 9 has converged. + Root 10 has converged. + Excitation Energies [eV] at current iteration: + Root 1 : 5.223043686487315 Change is -0.000034211153238 + Root 2 : 10.854928276066630 Change is -0.000046490991665 + Root 3 : 11.977887688887720 Change is -0.000053103387849 + Root 4 : 15.043441785564410 Change is -0.000006830166280 + Root 5 : 15.937354384300560 Change is -0.000006046210850 + Root 6 : 15.937354384300830 Change is -0.000006046210702 + Root 7 : 16.195004446335560 Change is -0.000007644822928 + Root 8 : 16.195004446335580 Change is -0.000007644822752 + Root 9 : 18.160184355863000 Change is -0.000014126448937 + Root 10 : 33.198434806843030 Change is -0.000117482099732 + Root 11 : 33.393279900566980 Change is -0.000123838462391 + Root 12 : 48.789038679578730 Change is -0.000062413640444 + Root 13 : 50.414132510709550 Change is -0.000064106532192 + Root 14 : 50.414132510710660 Change is -0.000064106532198 + Root 15 : 51.030279911938120 Change is -0.000063961767371 + Root 16 : 51.030279911938470 Change is -0.000063961767256 + Root 17 : 53.480704034175530 Change is -0.000077514916561 + Root 18 : 56.357157482101990 Change is -0.000127670505369 + Root 19 : 56.357157482102050 Change is -0.000127670505321 + Root 20 : 56.357959027644520 Change is -0.000134271155540 + Root 21 : 56.357959027644920 Change is -0.000134271155577 + Root 22 : 56.377693392589390 Change is -0.000137746454201 + Root 23 : 56.377693392589490 Change is -0.000137746454044 + Root 24 : 56.380153926364160 Change is -0.000136532508370 + Root 25 : 56.380153926364210 Change is -0.000136532508298 + Root 26 : 56.417695514910900 Change is -0.000124888672968 + Root 27 : 56.998990223602730 Change is -0.000129241562843 + Root 28 : 82.572806456323970 Change is -0.000664555837008 + Root 29 : 83.553006382303660 Change is -0.000663562382388 + Root 30 : 118.021066768654100 Change is -0.000433438749707 + Root 31 : 119.398910803446400 Change is -0.000437714546611 + Root 32 : 119.398910803448100 Change is -0.000437714546660 + Root 33 : 120.031055385975300 Change is -0.000441438895435 + Root 34 : 120.031055385977300 Change is -0.000441438895387 + Root 35 : 122.951308407211800 Change is -0.000435932508294 + Root 36 : 162.535771099449100 Change is -0.000000489759199 + Root 37 : 162.535771099449700 Change is -0.000000489759102 + Root 38 : 162.536386983316600 Change is -0.000000360225267 + Root 39 : 162.536386983316700 Change is -0.000000360225243 + Root 40 : 162.536470031325600 Change is -0.000000391662817 + Convergence achieved on expansion vectors. + *********************************************************************** + Excited states from singles matrix: + *********************************************************************** + + 1PDM for each excited state written to RWF 633 + Ground to excited state transition densities written to RWF 633 + Ground to excited state transition electric dipole moments (Au): + state X Y Z Dip. S. Osc. + 1 0.0000 0.0000 4.5064 20.3073 2.5986 + 2 0.0000 0.0000 0.0000 0.0000 0.0000 + 3 0.0000 0.0000 0.2692 0.0725 0.0213 + 4 0.0000 0.0000 0.0000 0.0000 0.0000 + 5 1.4750 -0.2895 0.0000 2.2595 0.8822 + 6 0.2895 1.4750 0.0000 2.2595 0.8822 + 7 0.0000 0.0000 0.0000 0.0000 0.0000 + 8 0.0000 0.0000 0.0000 0.0000 0.0000 + 9 0.0000 0.0000 1.0367 1.0748 0.4782 + 10 0.0000 0.0000 0.0000 0.0000 0.0000 + Ground to excited state transition velocity dipole moments (Au): + state X Y Z Dip. S. Osc. + 1 0.0000 0.0000 -0.1075 0.0115 0.0401 + 2 0.0000 0.0000 0.0000 0.0000 0.0000 + 3 0.0000 0.0000 0.1809 0.0327 0.0496 + 4 0.0000 0.0000 0.0000 0.0000 0.0000 + 5 -0.5671 0.1113 0.0000 0.3339 0.3801 + 6 -0.1113 -0.5671 0.0000 0.3339 0.3801 + 7 0.0000 0.0000 0.0000 0.0000 0.0000 + 8 0.0000 0.0000 0.0000 0.0000 0.0000 + 9 0.0000 0.0000 -0.4870 0.2372 0.2369 + 10 0.0000 0.0000 0.0000 0.0000 0.0000 + Ground to excited state transition magnetic dipole moments (Au): + state X Y Z + 1 0.0000 0.0000 0.0000 + 2 0.0000 0.0000 0.0000 + 3 0.0000 0.0000 0.0000 + 4 0.0000 0.0000 0.0000 + 5 -0.3576 -1.8217 0.0000 + 6 1.8217 -0.3576 0.0000 + 7 -0.8166 1.5561 0.0000 + 8 1.5561 0.8166 0.0000 + 9 0.0000 0.0000 0.0000 + 10 0.0000 0.0000 0.0000 + Ground to excited state transition velocity quadrupole moments (Au): + state XX YY ZZ XY XZ YZ + 1 0.0000 0.0000 -0.6905 0.0000 0.0000 0.0000 + 2 -0.7172 -0.7172 0.2662 0.0000 0.0000 0.0000 + 3 0.0000 0.0000 1.1625 0.0000 0.0000 0.0000 + 4 0.2525 0.2525 3.5740 0.0000 0.0000 0.0000 + 5 0.0000 0.0000 0.0000 0.0000 -1.8217 0.3576 + 6 0.0000 0.0000 0.0000 0.0000 -0.3576 -1.8217 + 7 0.0000 0.0000 0.0000 0.0000 1.6885 0.8861 + 8 0.0000 0.0000 0.0000 0.0000 0.8861 -1.6885 + 9 0.0000 0.0000 -3.1291 0.0000 0.0000 0.0000 + 10 0.0866 0.0866 0.2385 0.0000 0.0000 0.0000 + <0|del|b> * + <0|del|b> * + Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss) + state XX YY ZZ R(velocity) E-M Angle + 1 0.0000 0.0000 0.0000 0.0000 90.00 + 2 0.0000 0.0000 0.0000 0.0000 90.00 + 3 0.0000 0.0000 0.0000 0.0000 90.00 + 4 0.0000 0.0000 0.0000 0.0000 90.00 + 5 0.0000 0.0000 0.0000 0.0000 90.00 + 6 0.0000 0.0000 0.0000 0.0000 90.00 + 7 0.0000 0.0000 0.0000 0.0000 90.00 + 8 0.0000 0.0000 0.0000 0.0000 90.00 + 9 0.0000 0.0000 0.0000 0.0000 90.00 + 10 0.0000 0.0000 0.0000 0.0000 90.00 + 1/2[<0|r|b>* + (<0|rxdel|b>*)*] + Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss) + state XX YY ZZ R(length) + 1 0.0000 0.0000 0.0000 0.0000 + 2 0.0000 0.0000 0.0000 0.0000 + 3 0.0000 0.0000 0.0000 0.0000 + 4 0.0000 0.0000 0.0000 0.0000 + 5 372.9777 -372.9789 0.0000 -0.0004 + 6 -372.9789 372.9777 0.0000 -0.0004 + 7 0.0000 0.0000 0.0000 0.0000 + 8 0.0000 0.0000 0.0000 0.0000 + 9 0.0000 0.0000 0.0000 0.0000 + 10 0.0000 0.0000 0.0000 0.0000 + 1/2[<0|del|b>* + (<0|r|b>*)*] (Au) + state X Y Z Dip. S. Osc.(frdel) + 1 0.0000 0.0000 -0.4843 0.4843 0.3229 + 2 0.0000 0.0000 0.0000 0.0000 0.0000 + 3 0.0000 0.0000 0.0487 -0.0487 -0.0325 + 4 0.0000 0.0000 0.0000 0.0000 0.0000 + 5 -0.8364 -0.0322 0.0000 0.8686 0.5791 + 6 -0.0322 -0.8364 0.0000 0.8686 0.5791 + 7 0.0000 0.0000 0.0000 0.0000 0.0000 + 8 0.0000 0.0000 0.0000 0.0000 0.0000 + 9 0.0000 0.0000 -0.5049 0.5049 0.3366 + 10 0.0000 0.0000 0.0000 0.0000 0.0000 + + Excitation energies and oscillator strengths: + + Excited state symmetry could not be determined. + Excited State 1: Singlet-?Sym 5.2230 eV 237.38 nm f=2.5986 =0.000 + 1 -> 2 0.69389 + 1 -> 4 -0.13016 + + Excited state symmetry could not be determined. + Excited State 2: Singlet-?Sym 10.8549 eV 114.22 nm f=0.0000 =0.000 + 1 -> 3 0.70540 + + Excited state symmetry could not be determined. + Excited State 3: Singlet-?Sym 11.9779 eV 103.51 nm f=0.0213 =0.000 + 1 -> 2 0.12870 + 1 -> 4 0.69440 + + Excited state symmetry could not be determined. + Excited State 4: Singlet-?Sym 15.0434 eV 82.42 nm f=0.0000 =0.000 + 1 -> 5 0.70541 + + Excited state symmetry could not be determined. + Excited State 5: Singlet-?Sym 15.9374 eV 77.79 nm f=0.8822 =0.000 + 1 -> 6 0.70393 + + Excited state symmetry could not be determined. + Excited State 6: Singlet-?Sym 15.9374 eV 77.79 nm f=0.8822 =0.000 + 1 -> 7 0.70393 + + Excited state symmetry could not be determined. + Excited State 7: Singlet-?Sym 16.1950 eV 76.56 nm f=0.0000 =0.000 + 1 -> 8 0.51508 + 1 -> 9 0.48440 + + Excited state symmetry could not be determined. + Excited State 8: Singlet-?Sym 16.1950 eV 76.56 nm f=0.0000 =0.000 + 1 -> 8 -0.48440 + 1 -> 9 0.51508 + + Excited state symmetry could not be determined. + Excited State 9: Singlet-?Sym 18.1602 eV 68.27 nm f=0.4782 =0.000 + 1 -> 10 0.70538 + + Excited state symmetry could not be determined. + Excited State 10: Singlet-?Sym 33.1984 eV 37.35 nm f=0.0000 =0.000 + 1 -> 11 0.70703 + This state for optimization and/or second-order correction. + Total Energy, E(CIS) = 0.407538704012 + Copying the excited state density for this state as the 1-particle RhoCI density. + SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 10 LETran= 190. + Leave Link 914 at Fri Dec 4 13:16:32 2020, MaxMem= 33554432 cpu: 0.6 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) + Windowed orbitals will be sorted by symmetry type. + Range of M.O.s used for correlation: 1 70 + NBasis= 70 NAE= 1 NBE= 1 NFC= 0 NFV= 0 + NROrb= 70 NOA= 1 NOB= 1 NVA= 69 NVB= 69 + + **** Warning!!: The largest alpha MO coefficient is 0.12377958D+02 + + Leave Link 801 at Fri Dec 4 13:16:33 2020, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe) + Closed-shell transformation, MDV= 33554432 ITran=4 ISComp=1. + Semi-Direct transformation. + ModeAB= 4 MOrb= 1 LenV= 33276815 + LASXX= 166635 LTotXX= 166635 LenRXX= 340516 + LTotAB= 173881 MaxLAS= 173110 LenRXY= 0 + NonZer= 507151 LenScr= 1441792 LnRSAI= 173110 + LnScr1= 720896 LExtra= 0 Total= 2676314 + MaxDsk= -1 SrtSym= T ITran= 4 + DoSDTr: NPSUse= 1 + JobTyp=0 Pass 1: I= 1 to 1. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Complete sort for second half transformation. + Second half transformation complete. + Spin components of T(2) and E(2): + alpha-alpha T2 = 0.0000000000D+00 E2= 0.0000000000D+00 + alpha-beta T2 = 0.2836685601D+00 E2= -0.1188758165D+00 + beta-beta T2 = 0.0000000000D+00 E2= 0.0000000000D+00 + ANorm= 0.1132990980D+01 + E2 = -0.1188758165D+00 EUMP2 = -0.93135719586645D+00 + Leave Link 804 at Fri Dec 4 13:16:33 2020, MaxMem= 33554432 cpu: 0.3 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe) + CIDS: MDV= 33554432. + IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0 + Using DD3R+UMP44R for 1st iteration, S=T. + Using DD4RQ for 2nd and later iterations. + Keep R2 and R3 ints in memory in canonical form, NReq=8119048. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 2485 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Coupled Cluster theory with single and double substitutions + =========================================================== + Iterations= 50 Convergence= 0.100D-07 + Iteration Nr. 1 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + MP4(R+Q)= 0.33721332D-01 + Maximum subspace dimension= 5 + Norm of the A-vectors is 2.6503188D-01 conv= 1.00D-06. + RLE energy= -0.1677715071 + E3= -0.68956210D-01 EUMP3= -0.10003134063D+01 + E4(DQ)= -0.32130275D-01 UMP4(DQ)= -0.10324436810D+01 + E4(SDQ)= -0.45477556D-01 UMP4(SDQ)= -0.10457909623D+01 + VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: + DE(Corr)= -0.15352537 E(Corr)= -0.96600674581 + NORM(A)= 0.13343433D+01 + Iteration Nr. 2 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Norm of the A-vectors is 1.0016251D-01 conv= 1.00D-06. + RLE energy= -0.2051224585 + DE(Corr)= -0.18974951 E(CORR)= -1.0022308881 Delta=-3.62D-02 + NORM(A)= 0.14686592D+01 + Iteration Nr. 3 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Norm of the A-vectors is 1.0791496D-01 conv= 1.00D-06. + RLE energy= -0.1732750528 + DE(Corr)= -0.18532869 E(CORR)= -0.99781007022 Delta= 4.42D-03 + NORM(A)= 0.13402811D+01 + Iteration Nr. 4 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Norm of the A-vectors is 7.4174979D-02 conv= 1.00D-06. + RLE energy= -0.1924402633 + DE(Corr)= -0.18713221 E(CORR)= -0.99961359434 Delta=-1.80D-03 + NORM(A)= 0.14164741D+01 + Iteration Nr. 5 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Norm of the A-vectors is 2.5938143D-02 conv= 1.00D-06. + RLE energy= -0.1873140208 + DE(Corr)= -0.18786312 E(CORR)= -1.0003445025 Delta=-7.31D-04 + NORM(A)= 0.13949146D+01 + Iteration Nr. 6 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Norm of the A-vectors is 2.4708244D-03 conv= 1.00D-06. + RLE energy= -0.1877780946 + DE(Corr)= -0.18773744 E(CORR)= -1.0002188145 Delta= 1.26D-04 + NORM(A)= 0.13968748D+01 + Iteration Nr. 7 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Norm of the A-vectors is 2.9095399D-05 conv= 1.00D-06. + RLE energy= -0.1877641990 + DE(Corr)= -0.18777655 E(CORR)= -1.0002579261 Delta=-3.91D-05 + NORM(A)= 0.13968219D+01 + Iteration Nr. 8 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Norm of the A-vectors is 8.1115739D-05 conv= 1.00D-06. + RLE energy= -0.1877815994 + DE(Corr)= -0.18777907 E(CORR)= -1.0002604492 Delta=-2.52D-06 + NORM(A)= 0.13968919D+01 + Iteration Nr. 9 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Norm of the A-vectors is 1.5439295D-05 conv= 1.00D-06. + RLE energy= -0.1877782820 + DE(Corr)= -0.18777864 E(CORR)= -1.0002600221 Delta= 4.27D-07 + NORM(A)= 0.13968788D+01 + Iteration Nr. 10 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Norm of the A-vectors is 2.9520106D-06 conv= 1.00D-06. + RLE energy= -0.1877787854 + DE(Corr)= -0.18777881 E(CORR)= -1.0002601932 Delta=-1.71D-07 + NORM(A)= 0.13968809D+01 + Iteration Nr. 11 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Norm of the A-vectors is 1.9556310D-07 conv= 1.00D-06. + RLE energy= -0.1877788246 + DE(Corr)= -0.18777881 E(CORR)= -1.0002601892 Delta= 3.94D-09 + NORM(A)= 0.13968811D+01 + CI/CC converged in 11 iterations to DelEn= 3.94D-09 Conv= 1.00D-08 ErrA1= 1.96D-07 Conv= 1.00D-06 + Dominant configurations: + *********************** + Spin Case I J A B Value + AA 1 3 0.165744D+00 + ABAB 1 1 2 2 -0.919324D+00 + ABAB 1 1 2 4 -0.146759D+00 + ABAB 1 1 4 2 -0.146759D+00 + Largest amplitude= 9.19D-01 + + Z-AMPLITUDE ITERATIONS + + + ====================================== + + EOM-CCSD + + ====================================== + + Processing Closed Shell Singlets + + ***************************************************** + Starting Irrep 1 + Dimension of the space: + Singles AA= 69, Singles BB= 69, Doubles AA= 0, + Doubles AB= 4761, Doubles BB= 0, Total= 4830 + EnOnly = T DoTwo = F, DoSame = F, DoRgt = T, DoLft = F, DoTrip = F, + MSek = 10, InMSek = 10, MConv = 10, MaxMI = 200, Conv = 1.00D-05 + + Right Eigenvector. + + Vector Nr. 1 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 2 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 3 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 4 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 5 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 6 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 7 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 8 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 9 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 10 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 10, NOld= 0, NNew= 10 + Right eigenvalues (eV) at iteration 1 + Root 1 = 10.490842538236 + Root 2 = 15.593233625206 + Root 3 = 17.244815688661 + Root 4 = 19.916164789274 + Root 5 = 20.854233571697 + Root 6 = 20.854233571697 + Root 7 = 21.133560676874 + Root 8 = 21.133560676874 + Root 9 = 23.160301047870 + Root 10 = 38.346356960685 + Right complex eigenvalues found among the MSek states: 4 + Norms of the Right Residuals + Root I= 1 Norm= 4.07D-01 Max= 7.64D-02 + Root I= 2 Norm= 4.71D-01 Max= 1.93D-01 + Root I= 3 Norm= 4.86D-01 Max= 1.34D-01 + Root I= 4 Norm= 3.46D-01 Max= 1.52D-01 + Root I= 5 Norm= 4.03D-01 Max= 1.92D-01 + Root I= 6 Norm= 4.03D-01 Max= 1.77D-01 + Root I= 7 Norm= 3.95D-01 Max= 1.42D-01 + Root I= 8 Norm= 3.95D-01 Max= 1.76D-01 + Root I= 9 Norm= 4.07D-01 Max= 1.56D-01 + Root I= 10 Norm= 5.79D-01 Max= 2.07D-01 + Root I= 11 Norm= 9.36D-01 Max= 8.25D-01 + Root I= 12 Norm= 9.36D-01 Max= 7.82D-01 + Root I= 13 Norm= 9.09D-01 Max= 5.87D-01 + Root I= 14 Norm= 9.09D-01 Max= 7.71D-01 + New vectors created: 14 + + Right Eigenvector. + + Vector Nr. 11 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 12 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 13 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 14 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 15 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 16 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 17 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 18 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 19 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 20 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 21 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 22 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 23 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 24 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 24, NOld= 10, NNew= 14 + Right eigenvalues (eV) at iteration 2 + Root 1 = 9.099907407916 + Root 2 = 11.974967519193 + Root 3 = 13.182788801669 + Root 4 = 13.423233797856 + Root 5 = 16.447904719524 + Root 6 = 16.447904719524 + Root 7 = 16.633980139829 + Root 8 = 16.633980139829 + Root 9 = 16.656648443726 + Root 10 = 17.544740992157 + Right complex eigenvalues found among the MSek states: 4 + Norms of the Right Residuals + Root I= 1 Norm= 1.45D-01 Max= 4.44D-02 + Root I= 2 Norm= 3.97D-01 Max= 1.27D-01 + Root I= 3 Norm= 1.54D-01 Max= 6.58D-02 + Root I= 4 Norm= 1.87D-01 Max= 9.20D-02 + Root I= 5 Norm= 1.14D-01 Max= 5.20D-02 + Root I= 6 Norm= 1.14D-01 Max= 3.97D-02 + Root I= 7 Norm= 1.06D-01 Max= 4.77D-02 + Root I= 8 Norm= 1.06D-01 Max= 5.18D-02 + Root I= 9 Norm= 2.14D-01 Max= 5.01D-02 + Root I= 10 Norm= 2.57D-01 Max= 9.05D-02 + Root I= 11 Norm= 7.29D-01 Max= 3.53D-01 + Root I= 12 Norm= 7.29D-01 Max= 4.22D-01 + Root I= 13 Norm= 6.83D-01 Max= 3.51D-01 + Root I= 14 Norm= 6.83D-01 Max= 4.19D-01 + New vectors created: 14 + + Right Eigenvector. + + Vector Nr. 25 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 26 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 27 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 28 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 29 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 30 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 31 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 32 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 33 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 34 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 35 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 36 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 37 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 38 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 38, NOld= 24, NNew= 14 + Right eigenvalues (eV) at iteration 3 + Root 1 = 9.002935813691 + Root 2 = 9.808323243103 + Root 3 = 12.973788326137 + Root 4 = 13.067879752509 + Root 5 = 16.122254326338 + Root 6 = 16.253744920271 + Root 7 = 16.253744920271 + Root 8 = 16.420743545290 + Root 9 = 16.421876369782 + Root 10 = 16.421876369782 + Right complex eigenvalues found among the MSek states: 4 + Norms of the Right Residuals + Root I= 1 Norm= 2.57D-02 Max= 6.00D-03 + Root I= 2 Norm= 2.61D-01 Max= 5.87D-02 + Root I= 3 Norm= 3.33D-02 Max= 7.07D-03 + Root I= 4 Norm= 3.72D-02 Max= 9.31D-03 + Root I= 5 Norm= 4.38D-02 Max= 8.16D-03 + Root I= 6 Norm= 2.38D-02 Max= 6.40D-03 + Root I= 7 Norm= 2.38D-02 Max= 5.65D-03 + Root I= 8 Norm= 8.40D-02 Max= 1.61D-02 + Root I= 9 Norm= 2.42D-02 Max= 5.70D-03 + Root I= 10 Norm= 2.42D-02 Max= 6.71D-03 + Root I= 11 Norm= 6.73D-01 Max= 3.84D-01 + Root I= 12 Norm= 6.73D-01 Max= 3.39D-01 + Root I= 13 Norm= 6.50D-01 Max= 2.86D-01 + Root I= 14 Norm= 6.50D-01 Max= 3.56D-01 + New vectors created: 14 + + Right Eigenvector. + + Vector Nr. 39 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 40 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 41 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 42 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 43 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 44 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 45 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 46 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 47 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 48 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 49 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 50 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 51 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 52 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 52, NOld= 38, NNew= 14 + Right eigenvalues (eV) at iteration 4 + Root 1 = 9.002869262275 + Root 2 = 9.057825149486 + Root 3 = 12.966081002461 + Root 4 = 13.017130909663 + Root 5 = 16.097878136631 + Root 6 = 16.231956628379 + Root 7 = 16.231956628379 + Root 8 = 16.315207001211 + Root 9 = 16.400726804978 + Root 10 = 16.400726804978 + Right complex eigenvalues found among the MSek states: 4 + Norms of the Right Residuals + Root I= 1 Norm= 3.78D-03 Max= 1.04D-03 + Root I= 2 Norm= 9.82D-02 Max= 2.25D-02 + Root I= 3 Norm= 4.95D-03 Max= 1.37D-03 + Root I= 4 Norm= 8.98D-03 Max= 2.10D-03 + Root I= 5 Norm= 8.50D-03 Max= 1.74D-03 + Root I= 6 Norm= 5.61D-03 Max= 1.25D-03 + Root I= 7 Norm= 5.61D-03 Max= 1.11D-03 + Root I= 8 Norm= 1.98D-02 Max= 3.98D-03 + Root I= 9 Norm= 5.24D-03 Max= 1.30D-03 + Root I= 10 Norm= 5.24D-03 Max= 1.30D-03 + Root I= 11 Norm= 6.95D-01 Max= 3.90D-01 + Root I= 12 Norm= 6.95D-01 Max= 3.62D-01 + Root I= 13 Norm= 6.24D-01 Max= 3.70D-01 + Root I= 14 Norm= 6.24D-01 Max= 3.65D-01 + New vectors created: 14 + + Right Eigenvector. + + Vector Nr. 53 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 54 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 55 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 56 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 57 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 58 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 59 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 60 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 61 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 62 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 63 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 64 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 65 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 66 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 66, NOld= 52, NNew= 14 + Right eigenvalues (eV) at iteration 5 + Root 1 = 9.002999350459 + Root 2 = 9.021080891832 + Root 3 = 12.965007161191 + Root 4 = 13.008744957302 + Root 5 = 16.091067068009 + Root 6 = 16.229994980864 + Root 7 = 16.229994980864 + Root 8 = 16.299423474109 + Root 9 = 16.398604527282 + Root 10 = 16.398604527282 + Right complex eigenvalues found among the MSek states: 2 + Norms of the Right Residuals + Root I= 1 Norm= 5.57D-04 Max= 8.64D-05 + Root I= 2 Norm= 1.20D-02 Max= 2.83D-03 + Root I= 3 Norm= 6.70D-04 Max= 1.32D-04 + Root I= 4 Norm= 1.82D-03 Max= 2.79D-04 + Root I= 5 Norm= 2.23D-03 Max= 3.52D-04 + Root I= 6 Norm= 8.38D-04 Max= 1.41D-04 + Root I= 7 Norm= 8.38D-04 Max= 1.48D-04 + Root I= 8 Norm= 5.91D-03 Max= 8.88D-04 + Root I= 9 Norm= 9.23D-04 Max= 1.79D-04 + Root I= 10 Norm= 9.22D-04 Max= 1.49D-04 + Root I= 11 Norm= 6.30D-01 Max= 3.20D-01 + Root I= 12 Norm= 6.30D-01 Max= 2.61D-01 + New vectors created: 12 + + Right Eigenvector. + + Vector Nr. 67 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 68 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 69 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 70 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 71 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 72 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 73 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 74 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 75 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 76 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 77 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 78 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 78, NOld= 66, NNew= 12 + Right eigenvalues (eV) at iteration 6 + Root 1 = 9.002971839688 + Root 2 = 9.024388282592 + Root 3 = 12.964902088864 + Root 4 = 13.007950844523 + Root 5 = 16.090315416805 + Root 6 = 16.229900370347 + Root 7 = 16.229900370347 + Root 8 = 16.294989117518 + Root 9 = 16.398534792579 + Root 10 = 16.398534792579 + Right complex eigenvalues found among the MSek states: 4 + Norms of the Right Residuals + Root I= 1 Norm= 5.44D-05 Max= 8.10D-06 + Root I= 2 Norm= 1.25D-03 Max= 2.77D-04 + Root I= 3 Norm= 7.73D-05 Max= 1.23D-05 + Root I= 4 Norm= 2.72D-04 Max= 3.77D-05 + Root I= 5 Norm= 3.81D-04 Max= 5.87D-05 + Root I= 6 Norm= 7.77D-05 Max= 1.52D-05 + Root I= 7 Norm= 7.77D-05 Max= 1.62D-05 + Root I= 8 Norm= 1.06D-03 Max= 1.88D-04 + Root I= 9 Norm= 9.48D-05 Max= 1.58D-05 + Root I= 10 Norm= 9.48D-05 Max= 1.57D-05 + Root I= 11 Norm= 6.24D-01 Max= 3.11D-01 + Root I= 12 Norm= 6.24D-01 Max= 3.42D-01 + Root I= 13 Norm= 6.23D-01 Max= 3.62D-01 + Root I= 14 Norm= 6.23D-01 Max= 3.60D-01 + New vectors created: 14 + + Right Eigenvector. + + Vector Nr. 79 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 80 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 81 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 82 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 83 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 84 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 85 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 86 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 87 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 88 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 89 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 90 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 91 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 92 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 92, NOld= 78, NNew= 14 + Right eigenvalues (eV) at iteration 7 + Root 1 = 9.002970098858 + Root 2 = 9.024317248696 + Root 3 = 12.964888755080 + Root 4 = 13.007953593815 + Root 5 = 16.090289041340 + Root 6 = 16.229922523028 + Root 7 = 16.229922523028 + Root 8 = 16.295014971341 + Root 9 = 16.398564742506 + Root 10 = 16.398564742506 + Right complex eigenvalues found among the MSek states: 2 + Norms of the Right Residuals + Root I= 1 Norm= 5.56D-06 Max= 1.09D-06 + Root I= 2 Norm= 1.94D-04 Max= 2.88D-05 + Root I= 3 Norm= 8.39D-06 Max= 1.86D-06 + Root I= 4 Norm= 4.41D-05 Max= 9.35D-06 + Root I= 5 Norm= 4.52D-05 Max= 6.00D-06 + Root I= 6 Norm= 1.19D-05 Max= 2.15D-06 + Root I= 7 Norm= 1.19D-05 Max= 1.79D-06 + Root I= 8 Norm= 1.80D-04 Max= 3.59D-05 + Root I= 9 Norm= 2.56D-05 Max= 4.90D-06 + Root I= 10 Norm= 2.56D-05 Max= 5.20D-06 + Root I= 11 Norm= 6.43D-01 Max= 3.58D-01 + Root I= 12 Norm= 6.43D-01 Max= 2.97D-01 + New vectors created: 11 + + Right Eigenvector. + + Vector Nr. 93 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 94 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 95 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 96 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 97 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 98 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 99 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 100 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 101 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 102 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 103 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 103, NOld= 92, NNew= 11 + Right eigenvalues (eV) at iteration 8 + Root 1 = 9.002970170989 + Root 2 = 9.024313407874 + Root 3 = 12.964889557984 + Root 4 = 13.007958027676 + Root 5 = 16.090279631259 + Root 6 = 16.229923619042 + Root 7 = 16.229923619042 + Root 8 = 16.295011171310 + Root 9 = 16.398567814347 + Root 10 = 16.398567814750 + Norms of the Right Residuals + Root I= 1 Norm= 2.39D-06 Max= 4.70D-07 + Root I= 2 Norm= 2.55D-05 Max= 4.87D-06 + Root I= 3 Norm= 1.03D-06 Max= 2.20D-07 + Root I= 4 Norm= 5.46D-06 Max= 8.14D-07 + Root I= 5 Norm= 5.21D-06 Max= 1.10D-06 + Root I= 6 Norm= 1.82D-06 Max= 3.01D-07 + Root I= 7 Norm= 1.82D-06 Max= 3.27D-07 + Root I= 8 Norm= 2.44D-05 Max= 5.19D-06 + Root I= 9 Norm= 4.10D-06 Max= 8.13D-07 + Root I= 10 Norm= 4.10D-06 Max= 6.40D-07 + New vectors created: 8 + + Right Eigenvector. + + Vector Nr. 104 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 105 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 106 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 107 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 108 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 109 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 110 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 111 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 111, NOld= 103, NNew= 8 + Right eigenvalues (eV) at iteration 9 + Root 1 = 9.002970170051 + Root 2 = 9.024311467144 + Root 3 = 12.964889586496 + Root 4 = 13.007958377168 + Root 5 = 16.090279138127 + Root 6 = 16.229923139487 + Root 7 = 16.229923139487 + Root 8 = 16.295012368301 + Root 9 = 16.398567568533 + Root 10 = 16.398567568924 + Norms of the Right Residuals + Root I= 1 Norm= 2.39D-06 Max= 4.67D-07 + Root I= 2 Norm= 1.85D-06 Max= 3.13D-07 + Root I= 3 Norm= 9.60D-07 Max= 1.84D-07 + Root I= 4 Norm= 4.37D-07 Max= 1.02D-07 + Root I= 5 Norm= 5.24D-07 Max= 1.12D-07 + Root I= 6 Norm= 3.20D-07 Max= 4.81D-08 + Root I= 7 Norm= 3.13D-07 Max= 4.91D-08 + Root I= 8 Norm= 2.83D-06 Max= 7.92D-07 + Root I= 9 Norm= 5.39D-07 Max= 9.37D-08 + Root I= 10 Norm= 5.26D-07 Max= 9.04D-08 + New vectors created: 4 + + Right Eigenvector. + + Vector Nr. 112 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 113 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 114 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 115 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 115, NOld= 111, NNew= 4 + Right eigenvalues (eV) at iteration 10 + Root 1 = 9.002970170051 + Root 2 = 9.024311467144 + Root 3 = 12.964889586496 + Root 4 = 13.007958377167 + Root 5 = 16.090279138127 + Root 6 = 16.229923157886 + Root 7 = 16.229923158758 + Root 8 = 16.295012368301 + Root 9 = 16.398567557150 + Root 10 = 16.398567558332 + Norms of the Right Residuals + Root I= 1 Norm= 2.39D-06 Max= 4.67D-07 + Root I= 2 Norm= 1.85D-06 Max= 3.13D-07 + Root I= 3 Norm= 9.60D-07 Max= 1.84D-07 + Root I= 4 Norm= 4.37D-07 Max= 1.02D-07 + Root I= 5 Norm= 5.24D-07 Max= 1.12D-07 + Root I= 6 Norm= 3.17D-07 Max= 4.10D-08 + Root I= 7 Norm= 3.29D-07 Max= 3.90D-08 + Root I= 8 Norm= 2.83D-06 Max= 7.92D-07 + Root I= 9 Norm= 1.86D-07 Max= 2.16D-08 + Root I= 10 Norm= 2.14D-07 Max= 2.10D-08 + New vectors created: 4 + + Right Eigenvector. + + Vector Nr. 116 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 117 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 118 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 119 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 119, NOld= 115, NNew= 4 + Right eigenvalues (eV) at iteration 11 + Root 1 = 9.002970170050 + Root 2 = 9.024311467144 + Root 3 = 12.964889586496 + Root 4 = 13.007958377167 + Root 5 = 16.090279138127 + Root 6 = 16.229923153929 + Root 7 = 16.229923157390 + Root 8 = 16.295012368301 + Root 9 = 16.398567547143 + Root 10 = 16.398567549641 + Norms of the Right Residuals + Root I= 1 Norm= 2.39D-06 Max= 4.67D-07 + Root I= 2 Norm= 1.85D-06 Max= 3.13D-07 + Root I= 3 Norm= 9.60D-07 Max= 1.84D-07 + Root I= 4 Norm= 4.37D-07 Max= 1.02D-07 + Root I= 5 Norm= 5.24D-07 Max= 1.12D-07 + Root I= 6 Norm= 1.28D-07 Max= 1.42D-08 + Root I= 7 Norm= 1.72D-07 Max= 2.44D-08 + Root I= 8 Norm= 2.83D-06 Max= 7.92D-07 + Root I= 9 Norm= 1.74D-07 Max= 1.99D-08 + Root I= 10 Norm= 2.08D-07 Max= 3.01D-08 + New vectors created: 2 + + Right Eigenvector. + + Vector Nr. 120 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 121 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 121, NOld= 119, NNew= 2 + Right eigenvalues (eV) at iteration 12 + Root 1 = 9.002970170051 + Root 2 = 9.024311467144 + Root 3 = 12.964889586496 + Root 4 = 13.007958377168 + Root 5 = 16.090279138127 + Root 6 = 16.229923153910 + Root 7 = 16.229923157378 + Root 8 = 16.295012368301 + Root 9 = 16.398567548751 + Root 10 = 16.398567549751 + Norms of the Right Residuals + Root I= 1 Norm= 2.39D-06 Max= 4.67D-07 + Root I= 2 Norm= 1.85D-06 Max= 3.13D-07 + Root I= 3 Norm= 9.60D-07 Max= 1.84D-07 + Root I= 4 Norm= 4.37D-07 Max= 1.02D-07 + Root I= 5 Norm= 5.24D-07 Max= 1.12D-07 + Root I= 6 Norm= 1.28D-07 Max= 1.44D-08 + Root I= 7 Norm= 1.72D-07 Max= 2.44D-08 + Root I= 8 Norm= 2.83D-06 Max= 7.92D-07 + Root I= 9 Norm= 2.08D-07 Max= 2.65D-08 + Root I= 10 Norm= 2.35D-07 Max= 3.56D-08 + New vectors created: 2 + + Right Eigenvector. + + Vector Nr. 122 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 123 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 123, NOld= 121, NNew= 2 + Right eigenvalues (eV) at iteration 13 + Root 1 = 9.002970170051 + Root 2 = 9.024311467144 + Root 3 = 12.964889586496 + Root 4 = 13.007958377168 + Root 5 = 16.090279138127 + Root 6 = 16.229923153896 + Root 7 = 16.229923157428 + Root 8 = 16.295012368301 + Root 9 = 16.398567547961 + Root 10 = 16.398567547961 + Norms of the Right Residuals + Root I= 1 Norm= 2.39D-06 Max= 4.67D-07 + Root I= 2 Norm= 1.85D-06 Max= 3.13D-07 + Root I= 3 Norm= 9.60D-07 Max= 1.84D-07 + Root I= 4 Norm= 4.37D-07 Max= 1.02D-07 + Root I= 5 Norm= 5.24D-07 Max= 1.12D-07 + Root I= 6 Norm= 1.28D-07 Max= 1.43D-08 + Root I= 7 Norm= 1.72D-07 Max= 2.44D-08 + Root I= 8 Norm= 2.83D-06 Max= 7.92D-07 + Root I= 9 Norm= 2.44D-07 Max= 3.74D-08 + Root I= 10 Norm= 2.18D-07 Max= 3.05D-08 + New vectors created: 2 + + Right Eigenvector. + + Vector Nr. 124 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 125 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 125, NOld= 123, NNew= 2 + Right eigenvalues (eV) at iteration 14 + Root 1 = 9.002970170051 + Root 2 = 9.024311467144 + Root 3 = 12.964889586496 + Root 4 = 13.007958377167 + Root 5 = 16.090279138127 + Root 6 = 16.229923153885 + Root 7 = 16.229923157430 + Root 8 = 16.295012368302 + Root 9 = 16.398567546863 + Root 10 = 16.398567548879 + Norms of the Right Residuals + Root I= 1 Norm= 2.39D-06 Max= 4.67D-07 + Root I= 2 Norm= 1.85D-06 Max= 3.13D-07 + Root I= 3 Norm= 9.60D-07 Max= 1.84D-07 + Root I= 4 Norm= 4.37D-07 Max= 1.02D-07 + Root I= 5 Norm= 5.24D-07 Max= 1.12D-07 + Root I= 6 Norm= 1.28D-07 Max= 1.42D-08 + Root I= 7 Norm= 1.71D-07 Max= 2.45D-08 + Root I= 8 Norm= 2.83D-06 Max= 7.92D-07 + Root I= 9 Norm= 1.26D-07 Max= 1.59D-08 + Root I= 10 Norm= 1.64D-07 Max= 2.02D-08 + New vectors created: 1 + + Right Eigenvector. + + Vector Nr. 126 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 126, NOld= 125, NNew= 1 + Right eigenvalues (eV) at iteration 15 + Root 1 = 9.002970170051 + Root 2 = 9.024311467144 + Root 3 = 12.964889586496 + Root 4 = 13.007958377168 + Root 5 = 16.090279138127 + Root 6 = 16.229923154442 + Root 7 = 16.229923154442 + Root 8 = 16.295012368301 + Root 9 = 16.398567546860 + Root 10 = 16.398567548693 + Norms of the Right Residuals + Root I= 1 Norm= 2.39D-06 Max= 4.67D-07 + Root I= 2 Norm= 1.85D-06 Max= 3.13D-07 + Root I= 3 Norm= 9.60D-07 Max= 1.84D-07 + Root I= 4 Norm= 4.37D-07 Max= 1.02D-07 + Root I= 5 Norm= 5.24D-07 Max= 1.12D-07 + Root I= 6 Norm= 2.20D-07 Max= 2.92D-08 + Root I= 7 Norm= 2.51D-07 Max= 3.67D-08 + Root I= 8 Norm= 2.83D-06 Max= 7.92D-07 + Root I= 9 Norm= 1.26D-07 Max= 1.58D-08 + Root I= 10 Norm= 1.64D-07 Max= 2.01D-08 + New vectors created: 3 + + Right Eigenvector. + + Vector Nr. 127 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 128 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 129 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 129, NOld= 126, NNew= 3 + Right eigenvalues (eV) at iteration 16 + Root 1 = 9.002970170072 + Root 2 = 9.024311467144 + Root 3 = 12.964889586482 + Root 4 = 13.007958377168 + Root 5 = 16.090279138093 + Root 6 = 16.229923154429 + Root 7 = 16.229923154429 + Root 8 = 16.295012368302 + Root 9 = 16.398567546897 + Root 10 = 16.398567548269 + Norms of the Right Residuals + Root I= 1 Norm= 2.39D-06 Max= 4.67D-07 + Root I= 2 Norm= 1.85D-06 Max= 3.13D-07 + Root I= 3 Norm= 9.60D-07 Max= 1.84D-07 + Root I= 4 Norm= 4.37D-07 Max= 1.02D-07 + Root I= 5 Norm= 5.24D-07 Max= 1.12D-07 + Root I= 6 Norm= 1.21D-07 Max= 1.81D-08 + Root I= 7 Norm= 1.50D-07 Max= 2.75D-08 + Root I= 8 Norm= 2.83D-06 Max= 7.92D-07 + Root I= 9 Norm= 1.27D-07 Max= 1.60D-08 + Root I= 10 Norm= 1.67D-07 Max= 1.92D-08 + New vectors created: 0 + Final Eigenvalues for Irrep 1: + Root Hartree eV nm + 1 0.330853080322 9.002970170072 137.714759906857 + 2 0.331637358593 9.024311467144 137.389082805270 + 3 0.476450946154 12.964889586482 95.630731534555 + 4 0.478033695157 13.007958377168 95.314102295733 + 5 0.591306903779 16.090279138093 77.055336627737 + 6 0.596438727175 16.229923154429 76.392344167178 + 7 0.596438727175 16.229923154429 76.392344167178 + 8 0.598830711876 16.295012368302 76.087200635198 + 9 0.602636294831 16.398567546897 75.606718201104 + 10 0.602636294881 16.398567548269 75.606718194779 + + ============================================== + + EOM-CCSD transition properties + + ============================================== + + Excitation energies and oscillator strengths: + + ---------------------------------------------- + Excited State 1: Singlet-A 9.0030 eV 137.71 nm f=? + Right Eigenvector + Alpha Singles Amplitudes + I SymI A SymA Value + 1 1 2 1 -0.637604 + Beta Singles Amplitudes + I SymI A SymA Value + 1 1 2 1 -0.637604 + Alpha-Beta Doubles Amplitudes + I SymI J SymJ A SymA B SymB Value + 1 1 1 1 2 1 3 1 0.281146 + 1 1 1 1 3 1 2 1 0.281146 + + ---------------------------------------------- + Excited State 2: Singlet-A 9.0243 eV 137.39 nm f=? + Right Eigenvector + Alpha Singles Amplitudes + I SymI A SymA Value + 1 1 3 1 -0.225308 + Beta Singles Amplitudes + I SymI A SymA Value + 1 1 3 1 -0.225308 + Alpha-Beta Doubles Amplitudes + I SymI J SymJ A SymA B SymB Value + 1 1 1 1 2 1 2 1 0.936501 + + ---------------------------------------------- + Excited State 3: Singlet-A 12.9649 eV 95.63 nm f=? + Right Eigenvector + Alpha Singles Amplitudes + I SymI A SymA Value + 1 1 2 1 0.103512 + 1 1 4 1 -0.513770 + Beta Singles Amplitudes + I SymI A SymA Value + 1 1 2 1 0.103512 + 1 1 4 1 -0.513770 + Alpha-Beta Doubles Amplitudes + I SymI J SymJ A SymA B SymB Value + 1 1 1 1 2 1 3 1 0.448292 + 1 1 1 1 2 1 5 1 -0.114023 + 1 1 1 1 3 1 2 1 0.448292 + 1 1 1 1 5 1 2 1 -0.114023 + + ---------------------------------------------- + Excited State 4: Singlet-A 13.0080 eV 95.31 nm f=? + Right Eigenvector + Alpha Singles Amplitudes + I SymI A SymA Value + 1 1 3 1 0.468989 + Beta Singles Amplitudes + I SymI A SymA Value + 1 1 3 1 0.468989 + Alpha-Beta Doubles Amplitudes + I SymI J SymJ A SymA B SymB Value + 1 1 1 1 2 1 2 1 0.276505 + 1 1 1 1 2 1 4 1 -0.458845 + 1 1 1 1 4 1 2 1 -0.458845 + 1 1 1 1 4 1 4 1 -0.165998 + + ---------------------------------------------- + Excited State 5: Singlet-A 16.0903 eV 77.06 nm f=? + Right Eigenvector + Alpha Singles Amplitudes + I SymI A SymA Value + 1 1 2 1 -0.113682 + 1 1 4 1 -0.154759 + 1 1 10 1 0.384964 + Beta Singles Amplitudes + I SymI A SymA Value + 1 1 2 1 -0.113682 + 1 1 4 1 -0.154759 + 1 1 10 1 0.384964 + Alpha-Beta Doubles Amplitudes + I SymI J SymJ A SymA B SymB Value + 1 1 1 1 2 1 3 1 -0.232539 + 1 1 1 1 2 1 5 1 -0.501561 + 1 1 1 1 3 1 2 1 -0.232539 + 1 1 1 1 5 1 2 1 -0.501561 + + ---------------------------------------------- + Excited State 6: Singlet-A 16.2299 eV 76.39 nm f=? + Right Eigenvector + Alpha Singles Amplitudes + I SymI A SymA Value + 1 1 8 1 0.439823 + 1 1 9 1 -0.230608 + Beta Singles Amplitudes + I SymI A SymA Value + 1 1 8 1 0.439823 + 1 1 9 1 -0.230608 + Alpha-Beta Doubles Amplitudes + I SymI J SymJ A SymA B SymB Value + 1 1 1 1 2 1 6 1 0.210295 + 1 1 1 1 2 1 7 1 -0.448558 + 1 1 1 1 6 1 2 1 0.210295 + 1 1 1 1 7 1 2 1 -0.448558 + + ---------------------------------------------- + Excited State 7: Singlet-A 16.2299 eV 76.39 nm f=? + Right Eigenvector + Alpha Singles Amplitudes + I SymI A SymA Value + 1 1 8 1 0.415124 + 1 1 9 1 0.272573 + Beta Singles Amplitudes + I SymI A SymA Value + 1 1 8 1 0.415124 + 1 1 9 1 0.272573 + Alpha-Beta Doubles Amplitudes + I SymI J SymJ A SymA B SymB Value + 1 1 1 1 2 1 6 1 -0.290071 + 1 1 1 1 2 1 7 1 -0.401606 + 1 1 1 1 6 1 2 1 -0.290071 + 1 1 1 1 7 1 2 1 -0.401606 + + ---------------------------------------------- + Excited State 8: Singlet-A 16.2950 eV 76.09 nm f=? + Right Eigenvector + Alpha Singles Amplitudes + I SymI A SymA Value + 1 1 3 1 -0.211248 + 1 1 5 1 -0.512729 + Beta Singles Amplitudes + I SymI A SymA Value + 1 1 3 1 -0.211248 + 1 1 5 1 -0.512729 + Alpha-Beta Doubles Amplitudes + I SymI J SymJ A SymA B SymB Value + 1 1 1 1 2 1 2 1 -0.186646 + 1 1 1 1 2 1 4 1 -0.191685 + 1 1 1 1 2 1 10 1 0.361323 + 1 1 1 1 4 1 2 1 -0.191685 + 1 1 1 1 10 1 2 1 0.361323 + + ---------------------------------------------- + Excited State 9: Singlet-A 16.3986 eV 75.61 nm f=? + Right Eigenvector + Alpha Singles Amplitudes + I SymI A SymA Value + 1 1 6 1 0.430223 + 1 1 7 1 -0.284309 + Beta Singles Amplitudes + I SymI A SymA Value + 1 1 6 1 0.430223 + 1 1 7 1 -0.284309 + Alpha-Beta Doubles Amplitudes + I SymI J SymJ A SymA B SymB Value + 1 1 1 1 2 1 8 1 0.244197 + 1 1 1 1 2 1 9 1 -0.407898 + 1 1 1 1 8 1 2 1 0.244197 + 1 1 1 1 9 1 2 1 -0.407898 + + ---------------------------------------------- + Excited State 10: Singlet-A 16.3986 eV 75.61 nm f=? + Right Eigenvector + Alpha Singles Amplitudes + I SymI A SymA Value + 1 1 6 1 -0.317215 + 1 1 7 1 -0.406568 + Beta Singles Amplitudes + I SymI A SymA Value + 1 1 6 1 -0.317215 + 1 1 7 1 -0.406568 + Alpha-Beta Doubles Amplitudes + I SymI J SymJ A SymA B SymB Value + 1 1 1 1 2 1 8 1 0.387462 + 1 1 1 1 2 1 9 1 0.275474 + 1 1 1 1 8 1 2 1 0.387462 + 1 1 1 1 9 1 2 1 0.275474 + Total Energy, E(EOM-CCSD) = -0.397623894367 + SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=2 NState= 10 LETran= 350. + Discarding MO integrals. + Leave Link 913 at Fri Dec 4 13:17:25 2020, MaxMem= 33554432 cpu: 8.3 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l108.exe) + Variable Step Value + -------- ---- ----------- + 1 59 6.519555 + Leave Link 108 at Fri Dec 4 13:17:25 2020, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe) + --------------------------------------------------------------------------------------------------- + Z-MATRIX (ANGSTROMS AND DEGREES) + CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J + --------------------------------------------------------------------------------------------------- + 1 1 H + 2 2 H 1 3.450000( 1) + --------------------------------------------------------------------------------------------------- + Z-Matrix orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 0.000000 0.000000 3.450000 + --------------------------------------------------------------------- + Symmetry turned off by external request. + Stoichiometry H2 + Framework group D*H[C*(H.H)] + Deg. of freedom 1 + Full point group D*H NOp 8 + Rotational constants (GHZ): 0.0000000 84.2604663 84.2604663 + Leave Link 202 at Fri Dec 4 13:17:25 2020, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) + Standard basis: CC-pVQZ (6D, 10F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + 70 basis functions, 74 primitive gaussians, 70 cartesian basis functions + 1 alpha electrons 1 beta electrons + nuclear repulsion energy 0.1533846981 Hartrees. + IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 + IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 + NAtoms= 2 NActive= 2 NUniq= 2 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 1 integral format. + Two-electron integral symmetry is turned off. + Leave Link 301 at Fri Dec 4 13:17:26 2020, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + NBasis= 70 RedAO= T EigKep= 1.78D-03 NBF= 70 + NBsUse= 70 1.00D-06 EigRej= -1.00D+00 NBFU= 70 + Leave Link 302 at Fri Dec 4 13:17:26 2020, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l308.exe) + Leave Link 308 at Fri Dec 4 13:17:26 2020, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Fri Dec 4 13:17:27 2020, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) + Initial guess from the checkpoint file: "./Gau-33080.chk" + B after Tr= 0.000000 0.000000 0.047243 + Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. + Guess basis will be translated and rotated to current coordinates. + JPrj=2 DoOrth=T DoCkMO=T. + Generating alternative initial guess. + ExpMin= 8.99D-02 ExpMax= 8.26D+01 ExpMxC= 8.26D+01 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 + Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Harris En=-0.939682489468666 + Leave Link 401 at Fri Dec 4 13:17:27 2020, MaxMem= 33554432 cpu: 0.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe) + Closed shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + Two-electron integral symmetry not used. + Keep R1 ints in memory in canonical form, NReq=5071328. + IVT= 34094 IEndB= 34094 NGot= 33554432 MDV= 30431484 + LenX= 30431484 LenY= 30426143 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 2485 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + + Cycle 1 Pass 1 IDiag 1: + E=-0.810270594932877 + DIIS: error= 1.79D-04 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin=-0.810270594932877 IErMin= 1 ErrMin= 1.79D-04 + ErrMax= 1.79D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.08D-07 BMatP= 4.08D-07 + IDIUse=3 WtCom= 9.98D-01 WtEn= 1.79D-03 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 1.195 Goal= None Shift= 0.000 + RMSDP=3.65D-05 MaxDP=7.43D-04 OVMax= 8.62D-04 + + Cycle 2 Pass 1 IDiag 1: + E=-0.810271801842595 Delta-E= -0.000001206910 Rises=F Damp=F + DIIS: error= 2.60D-05 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin=-0.810271801842595 IErMin= 2 ErrMin= 2.60D-05 + ErrMax= 2.60D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.48D-08 BMatP= 4.08D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.189D+00 0.119D+01 + Coeff: -0.189D+00 0.119D+01 + Gap= 0.173 Goal= None Shift= 0.000 + RMSDP=9.79D-06 MaxDP=2.03D-04 DE=-1.21D-06 OVMax= 2.20D-04 + + Cycle 3 Pass 1 IDiag 1: + E=-0.810271858234536 Delta-E= -0.000000056392 Rises=F Damp=F + DIIS: error= 2.85D-06 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin=-0.810271858234536 IErMin= 3 ErrMin= 2.85D-06 + ErrMax= 2.85D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.35D-10 BMatP= 1.48D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.258D-01-0.207D+00 0.118D+01 + Coeff: 0.258D-01-0.207D+00 0.118D+01 + Gap= 0.173 Goal= None Shift= 0.000 + RMSDP=9.77D-07 MaxDP=2.02D-05 DE=-5.64D-08 OVMax= 1.96D-05 + + Cycle 4 Pass 1 IDiag 1: + E=-0.810271858647435 Delta-E= -0.000000000413 Rises=F Damp=F + DIIS: error= 1.53D-07 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin=-0.810271858647435 IErMin= 4 ErrMin= 1.53D-07 + ErrMax= 1.53D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.71D-13 BMatP= 1.35D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.367D-02 0.309D-01-0.196D+00 0.117D+01 + Coeff: -0.367D-02 0.309D-01-0.196D+00 0.117D+01 + Gap= 0.173 Goal= None Shift= 0.000 + RMSDP=5.18D-08 MaxDP=7.99D-07 DE=-4.13D-10 OVMax= 9.81D-07 + + Cycle 5 Pass 1 IDiag 1: + E=-0.810271858648645 Delta-E= -0.000000000001 Rises=F Damp=F + DIIS: error= 1.64D-08 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin=-0.810271858648645 IErMin= 5 ErrMin= 1.64D-08 + ErrMax= 1.64D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.10D-15 BMatP= 3.71D-13 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.469D-03-0.398D-02 0.256D-01-0.207D+00 0.118D+01 + Coeff: 0.469D-03-0.398D-02 0.256D-01-0.207D+00 0.118D+01 + Gap= 0.173 Goal= None Shift= 0.000 + RMSDP=5.00D-09 MaxDP=7.22D-08 DE=-1.21D-12 OVMax= 1.12D-07 + + SCF Done: E(RHF) = -0.810271858649 A.U. after 5 cycles + NFock= 5 Conv=0.50D-08 -V/T= 2.2004 + KE= 6.750017957876D-01 PE=-1.972274609780D+00 EE= 3.336162572013D-01 + Leave Link 502 at Fri Dec 4 13:17:29 2020, MaxMem= 33554432 cpu: 0.3 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) + Range of M.O.s used for correlation: 1 70 + NBasis= 70 NAE= 1 NBE= 1 NFC= 0 NFV= 0 + NROrb= 70 NOA= 1 NOB= 1 NVA= 69 NVB= 69 + + **** Warning!!: The largest alpha MO coefficient is 0.12372533D+02 + + Leave Link 801 at Fri Dec 4 13:17:29 2020, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l914.exe) + RHF ground state + Change in basis so generating new CIS guesses. + MDV= 33554432 DFT=F DoStab=F Mixed=F DoRPA=F DoScal=F NonHer=F + Keep R1, R2, and R3 ints in memory in canonical form, NReq=11207707. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 2485 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Making orbital integer symmetry assigments: + 40 initial guesses have been made. + Convergence on wavefunction: 0.001000000000000 + Davidson Disk Diagonalization: ConvIn= 1.00D-03 SkipCon=T Conv= 1.00D-03. + Max sub-space: 200 roots to seek: 40 dimension of matrix: 138 + Iteration 1 Dimension 40 NMult 0 NNew 40 + CISAX will form 40 AO SS matrices at one time. + NMat= 40 NSing= 40 JSym2X= 0. + New state 7 was old state 8 + New state 8 was old state 7 + Excitation Energies [eV] at current iteration: + Root 1 : 5.212974981564604 + Root 2 : 10.796880359532020 + Root 3 : 11.967394672872450 + Root 4 : 15.139752894286390 + Root 5 : 15.941070891989580 + Root 6 : 15.941070891989600 + Root 7 : 16.156167084783930 + Root 8 : 16.156167084784010 + Root 9 : 17.966925304832110 + Root 10 : 33.233080353283060 + Root 11 : 33.336116557335260 + Root 12 : 48.877460175563320 + Root 13 : 50.435067508423030 + Root 14 : 50.435067508423050 + Root 15 : 50.978999809970250 + Root 16 : 50.978999809970650 + Root 17 : 53.347124440626230 + Root 18 : 56.340887778347510 + Root 19 : 56.340887778347750 + Root 20 : 56.343439433029100 + Root 21 : 56.343439433029510 + Root 22 : 56.362693188693680 + Root 23 : 56.362693188693690 + Root 24 : 56.365123343171710 + Root 25 : 56.365123343171750 + Root 26 : 56.398259479907800 + Root 27 : 56.830160564268230 + Root 28 : 82.648655767201720 + Root 29 : 83.461868709595750 + Root 30 : 118.028612487453200 + Root 31 : 119.418678872801000 + Root 32 : 119.418678872801200 + Root 33 : 119.980806526824100 + Root 34 : 119.980806526828000 + Root 35 : 122.726382706374300 + Root 36 : 162.522526844482700 + Root 37 : 162.522526844482900 + Root 38 : 162.522923182311600 + Root 39 : 162.523080935168500 + Root 40 : 162.523080935169000 + Iteration 2 Dimension 61 NMult 40 NNew 21 + CISAX will form 21 AO SS matrices at one time. + NMat= 21 NSing= 21 JSym2X= 0. + Root 1 has converged. + Root 2 has converged. + Root 3 has converged. + Root 4 has converged. + Root 5 not converged, maximum delta is 0.074251579221729 + Root 6 not converged, maximum delta is 0.074251579221729 + Root 7 not converged, maximum delta is 0.081203367894669 + Root 8 not converged, maximum delta is 0.081203367894670 + Root 9 has converged. + Root 10 has converged. + Excitation Energies [eV] at current iteration: + Root 1 : 5.212940991237221 Change is -0.000033990327383 + Root 2 : 10.796834208102810 Change is -0.000046151429212 + Root 3 : 11.967341297535380 Change is -0.000053375337071 + Root 4 : 15.139746122543710 Change is -0.000006771742680 + Root 5 : 15.941064868370580 Change is -0.000006023618998 + Root 6 : 15.941064868370590 Change is -0.000006023619010 + Root 7 : 16.156159486792490 Change is -0.000007597991438 + Root 8 : 16.156159486792510 Change is -0.000007597991501 + Root 9 : 17.966911092005920 Change is -0.000014212826185 + Root 10 : 33.232962315792540 Change is -0.000118037490521 + Root 11 : 33.335992609741770 Change is -0.000123947593493 + Root 12 : 48.877397424075330 Change is -0.000062751487996 + Root 13 : 50.435003271321540 Change is -0.000064237101512 + Root 14 : 50.435003271321590 Change is -0.000064237101445 + Root 15 : 50.978935792196810 Change is -0.000064017773438 + Root 16 : 50.978935792197160 Change is -0.000064017773480 + Root 17 : 53.347049706223030 Change is -0.000074734403208 + Root 18 : 56.340752974163810 Change is -0.000134804183937 + Root 19 : 56.340752974164020 Change is -0.000134804183490 + Root 20 : 56.343310783685720 Change is -0.000128649343373 + Root 21 : 56.343310783685890 Change is -0.000128649343615 + Root 22 : 56.362555206540890 Change is -0.000137982152804 + Root 23 : 56.362555206540910 Change is -0.000137982152767 + Root 24 : 56.364986497041580 Change is -0.000136846130133 + Root 25 : 56.364986497041580 Change is -0.000136846130169 + Root 26 : 56.398133616368940 Change is -0.000125863538857 + Root 27 : 56.830028628152510 Change is -0.000131936115719 + Root 28 : 82.647989351059490 Change is -0.000666416142211 + Root 29 : 83.461202453288650 Change is -0.000666256307100 + Root 30 : 118.028177867343700 Change is -0.000434620109498 + Root 31 : 119.418239843303200 Change is -0.000439029497825 + Root 32 : 119.418239843303500 Change is -0.000439029497680 + Root 33 : 119.980363910075600 Change is -0.000442616748464 + Root 34 : 119.980363910079500 Change is -0.000442616748488 + Root 35 : 122.725945208806000 Change is -0.000437497568229 + Root 36 : 162.522526398456000 Change is -0.000000446026618 + Root 37 : 162.522526398456300 Change is -0.000000446026618 + Root 38 : 162.522922823459500 Change is -0.000000358852130 + Root 39 : 162.523080601263900 Change is -0.000000333904565 + Root 40 : 162.523080601264000 Change is -0.000000333905073 + Convergence achieved on expansion vectors. + *********************************************************************** + Excited states from singles matrix: + *********************************************************************** + + 1PDM for each excited state written to RWF 633 + Ground to excited state transition densities written to RWF 633 + Ground to excited state transition electric dipole moments (Au): + state X Y Z Dip. S. Osc. + 1 0.0000 0.0000 4.5690 20.8756 2.6661 + 2 0.0000 0.0000 0.0000 0.0000 0.0000 + 3 0.0000 0.0000 0.2853 0.0814 0.0239 + 4 0.0000 0.0000 0.0000 0.0000 0.0000 + 5 0.0528 1.5015 0.0000 2.2573 0.8816 + 6 1.5015 -0.0528 0.0000 2.2573 0.8816 + 7 0.0000 0.0000 0.0000 0.0000 0.0000 + 8 0.0000 0.0000 0.0000 0.0000 0.0000 + 9 0.0000 0.0000 1.0658 1.1360 0.5000 + 10 0.0000 0.0000 0.0000 0.0000 0.0000 + Ground to excited state transition velocity dipole moments (Au): + state X Y Z Dip. S. Osc. + 1 0.0000 0.0000 -0.1026 0.0105 0.0366 + 2 0.0000 0.0000 0.0000 0.0000 0.0000 + 3 0.0000 0.0000 0.1811 0.0328 0.0497 + 4 0.0000 0.0000 0.0000 0.0000 0.0000 + 5 -0.0203 -0.5774 0.0000 0.3338 0.3799 + 6 -0.5774 0.0203 0.0000 0.3338 0.3799 + 7 0.0000 0.0000 0.0000 0.0000 0.0000 + 8 0.0000 0.0000 0.0000 0.0000 0.0000 + 9 0.0000 0.0000 -0.4900 0.2401 0.2424 + 10 0.0000 0.0000 0.0000 0.0000 0.0000 + Ground to excited state transition magnetic dipole moments (Au): + state X Y Z + 1 0.0000 0.0000 0.0000 + 2 0.0000 0.0000 0.0000 + 3 0.0000 0.0000 0.0000 + 4 0.0000 0.0000 0.0000 + 5 1.8823 -0.0662 0.0000 + 6 -0.0662 -1.8823 0.0000 + 7 1.7882 -0.0421 0.0000 + 8 -0.0421 -1.7882 0.0000 + 9 0.0000 0.0000 0.0000 + 10 0.0000 0.0000 0.0000 + Ground to excited state transition velocity quadrupole moments (Au): + state XX YY ZZ XY XZ YZ + 1 0.0000 0.0000 -0.6690 0.0000 0.0000 0.0000 + 2 -0.7144 -0.7144 0.2674 0.0000 0.0000 0.0000 + 3 0.0000 0.0000 1.1804 0.0000 0.0000 0.0000 + 4 0.2471 0.2471 3.6394 0.0000 0.0000 0.0000 + 5 0.0000 0.0000 0.0000 0.0000 -0.0662 -1.8823 + 6 0.0000 0.0000 0.0000 0.0000 -1.8823 0.0662 + 7 0.0000 0.0000 0.0000 0.0000 -0.0455 -1.9293 + 8 0.0000 0.0000 0.0000 0.0000 -1.9293 0.0455 + 9 0.0000 0.0000 -3.1944 0.0000 0.0000 0.0000 + 10 0.0930 0.0930 0.1945 0.0000 0.0000 0.0000 + <0|del|b> * + <0|del|b> * + Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss) + state XX YY ZZ R(velocity) E-M Angle + 1 0.0000 0.0000 0.0000 0.0000 90.00 + 2 0.0000 0.0000 0.0000 0.0000 90.00 + 3 0.0000 0.0000 0.0000 0.0000 90.00 + 4 0.0000 0.0000 0.0000 0.0000 90.00 + 5 0.0000 0.0000 0.0000 0.0000 90.00 + 6 0.0000 0.0000 0.0000 0.0000 90.00 + 7 0.0000 0.0000 0.0000 0.0000 90.00 + 8 0.0000 0.0000 0.0000 0.0000 90.00 + 9 0.0000 0.0000 0.0000 0.0000 90.00 + 10 0.0000 0.0000 0.0000 0.0000 90.00 + 1/2[<0|r|b>* + (<0|rxdel|b>*)*] + Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss) + state XX YY ZZ R(length) + 1 0.0000 0.0000 0.0000 0.0000 + 2 0.0000 0.0000 0.0000 0.0000 + 3 0.0000 0.0000 0.0000 0.0000 + 4 0.0000 0.0000 0.0000 0.0000 + 5 -70.2491 70.2496 0.0000 0.0002 + 6 70.2496 -70.2491 0.0000 0.0002 + 7 0.0000 0.0000 0.0000 0.0000 + 8 0.0000 0.0000 0.0000 0.0000 + 9 0.0000 0.0000 0.0000 0.0000 + 10 0.0000 0.0000 0.0000 0.0000 + 1/2[<0|del|b>* + (<0|r|b>*)*] (Au) + state X Y Z Dip. S. Osc.(frdel) + 1 0.0000 0.0000 -0.4688 0.4688 0.3125 + 2 0.0000 0.0000 0.0000 0.0000 0.0000 + 3 0.0000 0.0000 0.0517 -0.0517 -0.0344 + 4 0.0000 0.0000 0.0000 0.0000 0.0000 + 5 -0.0011 -0.8670 0.0000 0.8681 0.5787 + 6 -0.8670 -0.0011 0.0000 0.8681 0.5787 + 7 0.0000 0.0000 0.0000 0.0000 0.0000 + 8 0.0000 0.0000 0.0000 0.0000 0.0000 + 9 0.0000 0.0000 -0.5222 0.5222 0.3482 + 10 0.0000 0.0000 0.0000 0.0000 0.0000 + + Excitation energies and oscillator strengths: + + Excited state symmetry could not be determined. + Excited State 1: Singlet-?Sym 5.2129 eV 237.84 nm f=2.6661 =0.000 + 1 -> 2 0.69355 + 1 -> 4 -0.13165 + + Excited state symmetry could not be determined. + Excited State 2: Singlet-?Sym 10.7968 eV 114.83 nm f=0.0000 =0.000 + 1 -> 3 0.70561 + + Excited state symmetry could not be determined. + Excited State 3: Singlet-?Sym 11.9673 eV 103.60 nm f=0.0239 =0.000 + 1 -> 2 0.13010 + 1 -> 4 0.69411 + + Excited state symmetry could not be determined. + Excited State 4: Singlet-?Sym 15.1397 eV 81.89 nm f=0.0000 =0.000 + 1 -> 5 0.70562 + + Excited state symmetry could not be determined. + Excited State 5: Singlet-?Sym 15.9411 eV 77.78 nm f=0.8816 =0.000 + 1 -> 6 0.68961 + 1 -> 7 -0.15618 + + Excited state symmetry could not be determined. + Excited State 6: Singlet-?Sym 15.9411 eV 77.78 nm f=0.8816 =0.000 + 1 -> 6 0.15618 + 1 -> 7 0.68961 + + Excited state symmetry could not be determined. + Excited State 7: Singlet-?Sym 16.1562 eV 76.74 nm f=0.0000 =0.000 + 1 -> 8 0.67017 + 1 -> 9 -0.22545 + + Excited state symmetry could not be determined. + Excited State 8: Singlet-?Sym 16.1562 eV 76.74 nm f=0.0000 =0.000 + 1 -> 8 0.22545 + 1 -> 9 0.67017 + + Excited state symmetry could not be determined. + Excited State 9: Singlet-?Sym 17.9669 eV 69.01 nm f=0.5000 =0.000 + 1 -> 10 0.70532 + + Excited state symmetry could not be determined. + Excited State 10: Singlet-?Sym 33.2330 eV 37.31 nm f=0.0000 =0.000 + 1 -> 11 0.70703 + This state for optimization and/or second-order correction. + Total Energy, E(CIS) = 0.411017087411 + Copying the excited state density for this state as the 1-particle RhoCI density. + SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 10 LETran= 190. + Leave Link 914 at Fri Dec 4 13:17:34 2020, MaxMem= 33554432 cpu: 0.7 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) + Windowed orbitals will be sorted by symmetry type. + Range of M.O.s used for correlation: 1 70 + NBasis= 70 NAE= 1 NBE= 1 NFC= 0 NFV= 0 + NROrb= 70 NOA= 1 NOB= 1 NVA= 69 NVB= 69 + + **** Warning!!: The largest alpha MO coefficient is 0.12372533D+02 + + Leave Link 801 at Fri Dec 4 13:17:34 2020, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe) + Closed-shell transformation, MDV= 33554432 ITran=4 ISComp=1. + Semi-Direct transformation. + ModeAB= 4 MOrb= 1 LenV= 33276843 + LASXX= 166635 LTotXX= 166635 LenRXX= 340516 + LTotAB= 173881 MaxLAS= 173110 LenRXY= 0 + NonZer= 507151 LenScr= 1441792 LnRSAI= 173110 + LnScr1= 720896 LExtra= 0 Total= 2676314 + MaxDsk= -1 SrtSym= T ITran= 4 + DoSDTr: NPSUse= 1 + JobTyp=0 Pass 1: I= 1 to 1. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Complete sort for second half transformation. + Second half transformation complete. + Spin components of T(2) and E(2): + alpha-alpha T2 = 0.0000000000D+00 E2= 0.0000000000D+00 + alpha-beta T2 = 0.2974931713D+00 E2= -0.1219588890D+00 + beta-beta T2 = 0.0000000000D+00 E2= 0.0000000000D+00 + ANorm= 0.1139075578D+01 + E2 = -0.1219588890D+00 EUMP2 = -0.93223074766068D+00 + Leave Link 804 at Fri Dec 4 13:17:35 2020, MaxMem= 33554432 cpu: 0.3 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe) + CIDS: MDV= 33554432. + IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0 + Using DD3R+UMP44R for 1st iteration, S=T. + Using DD4RQ for 2nd and later iterations. + Keep R2 and R3 ints in memory in canonical form, NReq=8119048. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 2485 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Coupled Cluster theory with single and double substitutions + =========================================================== + Iterations= 50 Convergence= 0.100D-07 + Iteration Nr. 1 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + MP4(R+Q)= 0.36281937D-01 + Maximum subspace dimension= 5 + Norm of the A-vectors is 2.6637528D-01 conv= 1.00D-06. + RLE energy= -0.1702902087 + E3= -0.71514195D-01 EUMP3= -0.10037449426D+01 + E4(DQ)= -0.32444794D-01 UMP4(DQ)= -0.10361897366D+01 + E4(SDQ)= -0.46396572D-01 UMP4(SDQ)= -0.10501415144D+01 + VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: + DE(Corr)= -0.15657732 E(Corr)= -0.96684917468 + NORM(A)= 0.13412367D+01 + Iteration Nr. 2 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Norm of the A-vectors is 1.0061334D-01 conv= 1.00D-06. + RLE energy= -0.2074398201 + DE(Corr)= -0.19261195 E(CORR)= -1.0028838095 Delta=-3.60D-02 + NORM(A)= 0.14736929D+01 + Iteration Nr. 3 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Norm of the A-vectors is 1.1108005D-01 conv= 1.00D-06. + RLE energy= -0.1748658428 + DE(Corr)= -0.18697484 E(CORR)= -0.99724669413 Delta= 5.64D-03 + NORM(A)= 0.13427371D+01 + Iteration Nr. 4 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Norm of the A-vectors is 7.8532754D-02 conv= 1.00D-06. + RLE energy= -0.1947287166 + DE(Corr)= -0.18961355 E(CORR)= -0.99988540797 Delta=-2.64D-03 + NORM(A)= 0.14214498D+01 + Iteration Nr. 5 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Norm of the A-vectors is 2.7167765D-02 conv= 1.00D-06. + RLE energy= -0.1894114423 + DE(Corr)= -0.18989938 E(CORR)= -1.0001712368 Delta=-2.86D-04 + NORM(A)= 0.13991658D+01 + Iteration Nr. 6 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Norm of the A-vectors is 2.8604367D-03 conv= 1.00D-06. + RLE energy= -0.1899362165 + DE(Corr)= -0.18990770 E(CORR)= -1.0001795588 Delta=-8.32D-06 + NORM(A)= 0.14013702D+01 + Iteration Nr. 7 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Norm of the A-vectors is 2.9174100D-05 conv= 1.00D-06. + RLE energy= -0.1899226856 + DE(Corr)= -0.18993529 E(CORR)= -1.0002071501 Delta=-2.76D-05 + NORM(A)= 0.14013193D+01 + Iteration Nr. 8 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Norm of the A-vectors is 8.4853154D-05 conv= 1.00D-06. + RLE energy= -0.1899404402 + DE(Corr)= -0.18993834 E(CORR)= -1.0002101949 Delta=-3.04D-06 + NORM(A)= 0.14013905D+01 + Iteration Nr. 9 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Norm of the A-vectors is 1.5770768D-05 conv= 1.00D-06. + RLE energy= -0.1899371847 + DE(Corr)= -0.18993744 E(CORR)= -1.0002092937 Delta= 9.01D-07 + NORM(A)= 0.14013777D+01 + Iteration Nr. 10 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Norm of the A-vectors is 3.3634783D-06 conv= 1.00D-06. + RLE energy= -0.1899374128 + DE(Corr)= -0.18993769 E(CORR)= -1.0002095517 Delta=-2.58D-07 + NORM(A)= 0.14013787D+01 + Iteration Nr. 11 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Norm of the A-vectors is 1.8693761D-06 conv= 1.00D-06. + RLE energy= -0.1899376933 + DE(Corr)= -0.18993769 E(CORR)= -1.0002095454 Delta= 6.26D-09 + NORM(A)= 0.14013798D+01 + Iteration Nr. 12 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Norm of the A-vectors is 1.0665669D-07 conv= 1.00D-06. + RLE energy= -0.1899376786 + DE(Corr)= -0.18993768 E(CORR)= -1.0002095354 Delta= 1.00D-08 + NORM(A)= 0.14013798D+01 + Iteration Nr. 13 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Norm of the A-vectors is 1.7265473D-08 conv= 1.00D-06. + RLE energy= -0.1899376776 + DE(Corr)= -0.18993768 E(CORR)= -1.0002095347 Delta= 6.43D-10 + NORM(A)= 0.14013798D+01 + CI/CC converged in 13 iterations to DelEn= 6.43D-10 Conv= 1.00D-08 ErrA1= 1.73D-08 Conv= 1.00D-06 + Dominant configurations: + *********************** + Spin Case I J A B Value + AA 1 3 0.166817D+00 + ABAB 1 1 2 2 -0.925791D+00 + ABAB 1 1 2 4 -0.146726D+00 + ABAB 1 1 4 2 -0.146726D+00 + Largest amplitude= 9.26D-01 + + Z-AMPLITUDE ITERATIONS + + + ====================================== + + EOM-CCSD + + ====================================== + + Processing Closed Shell Singlets + + ***************************************************** + Starting Irrep 1 + Dimension of the space: + Singles AA= 69, Singles BB= 69, Doubles AA= 0, + Doubles AB= 4761, Doubles BB= 0, Total= 4830 + EnOnly = T DoTwo = F, DoSame = F, DoRgt = T, DoLft = F, DoTrip = F, + MSek = 10, InMSek = 10, MConv = 10, MaxMI = 200, Conv = 1.00D-05 + + Right Eigenvector. + + Vector Nr. 1 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 2 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 3 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 4 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 5 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 6 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 7 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 8 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 9 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 10 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 10, NOld= 0, NNew= 10 + Right eigenvalues (eV) at iteration 1 + Root 1 = 10.533044163196 + Root 2 = 15.587792612134 + Root 3 = 17.295494109935 + Root 4 = 20.073673104930 + Root 5 = 20.916051394091 + Root 6 = 20.916051394091 + Root 7 = 21.151149493743 + Root 8 = 21.151149493743 + Root 9 = 23.023951065373 + Root 10 = 38.440208273624 + Right complex eigenvalues found among the MSek states: 2 + Norms of the Right Residuals + Root I= 1 Norm= 4.05D-01 Max= 7.52D-02 + Root I= 2 Norm= 4.71D-01 Max= 1.93D-01 + Root I= 3 Norm= 4.87D-01 Max= 1.34D-01 + Root I= 4 Norm= 3.50D-01 Max= 1.54D-01 + Root I= 5 Norm= 3.67D-01 Max= 1.78D-01 + Root I= 6 Norm= 3.67D-01 Max= 1.77D-01 + Root I= 7 Norm= 3.75D-01 Max= 1.79D-01 + Root I= 8 Norm= 3.75D-01 Max= 1.77D-01 + Root I= 9 Norm= 4.07D-01 Max= 1.57D-01 + Root I= 10 Norm= 5.81D-01 Max= 2.08D-01 + Root I= 11 Norm= 8.53D-01 Max= 7.64D-01 + Root I= 12 Norm= 8.53D-01 Max= 7.57D-01 + New vectors created: 12 + + Right Eigenvector. + + Vector Nr. 11 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 12 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 13 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 14 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 15 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 16 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 17 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 18 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 19 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 20 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 21 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 22 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 22, NOld= 10, NNew= 12 + Right eigenvalues (eV) at iteration 2 + Root 1 = 9.155477131384 + Root 2 = 11.826198434285 + Root 3 = 13.159692105140 + Root 4 = 13.345680023522 + Root 5 = 16.551907834906 + Root 6 = 16.551907834906 + Root 7 = 16.625345497549 + Root 8 = 16.629367878984 + Root 9 = 16.629367878984 + Root 10 = 17.726318823437 + Right complex eigenvalues found among the MSek states: 2 + Norms of the Right Residuals + Root I= 1 Norm= 1.41D-01 Max= 4.41D-02 + Root I= 2 Norm= 4.01D-01 Max= 1.25D-01 + Root I= 3 Norm= 1.48D-01 Max= 6.51D-02 + Root I= 4 Norm= 1.51D-01 Max= 9.13D-02 + Root I= 5 Norm= 1.79D-01 Max= 3.80D-02 + Root I= 6 Norm= 1.78D-01 Max= 4.02D-02 + Root I= 7 Norm= 2.13D-01 Max= 4.98D-02 + Root I= 8 Norm= 1.07D-01 Max= 4.97D-02 + Root I= 9 Norm= 1.07D-01 Max= 3.78D-02 + Root I= 10 Norm= 2.63D-01 Max= 9.71D-02 + Root I= 11 Norm= 6.88D-01 Max= 3.48D-01 + Root I= 12 Norm= 6.88D-01 Max= 4.20D-01 + New vectors created: 12 + + Right Eigenvector. + + Vector Nr. 23 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 24 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 25 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 26 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 27 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 28 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 29 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 30 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 31 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 32 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 33 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 34 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 34, NOld= 22, NNew= 12 + Right eigenvalues (eV) at iteration 3 + Root 1 = 9.059604126693 + Root 2 = 9.715729660651 + Root 3 = 12.962999523854 + Root 4 = 13.044249204789 + Root 5 = 16.107686393441 + Root 6 = 16.266136988756 + Root 7 = 16.266136988756 + Root 8 = 16.419022294829 + Root 9 = 16.419022294829 + Root 10 = 16.431176252113 + Right complex eigenvalues found among the MSek states: 2 + Norms of the Right Residuals + Root I= 1 Norm= 2.53D-02 Max= 5.91D-03 + Root I= 2 Norm= 2.46D-01 Max= 5.41D-02 + Root I= 3 Norm= 3.26D-02 Max= 6.84D-03 + Root I= 4 Norm= 3.51D-02 Max= 8.49D-03 + Root I= 5 Norm= 4.33D-02 Max= 8.33D-03 + Root I= 6 Norm= 4.63D-02 Max= 9.98D-03 + Root I= 7 Norm= 4.67D-02 Max= 9.67D-03 + Root I= 8 Norm= 2.49D-02 Max= 6.85D-03 + Root I= 9 Norm= 2.49D-02 Max= 6.20D-03 + Root I= 10 Norm= 9.30D-02 Max= 2.21D-02 + Root I= 11 Norm= 6.77D-01 Max= 3.10D-01 + Root I= 12 Norm= 6.77D-01 Max= 4.01D-01 + New vectors created: 12 + + Right Eigenvector. + + Vector Nr. 35 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 36 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 37 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 38 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 39 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 40 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 41 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 42 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 43 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 44 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 45 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 46 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 46, NOld= 34, NNew= 12 + Right eigenvalues (eV) at iteration 4 + Root 1 = 9.059573150841 + Root 2 = 9.323279696531 + Root 3 = 12.955543305898 + Root 4 = 12.993056226862 + Root 5 = 16.083490447697 + Root 6 = 16.244431815207 + Root 7 = 16.244431815207 + Root 8 = 16.312026506388 + Root 9 = 16.397688131621 + Root 10 = 16.397688131621 + Right complex eigenvalues found among the MSek states: 2 + Norms of the Right Residuals + Root I= 1 Norm= 3.82D-03 Max= 1.07D-03 + Root I= 2 Norm= 1.71D-01 Max= 3.05D-02 + Root I= 3 Norm= 5.05D-03 Max= 1.42D-03 + Root I= 4 Norm= 9.43D-03 Max= 2.36D-03 + Root I= 5 Norm= 8.62D-03 Max= 1.79D-03 + Root I= 6 Norm= 1.14D-02 Max= 2.84D-03 + Root I= 7 Norm= 1.15D-02 Max= 2.85D-03 + Root I= 8 Norm= 2.30D-02 Max= 3.99D-03 + Root I= 9 Norm= 5.18D-03 Max= 1.00D-03 + Root I= 10 Norm= 5.18D-03 Max= 9.79D-04 + Root I= 11 Norm= 6.25D-01 Max= 3.60D-01 + Root I= 12 Norm= 6.25D-01 Max= 3.69D-01 + New vectors created: 12 + + Right Eigenvector. + + Vector Nr. 47 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 48 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 49 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 50 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 51 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 52 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 53 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 54 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 55 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 56 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 57 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 58 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 58, NOld= 46, NNew= 12 + Right eigenvalues (eV) at iteration 5 + Root 1 = 9.059695001206 + Root 2 = 9.084664679346 + Root 3 = 12.954655409575 + Root 4 = 12.990346166537 + Root 5 = 16.076424012058 + Root 6 = 16.232362760180 + Root 7 = 16.232362760186 + Root 8 = 16.293976114922 + Root 9 = 16.395624730278 + Root 10 = 16.395624730278 + Norms of the Right Residuals + Root I= 1 Norm= 5.61D-04 Max= 9.11D-05 + Root I= 2 Norm= 2.28D-02 Max= 4.24D-03 + Root I= 3 Norm= 6.83D-04 Max= 1.39D-04 + Root I= 4 Norm= 1.16D-03 Max= 2.85D-04 + Root I= 5 Norm= 2.28D-03 Max= 4.00D-04 + Root I= 6 Norm= 2.06D-03 Max= 4.65D-04 + Root I= 7 Norm= 2.06D-03 Max= 4.55D-04 + Root I= 8 Norm= 6.50D-03 Max= 1.13D-03 + Root I= 9 Norm= 8.63D-04 Max= 1.68D-04 + Root I= 10 Norm= 8.65D-04 Max= 1.68D-04 + New vectors created: 10 + + Right Eigenvector. + + Vector Nr. 59 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 60 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 61 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 62 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 63 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 64 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 65 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 66 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 67 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 68 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 68, NOld= 58, NNew= 10 + Right eigenvalues (eV) at iteration 6 + Root 1 = 9.059659708037 + Root 2 = 9.077838968508 + Root 3 = 12.954611693220 + Root 4 = 12.990317282316 + Root 5 = 16.075646529402 + Root 6 = 16.231991473695 + Root 7 = 16.231991473695 + Root 8 = 16.288850589058 + Root 9 = 16.395551808620 + Root 10 = 16.395551808620 + Right complex eigenvalues found among the MSek states: 2 + Norms of the Right Residuals + Root I= 1 Norm= 5.49D-05 Max= 7.84D-06 + Root I= 2 Norm= 2.45D-03 Max= 5.81D-04 + Root I= 3 Norm= 7.43D-05 Max= 1.11D-05 + Root I= 4 Norm= 1.81D-04 Max= 4.41D-05 + Root I= 5 Norm= 3.93D-04 Max= 6.15D-05 + Root I= 6 Norm= 4.14D-04 Max= 8.69D-05 + Root I= 7 Norm= 5.14D-04 Max= 9.81D-05 + Root I= 8 Norm= 1.14D-03 Max= 2.13D-04 + Root I= 9 Norm= 9.04D-05 Max= 1.42D-05 + Root I= 10 Norm= 9.04D-05 Max= 1.46D-05 + Root I= 11 Norm= 6.25D-01 Max= 3.34D-01 + Root I= 12 Norm= 6.25D-01 Max= 3.15D-01 + New vectors created: 12 + + Right Eigenvector. + + Vector Nr. 69 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 70 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 71 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 72 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 73 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 74 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 75 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 76 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 77 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 78 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 79 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 80 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 80, NOld= 68, NNew= 12 + Right eigenvalues (eV) at iteration 7 + Root 1 = 9.059657549979 + Root 2 = 9.077969405647 + Root 3 = 12.954604009397 + Root 4 = 12.990313956808 + Root 5 = 16.075629727421 + Root 6 = 16.231971780696 + Root 7 = 16.231971780701 + Root 8 = 16.288751005576 + Root 9 = 16.395578553312 + Root 10 = 16.395578553312 + Norms of the Right Residuals + Root I= 1 Norm= 5.57D-06 Max= 1.10D-06 + Root I= 2 Norm= 3.10D-04 Max= 4.99D-05 + Root I= 3 Norm= 8.29D-06 Max= 1.83D-06 + Root I= 4 Norm= 2.39D-05 Max= 6.68D-06 + Root I= 5 Norm= 4.81D-05 Max= 6.22D-06 + Root I= 6 Norm= 3.76D-05 Max= 5.42D-06 + Root I= 7 Norm= 3.77D-05 Max= 5.77D-06 + Root I= 8 Norm= 1.86D-04 Max= 3.81D-05 + Root I= 9 Norm= 2.45D-05 Max= 4.64D-06 + Root I= 10 Norm= 2.45D-05 Max= 4.23D-06 + New vectors created: 9 + + Right Eigenvector. + + Vector Nr. 81 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 82 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 83 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 84 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 85 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 86 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 87 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 88 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 89 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 89, NOld= 80, NNew= 9 + Right eigenvalues (eV) at iteration 8 + Root 1 = 9.059657663339 + Root 2 = 9.077952292273 + Root 3 = 12.954604919704 + Root 4 = 12.990314543743 + Root 5 = 16.075620493686 + Root 6 = 16.231963566994 + Root 7 = 16.231963566994 + Root 8 = 16.288754605393 + Root 9 = 16.395581798517 + Root 10 = 16.395581798653 + Norms of the Right Residuals + Root I= 1 Norm= 2.23D-06 Max= 4.47D-07 + Root I= 2 Norm= 4.09D-05 Max= 4.81D-06 + Root I= 3 Norm= 9.77D-07 Max= 2.05D-07 + Root I= 4 Norm= 2.19D-06 Max= 4.37D-07 + Root I= 5 Norm= 5.44D-06 Max= 1.19D-06 + Root I= 6 Norm= 6.41D-06 Max= 1.31D-06 + Root I= 7 Norm= 8.41D-06 Max= 1.73D-06 + Root I= 8 Norm= 2.16D-05 Max= 3.45D-06 + Root I= 9 Norm= 3.85D-06 Max= 7.82D-07 + Root I= 10 Norm= 3.85D-06 Max= 6.69D-07 + New vectors created: 7 + + Right Eigenvector. + + Vector Nr. 90 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 91 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 92 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 93 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 94 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 95 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 96 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 96, NOld= 89, NNew= 7 + Right eigenvalues (eV) at iteration 9 + Root 1 = 9.059657663354 + Root 2 = 9.077949572758 + Root 3 = 12.954604948877 + Root 4 = 12.990314578897 + Root 5 = 16.075620049358 + Root 6 = 16.231962407485 + Root 7 = 16.231962407485 + Root 8 = 16.288753047519 + Root 9 = 16.395581571866 + Root 10 = 16.395581572520 + Norms of the Right Residuals + Root I= 1 Norm= 2.23D-06 Max= 4.47D-07 + Root I= 2 Norm= 3.62D-06 Max= 9.00D-07 + Root I= 3 Norm= 8.65D-07 Max= 1.55D-07 + Root I= 4 Norm= 1.56D-06 Max= 3.44D-07 + Root I= 5 Norm= 5.57D-07 Max= 1.25D-07 + Root I= 6 Norm= 1.53D-06 Max= 2.24D-07 + Root I= 7 Norm= 1.74D-06 Max= 2.28D-07 + Root I= 8 Norm= 2.39D-06 Max= 5.02D-07 + Root I= 9 Norm= 5.47D-07 Max= 9.18D-08 + Root I= 10 Norm= 5.44D-07 Max= 8.16D-08 + New vectors created: 4 + + Right Eigenvector. + + Vector Nr. 97 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 98 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 99 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 100 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 100, NOld= 96, NNew= 4 + Right eigenvalues (eV) at iteration 10 + Root 1 = 9.059657663355 + Root 2 = 9.077949572758 + Root 3 = 12.954604948877 + Root 4 = 12.990314578897 + Root 5 = 16.075620049358 + Root 6 = 16.231962452708 + Root 7 = 16.231962452708 + Root 8 = 16.288753047519 + Root 9 = 16.395581563076 + Root 10 = 16.395581564750 + Norms of the Right Residuals + Root I= 1 Norm= 2.23D-06 Max= 4.47D-07 + Root I= 2 Norm= 3.62D-06 Max= 9.00D-07 + Root I= 3 Norm= 8.65D-07 Max= 1.55D-07 + Root I= 4 Norm= 1.56D-06 Max= 3.44D-07 + Root I= 5 Norm= 5.57D-07 Max= 1.25D-07 + Root I= 6 Norm= 2.82D-07 Max= 3.51D-08 + Root I= 7 Norm= 2.36D-07 Max= 3.07D-08 + Root I= 8 Norm= 2.39D-06 Max= 5.02D-07 + Root I= 9 Norm= 1.97D-07 Max= 2.27D-08 + Root I= 10 Norm= 2.26D-07 Max= 2.53D-08 + New vectors created: 4 + + Right Eigenvector. + + Vector Nr. 101 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 102 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 103 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 104 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 104, NOld= 100, NNew= 4 + Right eigenvalues (eV) at iteration 11 + Root 1 = 9.059657663354 + Root 2 = 9.077949572758 + Root 3 = 12.954604948877 + Root 4 = 12.990314578897 + Root 5 = 16.075620049358 + Root 6 = 16.231962462105 + Root 7 = 16.231962463566 + Root 8 = 16.288753047519 + Root 9 = 16.395581553065 + Root 10 = 16.395581555408 + Norms of the Right Residuals + Root I= 1 Norm= 2.23D-06 Max= 4.47D-07 + Root I= 2 Norm= 3.62D-06 Max= 9.00D-07 + Root I= 3 Norm= 8.65D-07 Max= 1.55D-07 + Root I= 4 Norm= 1.56D-06 Max= 3.44D-07 + Root I= 5 Norm= 5.57D-07 Max= 1.25D-07 + Root I= 6 Norm= 1.90D-07 Max= 3.08D-08 + Root I= 7 Norm= 2.13D-07 Max= 3.78D-08 + Root I= 8 Norm= 2.39D-06 Max= 5.02D-07 + Root I= 9 Norm= 2.32D-07 Max= 2.53D-08 + Root I= 10 Norm= 2.10D-07 Max= 2.49D-08 + New vectors created: 4 + + Right Eigenvector. + + Vector Nr. 105 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 106 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 107 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 108 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 108, NOld= 104, NNew= 4 + Right eigenvalues (eV) at iteration 12 + Root 1 = 9.059657663355 + Root 2 = 9.077949572758 + Root 3 = 12.954604948877 + Root 4 = 12.990314578897 + Root 5 = 16.075620049358 + Root 6 = 16.231962463893 + Root 7 = 16.231962463893 + Root 8 = 16.288753047519 + Root 9 = 16.395581554196 + Root 10 = 16.395581554196 + Norms of the Right Residuals + Root I= 1 Norm= 2.23D-06 Max= 4.47D-07 + Root I= 2 Norm= 3.62D-06 Max= 9.00D-07 + Root I= 3 Norm= 8.65D-07 Max= 1.55D-07 + Root I= 4 Norm= 1.56D-06 Max= 3.44D-07 + Root I= 5 Norm= 5.57D-07 Max= 1.25D-07 + Root I= 6 Norm= 1.68D-07 Max= 3.15D-08 + Root I= 7 Norm= 1.38D-07 Max= 2.13D-08 + Root I= 8 Norm= 2.39D-06 Max= 5.02D-07 + Root I= 9 Norm= 2.41D-07 Max= 2.47D-08 + Root I= 10 Norm= 2.37D-07 Max= 2.86D-08 + New vectors created: 3 + + Right Eigenvector. + + Vector Nr. 109 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 110 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 111 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 111, NOld= 108, NNew= 3 + Right eigenvalues (eV) at iteration 13 + Root 1 = 9.059657663354 + Root 2 = 9.077949572758 + Root 3 = 12.954604948877 + Root 4 = 12.990314578897 + Root 5 = 16.075620049358 + Root 6 = 16.231962464068 + Root 7 = 16.231962464068 + Root 8 = 16.288753047519 + Root 9 = 16.395581553759 + Root 10 = 16.395581554572 + Norms of the Right Residuals + Root I= 1 Norm= 2.23D-06 Max= 4.47D-07 + Root I= 2 Norm= 3.62D-06 Max= 9.00D-07 + Root I= 3 Norm= 8.65D-07 Max= 1.55D-07 + Root I= 4 Norm= 1.56D-06 Max= 3.44D-07 + Root I= 5 Norm= 5.57D-07 Max= 1.25D-07 + Root I= 6 Norm= 1.57D-07 Max= 2.70D-08 + Root I= 7 Norm= 1.33D-07 Max= 1.88D-08 + Root I= 8 Norm= 2.39D-06 Max= 5.02D-07 + Root I= 9 Norm= 2.18D-07 Max= 2.89D-08 + Root I= 10 Norm= 2.05D-07 Max= 2.58D-08 + New vectors created: 1 + + Right Eigenvector. + + Vector Nr. 112 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 112, NOld= 111, NNew= 1 + Right eigenvalues (eV) at iteration 14 + Root 1 = 9.059657663355 + Root 2 = 9.077949572758 + Root 3 = 12.954604948877 + Root 4 = 12.990314578897 + Root 5 = 16.075620049358 + Root 6 = 16.231962464067 + Root 7 = 16.231962464067 + Root 8 = 16.288753047519 + Root 9 = 16.395581553238 + Root 10 = 16.395581554657 + Norms of the Right Residuals + Root I= 1 Norm= 2.23D-06 Max= 4.47D-07 + Root I= 2 Norm= 3.62D-06 Max= 9.00D-07 + Root I= 3 Norm= 8.65D-07 Max= 1.55D-07 + Root I= 4 Norm= 1.56D-06 Max= 3.44D-07 + Root I= 5 Norm= 5.57D-07 Max= 1.25D-07 + Root I= 6 Norm= 1.55D-07 Max= 2.74D-08 + Root I= 7 Norm= 1.40D-07 Max= 1.90D-08 + Root I= 8 Norm= 2.39D-06 Max= 5.02D-07 + Root I= 9 Norm= 1.92D-07 Max= 2.36D-08 + Root I= 10 Norm= 1.84D-07 Max= 2.38D-08 + New vectors created: 0 + Final Eigenvalues for Irrep 1: + Root Hartree eV nm + 1 0.332936307459 9.059657663355 136.853060180744 + 2 0.333608522790 9.077949572758 136.577303661243 + 3 0.476072992660 12.954604948877 95.706652600587 + 4 0.477385297473 12.990314578897 95.443560499618 + 5 0.590768192157 16.075620049358 77.125602098909 + 6 0.596513670429 16.231962464067 76.382746581915 + 7 0.596513670429 16.231962464067 76.382746581915 + 8 0.598600686060 16.288753047519 76.116438858334 + 9 0.602526561578 16.395581553238 75.620487836562 + 10 0.602526561630 16.395581554657 75.620487830016 + + ============================================== + + EOM-CCSD transition properties + + ============================================== + + Excitation energies and oscillator strengths: + + ---------------------------------------------- + Excited State 1: Singlet-A 9.0597 eV 136.85 nm f=? + Right Eigenvector + Alpha Singles Amplitudes + I SymI A SymA Value + 1 1 2 1 0.637013 + Beta Singles Amplitudes + I SymI A SymA Value + 1 1 2 1 0.637013 + Alpha-Beta Doubles Amplitudes + I SymI J SymJ A SymA B SymB Value + 1 1 1 1 2 1 3 1 -0.283413 + 1 1 1 1 3 1 2 1 -0.283413 + + ---------------------------------------------- + Excited State 2: Singlet-A 9.0779 eV 136.58 nm f=? + Right Eigenvector + Alpha Singles Amplitudes + I SymI A SymA Value + 1 1 3 1 0.225568 + Beta Singles Amplitudes + I SymI A SymA Value + 1 1 3 1 0.225568 + Alpha-Beta Doubles Amplitudes + I SymI J SymJ A SymA B SymB Value + 1 1 1 1 2 1 2 1 -0.936736 + + ---------------------------------------------- + Excited State 3: Singlet-A 12.9546 eV 95.71 nm f=? + Right Eigenvector + Alpha Singles Amplitudes + I SymI A SymA Value + 1 1 2 1 0.107080 + 1 1 4 1 -0.511025 + Beta Singles Amplitudes + I SymI A SymA Value + 1 1 2 1 0.107080 + 1 1 4 1 -0.511025 + Alpha-Beta Doubles Amplitudes + I SymI J SymJ A SymA B SymB Value + 1 1 1 1 2 1 3 1 0.451373 + 1 1 1 1 2 1 5 1 -0.110057 + 1 1 1 1 3 1 2 1 0.451373 + 1 1 1 1 5 1 2 1 -0.110057 + + ---------------------------------------------- + Excited State 4: Singlet-A 12.9903 eV 95.44 nm f=? + Right Eigenvector + Alpha Singles Amplitudes + I SymI A SymA Value + 1 1 3 1 0.469675 + Beta Singles Amplitudes + I SymI A SymA Value + 1 1 3 1 0.469675 + Alpha-Beta Doubles Amplitudes + I SymI J SymJ A SymA B SymB Value + 1 1 1 1 2 1 2 1 0.277979 + 1 1 1 1 2 1 4 1 -0.458236 + 1 1 1 1 4 1 2 1 -0.458236 + 1 1 1 1 4 1 4 1 -0.164631 + + ---------------------------------------------- + Excited State 5: Singlet-A 16.0756 eV 77.13 nm f=? + Right Eigenvector + Alpha Singles Amplitudes + I SymI A SymA Value + 1 1 2 1 -0.110348 + 1 1 4 1 -0.163167 + 1 1 10 1 0.390848 + Beta Singles Amplitudes + I SymI A SymA Value + 1 1 2 1 -0.110348 + 1 1 4 1 -0.163167 + 1 1 10 1 0.390848 + Alpha-Beta Doubles Amplitudes + I SymI J SymJ A SymA B SymB Value + 1 1 1 1 2 1 3 1 -0.229495 + 1 1 1 1 2 1 5 1 -0.496760 + 1 1 1 1 3 1 2 1 -0.229495 + 1 1 1 1 5 1 2 1 -0.496760 + + ---------------------------------------------- + Excited State 6: Singlet-A 16.2320 eV 76.38 nm f=? + Right Eigenvector + Alpha Singles Amplitudes + I SymI A SymA Value + 1 1 9 1 -0.491078 + Beta Singles Amplitudes + I SymI A SymA Value + 1 1 9 1 -0.491078 + Alpha-Beta Doubles Amplitudes + I SymI J SymJ A SymA B SymB Value + 1 1 1 1 2 1 6 1 0.120502 + 1 1 1 1 2 1 7 1 -0.480108 + 1 1 1 1 6 1 2 1 0.120502 + 1 1 1 1 7 1 2 1 -0.480108 + + ---------------------------------------------- + Excited State 7: Singlet-A 16.2320 eV 76.38 nm f=? + Right Eigenvector + Alpha Singles Amplitudes + I SymI A SymA Value + 1 1 8 1 -0.495217 + Beta Singles Amplitudes + I SymI A SymA Value + 1 1 8 1 -0.495217 + Alpha-Beta Doubles Amplitudes + I SymI J SymJ A SymA B SymB Value + 1 1 1 1 2 1 6 1 -0.487260 + 1 1 1 1 6 1 2 1 -0.487260 + + ---------------------------------------------- + Excited State 8: Singlet-A 16.2888 eV 76.12 nm f=? + Right Eigenvector + Alpha Singles Amplitudes + I SymI A SymA Value + 1 1 3 1 -0.209970 + 1 1 5 1 -0.506629 + Beta Singles Amplitudes + I SymI A SymA Value + 1 1 3 1 -0.209970 + 1 1 5 1 -0.506629 + Alpha-Beta Doubles Amplitudes + I SymI J SymJ A SymA B SymB Value + 1 1 1 1 2 1 2 1 -0.181890 + 1 1 1 1 2 1 4 1 -0.197549 + 1 1 1 1 2 1 10 1 0.368546 + 1 1 1 1 4 1 2 1 -0.197549 + 1 1 1 1 10 1 2 1 0.368546 + + ---------------------------------------------- + Excited State 9: Singlet-A 16.3956 eV 75.62 nm f=? + Right Eigenvector + Alpha Singles Amplitudes + I SymI A SymA Value + 1 1 6 1 -0.502456 + 1 1 7 1 0.106404 + Beta Singles Amplitudes + I SymI A SymA Value + 1 1 6 1 -0.502456 + 1 1 7 1 0.106404 + Alpha-Beta Doubles Amplitudes + I SymI J SymJ A SymA B SymB Value + 1 1 1 1 2 1 8 1 -0.456490 + 1 1 1 1 2 1 9 1 0.140669 + 1 1 1 1 8 1 2 1 -0.456490 + 1 1 1 1 9 1 2 1 0.140669 + + ---------------------------------------------- + Excited State 10: Singlet-A 16.3956 eV 75.62 nm f=? + Right Eigenvector + Alpha Singles Amplitudes + I SymI A SymA Value + 1 1 6 1 -0.252952 + 1 1 7 1 -0.446989 + Beta Singles Amplitudes + I SymI A SymA Value + 1 1 6 1 -0.252952 + 1 1 7 1 -0.446989 + Alpha-Beta Doubles Amplitudes + I SymI J SymJ A SymA B SymB Value + 1 1 1 1 2 1 8 1 -0.271763 + 1 1 1 1 2 1 9 1 -0.392831 + 1 1 1 1 8 1 2 1 -0.271763 + 1 1 1 1 9 1 2 1 -0.392831 + Total Energy, E(EOM-CCSD) = -0.397682973116 + SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=2 NState= 10 LETran= 350. + Discarding MO integrals. + Leave Link 913 at Fri Dec 4 13:18:28 2020, MaxMem= 33554432 cpu: 7.3 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l108.exe) + Variable Step Value + -------- ---- ----------- + 1 60 6.614041 + Leave Link 108 at Fri Dec 4 13:18:28 2020, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe) + --------------------------------------------------------------------------------------------------- + Z-MATRIX (ANGSTROMS AND DEGREES) + CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J + --------------------------------------------------------------------------------------------------- + 1 1 H + 2 2 H 1 3.500000( 1) + --------------------------------------------------------------------------------------------------- + Z-Matrix orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 0.000000 0.000000 3.500000 + --------------------------------------------------------------------- + Symmetry turned off by external request. + Stoichiometry H2 + Framework group D*H[C*(H.H)] + Deg. of freedom 1 + Full point group D*H NOp 8 + Rotational constants (GHZ): 0.0000000 81.8702205 81.8702205 + Leave Link 202 at Fri Dec 4 13:18:28 2020, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) + Standard basis: CC-pVQZ (6D, 10F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + 70 basis functions, 74 primitive gaussians, 70 cartesian basis functions + 1 alpha electrons 1 beta electrons + nuclear repulsion energy 0.1511934882 Hartrees. + IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 + IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 + NAtoms= 2 NActive= 2 NUniq= 2 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 1 integral format. + Two-electron integral symmetry is turned off. + Leave Link 301 at Fri Dec 4 13:18:28 2020, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + NBasis= 70 RedAO= T EigKep= 1.79D-03 NBF= 70 + NBsUse= 70 1.00D-06 EigRej= -1.00D+00 NBFU= 70 + Leave Link 302 at Fri Dec 4 13:18:29 2020, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l308.exe) + Leave Link 308 at Fri Dec 4 13:18:29 2020, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Fri Dec 4 13:18:29 2020, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) + Initial guess from the checkpoint file: "./Gau-33080.chk" + B after Tr= 0.000000 0.000000 0.047243 + Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. + Guess basis will be translated and rotated to current coordinates. + JPrj=2 DoOrth=T DoCkMO=T. + Generating alternative initial guess. + ExpMin= 8.99D-02 ExpMax= 8.26D+01 ExpMxC= 8.26D+01 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 + Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Harris En=-0.938747519677055 + Leave Link 401 at Fri Dec 4 13:18:29 2020, MaxMem= 33554432 cpu: 0.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe) + Closed shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + Two-electron integral symmetry not used. + Keep R1 ints in memory in canonical form, NReq=5071328. + IVT= 34094 IEndB= 34094 NGot= 33554432 MDV= 30431484 + LenX= 30431484 LenY= 30426143 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 2485 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + + Cycle 1 Pass 1 IDiag 1: + E=-0.808143365172273 + DIIS: error= 1.65D-04 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin=-0.808143365172273 IErMin= 1 ErrMin= 1.65D-04 + ErrMax= 1.65D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.63D-07 BMatP= 3.63D-07 + IDIUse=3 WtCom= 9.98D-01 WtEn= 1.65D-03 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 1.190 Goal= None Shift= 0.000 + RMSDP=3.54D-05 MaxDP=7.02D-04 OVMax= 8.15D-04 + + Cycle 2 Pass 1 IDiag 1: + E=-0.808144447528738 Delta-E= -0.000001082356 Rises=F Damp=F + DIIS: error= 2.41D-05 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin=-0.808144447528738 IErMin= 2 ErrMin= 2.41D-05 + ErrMax= 2.41D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.32D-08 BMatP= 3.63D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.190D+00 0.119D+01 + Coeff: -0.190D+00 0.119D+01 + Gap= 0.170 Goal= None Shift= 0.000 + RMSDP=9.30D-06 MaxDP=1.91D-04 DE=-1.08D-06 OVMax= 2.07D-04 + + Cycle 3 Pass 1 IDiag 1: + E=-0.808144497567782 Delta-E= -0.000000050039 Rises=F Damp=F + DIIS: error= 2.67D-06 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin=-0.808144497567782 IErMin= 3 ErrMin= 2.67D-06 + ErrMax= 2.67D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.14D-10 BMatP= 1.32D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.256D-01-0.203D+00 0.118D+01 + Coeff: 0.256D-01-0.203D+00 0.118D+01 + Gap= 0.170 Goal= None Shift= 0.000 + RMSDP=8.87D-07 MaxDP=1.84D-05 DE=-5.00D-08 OVMax= 1.78D-05 + + Cycle 4 Pass 1 IDiag 1: + E=-0.808144497910827 Delta-E= -0.000000000343 Rises=F Damp=F + DIIS: error= 1.45D-07 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin=-0.808144497910827 IErMin= 4 ErrMin= 1.45D-07 + ErrMax= 1.45D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.25D-13 BMatP= 1.14D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.378D-02 0.314D-01-0.202D+00 0.117D+01 + Coeff: -0.378D-02 0.314D-01-0.202D+00 0.117D+01 + Gap= 0.170 Goal= None Shift= 0.000 + RMSDP=4.96D-08 MaxDP=8.40D-07 DE=-3.43D-10 OVMax= 9.94D-07 + + Cycle 5 Pass 1 IDiag 1: + E=-0.808144497911868 Delta-E= -0.000000000001 Rises=F Damp=F + DIIS: error= 4.51D-08 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin=-0.808144497911868 IErMin= 5 ErrMin= 4.51D-08 + ErrMax= 4.51D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.26D-14 BMatP= 3.25D-13 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.547D-03 0.452D-02-0.286D-01 0.117D+00 0.908D+00 + Coeff: -0.547D-03 0.452D-02-0.286D-01 0.117D+00 0.908D+00 + Gap= 0.170 Goal= None Shift= 0.000 + RMSDP=5.32D-09 MaxDP=1.42D-07 DE=-1.04D-12 OVMax= 4.80D-07 + + SCF Done: E(RHF) = -0.808144497912 A.U. after 5 cycles + NFock= 5 Conv=0.53D-08 -V/T= 2.1943 + KE= 6.766494216086D-01 PE=-1.968327194821D+00 EE= 3.323397871316D-01 + Leave Link 502 at Fri Dec 4 13:18:30 2020, MaxMem= 33554432 cpu: 0.3 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) + Range of M.O.s used for correlation: 1 70 + NBasis= 70 NAE= 1 NBE= 1 NFC= 0 NFV= 0 + NROrb= 70 NOA= 1 NOB= 1 NVA= 69 NVB= 69 + + **** Warning!!: The largest alpha MO coefficient is 0.12366855D+02 + + Leave Link 801 at Fri Dec 4 13:18:30 2020, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l914.exe) + RHF ground state + Change in basis so generating new CIS guesses. + MDV= 33554432 DFT=F DoStab=F Mixed=F DoRPA=F DoScal=F NonHer=F + Keep R1, R2, and R3 ints in memory in canonical form, NReq=11207707. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 2485 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Making orbital integer symmetry assigments: + 40 initial guesses have been made. + Convergence on wavefunction: 0.001000000000000 + Davidson Disk Diagonalization: ConvIn= 1.00D-03 SkipCon=T Conv= 1.00D-03. + Max sub-space: 200 roots to seek: 40 dimension of matrix: 138 + Iteration 1 Dimension 40 NMult 0 NNew 40 + CISAX will form 40 AO SS matrices at one time. + NMat= 40 NSing= 40 JSym2X= 0. + New state 5 was old state 6 + New state 6 was old state 5 + New state 7 was old state 8 + New state 8 was old state 7 + New state 10 was old state 11 + Excitation Energies [eV] at current iteration: + Root 1 : 5.203979257068853 + Root 2 : 10.741876634038360 + Root 3 : 11.959304648700880 + Root 4 : 15.230911441416180 + Root 5 : 15.943290426121760 + Root 6 : 15.943290426121870 + Root 7 : 16.120503465326600 + Root 8 : 16.120503465326600 + Root 9 : 17.781918445985940 + Root 10 : 33.254196907062910 + Root 11 : 33.287087048200760 + Root 12 : 48.981410352619330 + Root 13 : 50.453797193296990 + Root 14 : 50.453797193299030 + Root 15 : 50.931411503484790 + Root 16 : 50.931411503485780 + Root 17 : 53.186146042147450 + Root 18 : 56.325265836794130 + Root 19 : 56.325265836794170 + Root 20 : 56.330016031107730 + Root 21 : 56.330016031107730 + Root 22 : 56.348366448770750 + Root 23 : 56.348366448770930 + Root 24 : 56.350727489121310 + Root 25 : 56.350727489121400 + Root 26 : 56.379872578937450 + Root 27 : 56.698167864964350 + Root 28 : 82.719167263388480 + Root 29 : 83.375973502573100 + Root 30 : 118.067031916905100 + Root 31 : 119.436891982144000 + Root 32 : 119.436891982148700 + Root 33 : 119.933444908943500 + Root 34 : 119.933444908945600 + Root 35 : 122.492421322171200 + Root 36 : 162.510043423149500 + Root 37 : 162.510043423150400 + Root 38 : 162.510242901790100 + Root 39 : 162.510542514099500 + Root 40 : 162.510542514099900 + Iteration 2 Dimension 61 NMult 40 NNew 21 + CISAX will form 21 AO SS matrices at one time. + NMat= 21 NSing= 21 JSym2X= 0. + Root 1 has converged. + Root 2 has converged. + Root 3 has converged. + Root 4 has converged. + Root 5 not converged, maximum delta is 0.351519315298103 + Root 6 not converged, maximum delta is 0.351519315298103 + Root 7 not converged, maximum delta is 0.121860541901425 + Root 8 not converged, maximum delta is 0.121860541901424 + Root 9 has converged. + Root 10 has converged. + Excitation Energies [eV] at current iteration: + Root 1 : 5.203945491577867 Change is -0.000033765490986 + Root 2 : 10.741830835784150 Change is -0.000045798254214 + Root 3 : 11.959250954605370 Change is -0.000053694095508 + Root 4 : 15.230904719947380 Change is -0.000006721468798 + Root 5 : 15.943284415799100 Change is -0.000006010322669 + Root 6 : 15.943284415799210 Change is -0.000006010322654 + Root 7 : 16.120495909709950 Change is -0.000007555616646 + Root 8 : 16.120495909710030 Change is -0.000007555616568 + Root 9 : 17.781904174399050 Change is -0.000014271586885 + Root 10 : 33.254078320463480 Change is -0.000118586599423 + Root 11 : 33.286962968997630 Change is -0.000124079203124 + Root 12 : 48.981347260979130 Change is -0.000063091640201 + Root 13 : 50.453732826163940 Change is -0.000064367133044 + Root 14 : 50.453732826165980 Change is -0.000064367133050 + Root 15 : 50.931347411396510 Change is -0.000064092088279 + Root 16 : 50.931347411397450 Change is -0.000064092088328 + Root 17 : 53.186073590975930 Change is -0.000072451171513 + Root 18 : 56.325130498802760 Change is -0.000135337991371 + Root 19 : 56.325130498802960 Change is -0.000135337991213 + Root 20 : 56.329886428385680 Change is -0.000129602722056 + Root 21 : 56.329886428385750 Change is -0.000129602721983 + Root 22 : 56.348228204900610 Change is -0.000138243870315 + Root 23 : 56.348228204900780 Change is -0.000138243869977 + Root 24 : 56.350590308930530 Change is -0.000137180190779 + Root 25 : 56.350590308930630 Change is -0.000137180190766 + Root 26 : 56.379745712347940 Change is -0.000126866589509 + Root 27 : 56.698033638756640 Change is -0.000134226207703 + Root 28 : 82.718498918498000 Change is -0.000668344890479 + Root 29 : 83.375304580828440 Change is -0.000668921744663 + Root 30 : 118.066596080431300 Change is -0.000435836473780 + Root 31 : 119.436451608256700 Change is -0.000440373887341 + Root 32 : 119.436451608261500 Change is -0.000440373887244 + Root 33 : 119.933001083828100 Change is -0.000443825115393 + Root 34 : 119.933001083830200 Change is -0.000443825115369 + Root 35 : 122.491982237938700 Change is -0.000439084232541 + Root 36 : 162.510043016287500 Change is -0.000000406861943 + Root 37 : 162.510043016288500 Change is -0.000000406861895 + Root 38 : 162.510242529227200 Change is -0.000000372562908 + Root 39 : 162.510542204483900 Change is -0.000000309615593 + Root 40 : 162.510542204484000 Change is -0.000000309615980 + Convergence achieved on expansion vectors. + *********************************************************************** + Excited states from singles matrix: + *********************************************************************** + + 1PDM for each excited state written to RWF 633 + Ground to excited state transition densities written to RWF 633 + Ground to excited state transition electric dipole moments (Au): + state X Y Z Dip. S. Osc. + 1 0.0000 0.0000 4.6315 21.4505 2.7348 + 2 0.0000 0.0000 0.0000 0.0000 0.0000 + 3 0.0000 0.0000 0.3028 0.0917 0.0269 + 4 0.0000 0.0000 0.0000 0.0000 0.0000 + 5 -0.0046 1.5017 0.0000 2.2553 0.8809 + 6 -1.5017 -0.0046 0.0000 2.2553 0.8809 + 7 0.0000 0.0000 0.0000 0.0000 0.0000 + 8 0.0000 0.0000 0.0000 0.0000 0.0000 + 9 0.0000 0.0000 1.0949 1.1989 0.5223 + 10 0.0000 0.0000 0.0000 0.0000 0.0000 + Ground to excited state transition velocity dipole moments (Au): + state X Y Z Dip. S. Osc. + 1 0.0000 0.0000 -0.0979 0.0096 0.0334 + 2 0.0000 0.0000 0.0000 0.0000 0.0000 + 3 0.0000 0.0000 0.1809 0.0327 0.0496 + 4 0.0000 0.0000 0.0000 0.0000 0.0000 + 5 0.0018 -0.5777 0.0000 0.3338 0.3798 + 6 0.5777 0.0018 0.0000 0.3338 0.3798 + 7 0.0000 0.0000 0.0000 0.0000 0.0000 + 8 0.0000 0.0000 0.0000 0.0000 0.0000 + 9 0.0000 0.0000 -0.4930 0.2430 0.2479 + 10 0.0000 0.0000 0.0000 0.0000 0.0000 + Ground to excited state transition magnetic dipole moments (Au): + state X Y Z + 1 0.0000 0.0000 0.0000 + 2 0.0000 0.0000 0.0000 + 3 0.0000 0.0000 0.0000 + 4 0.0000 0.0000 0.0000 + 5 1.9106 0.0059 0.0000 + 6 -0.0059 1.9106 0.0000 + 7 -0.5798 1.7250 0.0000 + 8 1.7250 0.5798 0.0000 + 9 0.0000 0.0000 0.0000 + 10 0.0000 0.0000 0.0000 + Ground to excited state transition velocity quadrupole moments (Au): + state XX YY ZZ XY XZ YZ + 1 0.0000 0.0000 -0.6474 0.0000 0.0000 0.0000 + 2 -0.7123 -0.7123 0.2645 0.0000 0.0000 0.0000 + 3 0.0000 0.0000 1.1962 0.0000 0.0000 0.0000 + 4 -0.2410 -0.2410 -3.7049 0.0000 0.0000 0.0000 + 5 0.0000 0.0000 0.0000 0.0000 0.0059 -1.9106 + 6 0.0000 0.0000 0.0000 0.0000 1.9106 0.0059 + 7 0.0000 0.0000 0.0000 0.0000 1.8513 0.6222 + 8 0.0000 0.0000 0.0000 0.0000 0.6222 -1.8513 + 9 0.0000 0.0000 -3.2604 0.0000 0.0000 0.0000 + 10 0.0992 0.0992 0.1536 0.0000 0.0000 0.0000 + <0|del|b> * + <0|del|b> * + Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss) + state XX YY ZZ R(velocity) E-M Angle + 1 0.0000 0.0000 0.0000 0.0000 90.00 + 2 0.0000 0.0000 0.0000 0.0000 90.00 + 3 0.0000 0.0000 0.0000 0.0000 90.00 + 4 0.0000 0.0000 0.0000 0.0000 90.00 + 5 0.0000 0.0000 0.0000 0.0000 90.00 + 6 0.0000 0.0000 0.0000 0.0000 90.00 + 7 0.0001 -0.0001 0.0000 0.0000 90.00 + 8 -0.0001 0.0001 0.0000 0.0000 90.00 + 9 0.0000 0.0000 0.0000 0.0000 90.00 + 10 0.0000 0.0000 0.0000 0.0000 90.00 + 1/2[<0|r|b>* + (<0|rxdel|b>*)*] + Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss) + state XX YY ZZ R(length) + 1 0.0000 0.0000 0.0000 0.0000 + 2 0.0000 0.0000 0.0000 0.0000 + 3 0.0000 0.0000 0.0000 0.0000 + 4 0.0000 0.0000 0.0000 0.0000 + 5 6.2410 -6.2189 0.0000 0.0074 + 6 -6.2189 6.2410 0.0000 0.0074 + 7 0.0034 -0.0034 0.0000 0.0000 + 8 -0.0034 0.0034 0.0000 0.0000 + 9 0.0000 0.0000 0.0000 0.0000 + 10 0.0000 0.0000 0.0000 0.0000 + 1/2[<0|del|b>* + (<0|r|b>*)*] (Au) + state X Y Z Dip. S. Osc.(frdel) + 1 0.0000 0.0000 -0.4533 0.4533 0.3022 + 2 0.0000 0.0000 0.0000 0.0000 0.0000 + 3 0.0000 0.0000 0.0548 -0.0548 -0.0365 + 4 0.0000 0.0000 0.0000 0.0000 0.0000 + 5 0.0000 -0.8676 0.0000 0.8676 0.5784 + 6 -0.8676 0.0000 0.0000 0.8676 0.5784 + 7 0.0000 0.0000 0.0000 0.0000 0.0000 + 8 0.0000 0.0000 0.0000 0.0000 0.0000 + 9 0.0000 0.0000 -0.5398 0.5398 0.3598 + 10 0.0000 0.0000 0.0000 0.0000 0.0000 + + Excitation energies and oscillator strengths: + + Excited state symmetry could not be determined. + Excited State 1: Singlet-?Sym 5.2039 eV 238.25 nm f=2.7348 =0.000 + 1 -> 2 0.69321 + 1 -> 4 -0.13315 + + Excited state symmetry could not be determined. + Excited State 2: Singlet-?Sym 10.7418 eV 115.42 nm f=0.0000 =0.000 + 1 -> 3 0.70580 + + Excited state symmetry could not be determined. + Excited State 3: Singlet-?Sym 11.9593 eV 103.67 nm f=0.0269 =0.000 + 1 -> 2 0.13153 + 1 -> 4 0.69381 + + Excited state symmetry could not be determined. + Excited State 4: Singlet-?Sym 15.2309 eV 81.40 nm f=0.0000 =0.000 + 1 -> 5 0.70580 + + Excited state symmetry could not be determined. + Excited State 5: Singlet-?Sym 15.9433 eV 77.77 nm f=0.8809 =0.000 + 1 -> 6 0.68505 + 1 -> 7 0.17514 + + Excited state symmetry could not be determined. + Excited State 6: Singlet-?Sym 15.9433 eV 77.77 nm f=0.8809 =0.000 + 1 -> 6 0.17514 + 1 -> 7 -0.68505 + + Excited state symmetry could not be determined. + Excited State 7: Singlet-?Sym 16.1205 eV 76.91 nm f=0.0000 =0.000 + 1 -> 8 0.69009 + 1 -> 9 0.15406 + + Excited state symmetry could not be determined. + Excited State 8: Singlet-?Sym 16.1205 eV 76.91 nm f=0.0000 =0.000 + 1 -> 8 0.15406 + 1 -> 9 -0.69009 + + Excited state symmetry could not be determined. + Excited State 9: Singlet-?Sym 17.7819 eV 69.72 nm f=0.5223 =0.000 + 1 -> 10 0.70527 + + Excited state symmetry could not be determined. + Excited State 10: Singlet-?Sym 33.2541 eV 37.28 nm f=0.0000 =0.000 + 1 -> 12 0.70704 + This state for optimization and/or second-order correction. + Total Energy, E(CIS) = 0.413920447074 + Copying the excited state density for this state as the 1-particle RhoCI density. + SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 10 LETran= 190. + Leave Link 914 at Fri Dec 4 13:18:30 2020, MaxMem= 33554432 cpu: 0.6 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) + Windowed orbitals will be sorted by symmetry type. + Range of M.O.s used for correlation: 1 70 + NBasis= 70 NAE= 1 NBE= 1 NFC= 0 NFV= 0 + NROrb= 70 NOA= 1 NOB= 1 NVA= 69 NVB= 69 + + **** Warning!!: The largest alpha MO coefficient is 0.12366855D+02 + + Leave Link 801 at Fri Dec 4 13:18:30 2020, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe) + Closed-shell transformation, MDV= 33554432 ITran=4 ISComp=1. + Semi-Direct transformation. + ModeAB= 4 MOrb= 1 LenV= 33277135 + LASXX= 166635 LTotXX= 166635 LenRXX= 340516 + LTotAB= 173881 MaxLAS= 164710 LenRXY= 0 + NonZer= 507151 LenScr= 1441792 LnRSAI= 164710 + LnScr1= 720896 LExtra= 0 Total= 2667914 + MaxDsk= -1 SrtSym= T ITran= 4 + DoSDTr: NPSUse= 1 + JobTyp=0 Pass 1: I= 1 to 1. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Complete sort for second half transformation. + Second half transformation complete. + Spin components of T(2) and E(2): + alpha-alpha T2 = 0.0000000000D+00 E2= 0.0000000000D+00 + alpha-beta T2 = 0.3117570938D+00 E2= -0.1250792680D+00 + beta-beta T2 = 0.0000000000D+00 E2= 0.0000000000D+00 + ANorm= 0.1145319647D+01 + E2 = -0.1250792680D+00 EUMP2 = -0.93322376589993D+00 + Leave Link 804 at Fri Dec 4 13:18:31 2020, MaxMem= 33554432 cpu: 0.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe) + CIDS: MDV= 33554432. + IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0 + Using DD3R+UMP44R for 1st iteration, S=T. + Using DD4RQ for 2nd and later iterations. + Keep R2 and R3 ints in memory in canonical form, NReq=8119048. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 2485 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Coupled Cluster theory with single and double substitutions + =========================================================== + Iterations= 50 Convergence= 0.100D-07 + Iteration Nr. 1 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + MP4(R+Q)= 0.38994349D-01 + Maximum subspace dimension= 5 + Norm of the A-vectors is 2.6718715D-01 conv= 1.00D-06. + RLE energy= -0.1726700552 + E3= -0.74115673D-01 EUMP3= -0.10073394393D+01 + E4(DQ)= -0.32668218D-01 UMP4(DQ)= -0.10400076575D+01 + E4(SDQ)= -0.47235054D-01 UMP4(SDQ)= -0.10545744935D+01 + VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: + DE(Corr)= -0.15955785 E(Corr)= -0.96770235267 + NORM(A)= 0.13475687D+01 + Iteration Nr. 2 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Norm of the A-vectors is 1.0131789D-01 conv= 1.00D-06. + RLE energy= -0.2097020595 + DE(Corr)= -0.19538086 E(CORR)= -1.0035253602 Delta=-3.58D-02 + NORM(A)= 0.14784788D+01 + Iteration Nr. 3 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Norm of the A-vectors is 1.1440365D-01 conv= 1.00D-06. + RLE energy= -0.1763684578 + DE(Corr)= -0.18852869 E(CORR)= -0.99667318622 Delta= 6.85D-03 + NORM(A)= 0.13448580D+01 + Iteration Nr. 4 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Norm of the A-vectors is 8.3072796D-02 conv= 1.00D-06. + RLE energy= -0.1969352125 + DE(Corr)= -0.19204790 E(CORR)= -1.0001923980 Delta=-3.52D-03 + NORM(A)= 0.14260810D+01 + Iteration Nr. 5 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Norm of the A-vectors is 2.8387663D-02 conv= 1.00D-06. + RLE energy= -0.1914326787 + DE(Corr)= -0.19185271 E(CORR)= -0.99999720354 Delta= 1.95D-04 + NORM(A)= 0.14031070D+01 + Iteration Nr. 6 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Norm of the A-vectors is 3.2702459D-03 conv= 1.00D-06. + RLE energy= -0.1920194530 + DE(Corr)= -0.19200636 E(CORR)= -1.0001508611 Delta=-1.54D-04 + NORM(A)= 0.14055585D+01 + Iteration Nr. 7 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Norm of the A-vectors is 3.0168125D-05 conv= 1.00D-06. + RLE energy= -0.1920062350 + DE(Corr)= -0.19201908 E(CORR)= -1.0001635828 Delta=-1.27D-05 + NORM(A)= 0.14055095D+01 + Iteration Nr. 8 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Norm of the A-vectors is 8.9870828D-05 conv= 1.00D-06. + RLE energy= -0.1920237787 + DE(Corr)= -0.19202263 E(CORR)= -1.0001671327 Delta=-3.55D-06 + NORM(A)= 0.14055795D+01 + Iteration Nr. 9 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Norm of the A-vectors is 1.7388400D-05 conv= 1.00D-06. + RLE energy= -0.1920223344 + DE(Corr)= -0.19202127 E(CORR)= -1.0001657694 Delta= 1.36D-06 + NORM(A)= 0.14055740D+01 + Iteration Nr. 10 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Norm of the A-vectors is 6.2108550D-06 conv= 1.00D-06. + RLE energy= -0.1920211358 + DE(Corr)= -0.19202145 E(CORR)= -1.0001659440 Delta=-1.75D-07 + NORM(A)= 0.14055694D+01 + Iteration Nr. 11 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Norm of the A-vectors is 2.4769574D-06 conv= 1.00D-06. + RLE energy= -0.1920215740 + DE(Corr)= -0.19202158 E(CORR)= -1.0001660819 Delta=-1.38D-07 + NORM(A)= 0.14055711D+01 + Iteration Nr. 12 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Norm of the A-vectors is 9.0343736D-08 conv= 1.00D-06. + RLE energy= -0.1920215594 + DE(Corr)= -0.19202156 E(CORR)= -1.0001660571 Delta= 2.49D-08 + NORM(A)= 0.14055711D+01 + Iteration Nr. 13 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Norm of the A-vectors is 1.3872410D-08 conv= 1.00D-06. + RLE energy= -0.1920215586 + DE(Corr)= -0.19202156 E(CORR)= -1.0001660558 Delta= 1.29D-09 + NORM(A)= 0.14055711D+01 + CI/CC converged in 13 iterations to DelEn= 1.29D-09 Conv= 1.00D-08 ErrA1= 1.39D-08 Conv= 1.00D-06 + Dominant configurations: + *********************** + Spin Case I J A B Value + AA 1 3 0.167733D+00 + ABAB 1 1 2 2 -0.931807D+00 + ABAB 1 1 2 4 -0.146704D+00 + ABAB 1 1 4 2 -0.146704D+00 + Largest amplitude= 9.32D-01 + + Z-AMPLITUDE ITERATIONS + + + ====================================== + + EOM-CCSD + + ====================================== + + Processing Closed Shell Singlets + + ***************************************************** + Starting Irrep 1 + Dimension of the space: + Singles AA= 69, Singles BB= 69, Doubles AA= 0, + Doubles AB= 4761, Doubles BB= 0, Total= 4830 + EnOnly = T DoTwo = F, DoSame = F, DoRgt = T, DoLft = F, DoTrip = F, + MSek = 10, InMSek = 10, MConv = 10, MaxMI = 200, Conv = 1.00D-05 + + Right Eigenvector. + + Vector Nr. 1 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 2 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 3 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 4 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 5 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 6 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 7 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 8 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 9 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 10 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 10, NOld= 0, NNew= 10 + Right eigenvalues (eV) at iteration 1 + Root 1 = 10.574125731839 + Root 2 = 15.583828434331 + Root 3 = 17.346878396128 + Root 4 = 20.223901158359 + Root 5 = 20.974327404201 + Root 6 = 20.974327404201 + Root 7 = 21.170000771540 + Root 8 = 21.170000771540 + Root 9 = 22.893825451554 + Root 10 = 38.518587187854 + Right complex eigenvalues found among the MSek states: 2 + Norms of the Right Residuals + Root I= 1 Norm= 4.02D-01 Max= 7.39D-02 + Root I= 2 Norm= 4.71D-01 Max= 1.93D-01 + Root I= 3 Norm= 4.89D-01 Max= 1.34D-01 + Root I= 4 Norm= 3.53D-01 Max= 1.55D-01 + Root I= 5 Norm= 3.89D-01 Max= 1.88D-01 + Root I= 6 Norm= 3.89D-01 Max= 1.61D-01 + Root I= 7 Norm= 1.27D+00 Max= 4.43D-01 + Root I= 8 Norm= 7.46D+00 Max= 2.74D+00 + Root I= 9 Norm= 4.08D-01 Max= 1.57D-01 + Root I= 10 Norm= 5.83D-01 Max= 2.09D-01 + Root I= 11 Norm= 9.01D-01 Max= 8.12D-01 + Root I= 12 Norm= 9.01D-01 Max= 7.47D-01 + New vectors created: 12 + + Right Eigenvector. + + Vector Nr. 11 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 12 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 13 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 14 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 15 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 16 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 17 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 18 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 19 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 20 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 21 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 22 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 22, NOld= 10, NNew= 12 + Right eigenvalues (eV) at iteration 2 + Root 1 = 9.210549340955 + Root 2 = 11.585658730799 + Root 3 = 13.135780777894 + Root 4 = 13.293045905424 + Root 5 = 16.544122191531 + Root 6 = 16.544122191531 + Root 7 = 16.590099540654 + Root 8 = 16.624787919961 + Root 9 = 16.624787919961 + Root 10 = 17.946749323143 + Right complex eigenvalues found among the MSek states: 2 + Norms of the Right Residuals + Root I= 1 Norm= 1.38D-01 Max= 4.38D-02 + Root I= 2 Norm= 3.99D-01 Max= 1.20D-01 + Root I= 3 Norm= 1.42D-01 Max= 6.42D-02 + Root I= 4 Norm= 1.29D-01 Max= 8.92D-02 + Root I= 5 Norm= 2.15D-01 Max= 4.83D-02 + Root I= 6 Norm= 1.17D-01 Max= 3.35D-02 + Root I= 7 Norm= 2.09D-01 Max= 4.89D-02 + Root I= 8 Norm= 9.98D-02 Max= 4.11D-02 + Root I= 9 Norm= 9.98D-02 Max= 3.84D-02 + Root I= 10 Norm= 2.69D-01 Max= 1.04D-01 + Root I= 11 Norm= 6.41D-01 Max= 2.92D-01 + Root I= 12 Norm= 6.41D-01 Max= 2.93D-01 + New vectors created: 12 + + Right Eigenvector. + + Vector Nr. 23 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 24 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 25 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 26 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 27 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 28 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 29 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 30 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 31 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 32 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 33 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 34 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 34, NOld= 22, NNew= 12 + Right eigenvalues (eV) at iteration 3 + Root 1 = 9.115763344820 + Root 2 = 9.658424292448 + Root 3 = 12.950782684184 + Root 4 = 13.022047215287 + Root 5 = 16.097010614786 + Root 6 = 16.267619100813 + Root 7 = 16.267619100814 + Root 8 = 16.416214400537 + Root 9 = 16.416214400537 + Root 10 = 16.446561013759 + Right complex eigenvalues found among the MSek states: 2 + Norms of the Right Residuals + Root I= 1 Norm= 2.49D-02 Max= 5.80D-03 + Root I= 2 Norm= 2.28D-01 Max= 4.78D-02 + Root I= 3 Norm= 3.19D-02 Max= 6.57D-03 + Root I= 4 Norm= 3.62D-02 Max= 7.77D-03 + Root I= 5 Norm= 4.25D-02 Max= 8.47D-03 + Root I= 6 Norm= 3.80D-02 Max= 7.36D-03 + Root I= 7 Norm= 3.81D-02 Max= 6.87D-03 + Root I= 8 Norm= 2.27D-02 Max= 5.11D-03 + Root I= 9 Norm= 2.27D-02 Max= 5.39D-03 + Root I= 10 Norm= 1.04D-01 Max= 2.71D-02 + Root I= 11 Norm= 6.26D-01 Max= 3.27D-01 + Root I= 12 Norm= 6.26D-01 Max= 3.45D-01 + New vectors created: 12 + + Right Eigenvector. + + Vector Nr. 35 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 36 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 37 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 38 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 39 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 40 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 41 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 42 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 43 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 44 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 45 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 46 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 46, NOld= 34, NNew= 12 + Right eigenvalues (eV) at iteration 4 + Root 1 = 9.115783919784 + Root 2 = 9.170893201653 + Root 3 = 12.943628884936 + Root 4 = 12.975905786447 + Root 5 = 16.073032202310 + Root 6 = 16.246357128042 + Root 7 = 16.246357128042 + Root 8 = 16.307919733468 + Root 9 = 16.394638092516 + Root 10 = 16.394638092516 + Right complex eigenvalues found among the MSek states: 2 + Norms of the Right Residuals + Root I= 1 Norm= 3.89D-03 Max= 1.11D-03 + Root I= 2 Norm= 5.43D-02 Max= 8.37D-03 + Root I= 3 Norm= 5.17D-03 Max= 1.46D-03 + Root I= 4 Norm= 7.03D-03 Max= 2.13D-03 + Root I= 5 Norm= 8.74D-03 Max= 1.83D-03 + Root I= 6 Norm= 1.10D-02 Max= 2.71D-03 + Root I= 7 Norm= 1.16D-02 Max= 2.93D-03 + Root I= 8 Norm= 2.36D-02 Max= 4.34D-03 + Root I= 9 Norm= 5.14D-03 Max= 1.10D-03 + Root I= 10 Norm= 5.14D-03 Max= 1.11D-03 + Root I= 11 Norm= 6.28D-01 Max= 3.71D-01 + Root I= 12 Norm= 6.28D-01 Max= 3.56D-01 + New vectors created: 12 + + Right Eigenvector. + + Vector Nr. 47 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 48 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 49 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 50 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 51 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 52 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 53 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 54 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 55 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 56 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 57 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 58 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 58, NOld= 46, NNew= 12 + Right eigenvalues (eV) at iteration 5 + Root 1 = 9.115894847605 + Root 2 = 9.131878525566 + Root 3 = 12.942898695162 + Root 4 = 12.972359189187 + Root 5 = 16.065717072886 + Root 6 = 16.234427519010 + Root 7 = 16.234427519010 + Root 8 = 16.289900461177 + Root 9 = 16.392622841052 + Root 10 = 16.392622841052 + Right complex eigenvalues found among the MSek states: 2 + Norms of the Right Residuals + Root I= 1 Norm= 5.65D-04 Max= 9.65D-05 + Root I= 2 Norm= 6.45D-03 Max= 1.42D-03 + Root I= 3 Norm= 7.04D-04 Max= 1.48D-04 + Root I= 4 Norm= 9.52D-04 Max= 2.00D-04 + Root I= 5 Norm= 2.30D-03 Max= 4.52D-04 + Root I= 6 Norm= 2.49D-03 Max= 4.50D-04 + Root I= 7 Norm= 2.71D-03 Max= 6.47D-04 + Root I= 8 Norm= 6.78D-03 Max= 1.15D-03 + Root I= 9 Norm= 8.63D-04 Max= 1.33D-04 + Root I= 10 Norm= 8.63D-04 Max= 1.47D-04 + Root I= 11 Norm= 6.33D-01 Max= 3.30D-01 + Root I= 12 Norm= 6.33D-01 Max= 3.65D-01 + New vectors created: 12 + + Right Eigenvector. + + Vector Nr. 59 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 60 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 61 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 62 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 63 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 64 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 65 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 66 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 67 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 68 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 69 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 70 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 70, NOld= 58, NNew= 12 + Right eigenvalues (eV) at iteration 6 + Root 1 = 9.115852669164 + Root 2 = 9.131437582661 + Root 3 = 12.942911993454 + Root 4 = 12.972188218430 + Root 5 = 16.064926721882 + Root 6 = 16.234074623574 + Root 7 = 16.234074623574 + Root 8 = 16.284369747292 + Root 9 = 16.392542604630 + Root 10 = 16.392542604630 + Norms of the Right Residuals + Root I= 1 Norm= 5.58D-05 Max= 7.96D-06 + Root I= 2 Norm= 6.82D-04 Max= 1.47D-04 + Root I= 3 Norm= 7.49D-05 Max= 1.16D-05 + Root I= 4 Norm= 1.19D-04 Max= 2.51D-05 + Root I= 5 Norm= 3.94D-04 Max= 6.56D-05 + Root I= 6 Norm= 2.59D-04 Max= 4.90D-05 + Root I= 7 Norm= 2.53D-04 Max= 5.44D-05 + Root I= 8 Norm= 1.35D-03 Max= 2.04D-04 + Root I= 9 Norm= 8.67D-05 Max= 1.77D-05 + Root I= 10 Norm= 8.67D-05 Max= 1.40D-05 + New vectors created: 10 + + Right Eigenvector. + + Vector Nr. 71 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 72 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 73 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 74 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 75 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 76 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 77 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 78 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 79 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 80 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 80, NOld= 70, NNew= 10 + Right eigenvalues (eV) at iteration 7 + Root 1 = 9.115850137377 + Root 2 = 9.131483900290 + Root 3 = 12.942910322143 + Root 4 = 12.972168872139 + Root 5 = 16.064922253410 + Root 6 = 16.234056690243 + Root 7 = 16.234056690601 + Root 8 = 16.284179150268 + Root 9 = 16.392570484337 + Root 10 = 16.392570484337 + Right complex eigenvalues found among the MSek states: 2 + Norms of the Right Residuals + Root I= 1 Norm= 5.64D-06 Max= 1.11D-06 + Root I= 2 Norm= 9.47D-05 Max= 1.41D-05 + Root I= 3 Norm= 8.60D-06 Max= 1.85D-06 + Root I= 4 Norm= 1.82D-05 Max= 4.62D-06 + Root I= 5 Norm= 5.02D-05 Max= 7.02D-06 + Root I= 6 Norm= 3.22D-05 Max= 4.78D-06 + Root I= 7 Norm= 3.22D-05 Max= 4.34D-06 + Root I= 8 Norm= 1.69D-04 Max= 3.60D-05 + Root I= 9 Norm= 2.05D-05 Max= 3.56D-06 + Root I= 10 Norm= 2.05D-05 Max= 3.69D-06 + Root I= 11 Norm= 6.75D-01 Max= 3.43D-01 + Root I= 12 Norm= 6.75D-01 Max= 3.64D-01 + New vectors created: 10 + + Right Eigenvector. + + Vector Nr. 81 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 82 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 83 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 84 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 85 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 86 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 87 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 88 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 89 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 90 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 90, NOld= 80, NNew= 10 + Right eigenvalues (eV) at iteration 8 + Root 1 = 9.115850014681 + Root 2 = 9.131479459242 + Root 3 = 12.942910935312 + Root 4 = 12.972172810775 + Root 5 = 16.064913682548 + Root 6 = 16.234048588607 + Root 7 = 16.234048588607 + Root 8 = 16.284194595669 + Root 9 = 16.392572393947 + Root 10 = 16.392572393947 + Norms of the Right Residuals + Root I= 1 Norm= 4.55D-06 Max= 1.02D-06 + Root I= 2 Norm= 1.24D-05 Max= 1.91D-06 + Root I= 3 Norm= 7.26D-06 Max= 1.73D-06 + Root I= 4 Norm= 2.33D-06 Max= 4.53D-07 + Root I= 5 Norm= 5.54D-06 Max= 1.28D-06 + Root I= 6 Norm= 6.56D-06 Max= 1.34D-06 + Root I= 7 Norm= 6.63D-06 Max= 1.37D-06 + Root I= 8 Norm= 2.14D-05 Max= 4.62D-06 + Root I= 9 Norm= 2.96D-06 Max= 5.24D-07 + Root I= 10 Norm= 2.96D-06 Max= 5.08D-07 + New vectors created: 8 + + Right Eigenvector. + + Vector Nr. 91 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 92 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 93 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 94 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 95 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 96 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 97 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 98 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 98, NOld= 90, NNew= 8 + Right eigenvalues (eV) at iteration 9 + Root 1 = 9.115850021926 + Root 2 = 9.131480269230 + Root 3 = 12.942910984631 + Root 4 = 12.972173144873 + Root 5 = 16.064913274020 + Root 6 = 16.234047505288 + Root 7 = 16.234047505885 + Root 8 = 16.284194840705 + Root 9 = 16.392572170399 + Root 10 = 16.392572170399 + Norms of the Right Residuals + Root I= 1 Norm= 4.53D-06 Max= 1.00D-06 + Root I= 2 Norm= 1.50D-06 Max= 2.72D-07 + Root I= 3 Norm= 7.16D-06 Max= 1.68D-06 + Root I= 4 Norm= 3.15D-07 Max= 4.57D-08 + Root I= 5 Norm= 5.92D-07 Max= 1.39D-07 + Root I= 6 Norm= 1.54D-06 Max= 2.22D-07 + Root I= 7 Norm= 1.54D-06 Max= 2.08D-07 + Root I= 8 Norm= 2.83D-06 Max= 6.38D-07 + Root I= 9 Norm= 4.41D-07 Max= 6.71D-08 + Root I= 10 Norm= 4.46D-07 Max= 6.72D-08 + New vectors created: 4 + + Right Eigenvector. + + Vector Nr. 99 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 100 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 101 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 102 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 102, NOld= 98, NNew= 4 + Right eigenvalues (eV) at iteration 10 + Root 1 = 9.115850021926 + Root 2 = 9.131480269230 + Root 3 = 12.942910984631 + Root 4 = 12.972173144873 + Root 5 = 16.064913274020 + Root 6 = 16.234047545883 + Root 7 = 16.234047548515 + Root 8 = 16.284194840705 + Root 9 = 16.392572179860 + Root 10 = 16.392572180740 + Norms of the Right Residuals + Root I= 1 Norm= 4.53D-06 Max= 1.00D-06 + Root I= 2 Norm= 1.50D-06 Max= 2.72D-07 + Root I= 3 Norm= 7.16D-06 Max= 1.68D-06 + Root I= 4 Norm= 3.15D-07 Max= 4.57D-08 + Root I= 5 Norm= 5.92D-07 Max= 1.39D-07 + Root I= 6 Norm= 3.03D-07 Max= 3.71D-08 + Root I= 7 Norm= 2.10D-07 Max= 2.40D-08 + Root I= 8 Norm= 2.83D-06 Max= 6.38D-07 + Root I= 9 Norm= 2.80D-07 Max= 3.23D-08 + Root I= 10 Norm= 2.76D-07 Max= 3.26D-08 + New vectors created: 4 + + Right Eigenvector. + + Vector Nr. 103 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 104 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 105 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 106 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 106, NOld= 102, NNew= 4 + Right eigenvalues (eV) at iteration 11 + Root 1 = 9.115850021926 + Root 2 = 9.131480269230 + Root 3 = 12.942910984631 + Root 4 = 12.972173144873 + Root 5 = 16.064913274020 + Root 6 = 16.234047555291 + Root 7 = 16.234047555291 + Root 8 = 16.284194840705 + Root 9 = 16.392572169526 + Root 10 = 16.392572178265 + Norms of the Right Residuals + Root I= 1 Norm= 4.53D-06 Max= 1.00D-06 + Root I= 2 Norm= 1.50D-06 Max= 2.72D-07 + Root I= 3 Norm= 7.16D-06 Max= 1.68D-06 + Root I= 4 Norm= 3.15D-07 Max= 4.57D-08 + Root I= 5 Norm= 5.92D-07 Max= 1.39D-07 + Root I= 6 Norm= 2.23D-07 Max= 3.00D-08 + Root I= 7 Norm= 2.38D-07 Max= 3.70D-08 + Root I= 8 Norm= 2.83D-06 Max= 6.38D-07 + Root I= 9 Norm= 1.74D-07 Max= 2.31D-08 + Root I= 10 Norm= 2.10D-07 Max= 2.73D-08 + New vectors created: 4 + + Right Eigenvector. + + Vector Nr. 107 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 108 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 109 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 110 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 110, NOld= 106, NNew= 4 + Right eigenvalues (eV) at iteration 12 + Root 1 = 9.115850021926 + Root 2 = 9.131480269230 + Root 3 = 12.942910984631 + Root 4 = 12.972173144873 + Root 5 = 16.064913274020 + Root 6 = 16.234047555598 + Root 7 = 16.234047555598 + Root 8 = 16.284194840705 + Root 9 = 16.392572172017 + Root 10 = 16.392572172678 + Norms of the Right Residuals + Root I= 1 Norm= 4.53D-06 Max= 1.00D-06 + Root I= 2 Norm= 1.50D-06 Max= 2.72D-07 + Root I= 3 Norm= 7.16D-06 Max= 1.68D-06 + Root I= 4 Norm= 3.15D-07 Max= 4.57D-08 + Root I= 5 Norm= 5.92D-07 Max= 1.39D-07 + Root I= 6 Norm= 1.64D-07 Max= 1.76D-08 + Root I= 7 Norm= 1.98D-07 Max= 2.66D-08 + Root I= 8 Norm= 2.83D-06 Max= 6.38D-07 + Root I= 9 Norm= 2.10D-07 Max= 2.91D-08 + Root I= 10 Norm= 2.25D-07 Max= 2.61D-08 + New vectors created: 2 + + Right Eigenvector. + + Vector Nr. 111 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 112 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 112, NOld= 110, NNew= 2 + Right eigenvalues (eV) at iteration 13 + Root 1 = 9.115850021926 + Root 2 = 9.131480269230 + Root 3 = 12.942910984631 + Root 4 = 12.972173144873 + Root 5 = 16.064913274020 + Root 6 = 16.234047555468 + Root 7 = 16.234047555912 + Root 8 = 16.284194840705 + Root 9 = 16.392572172220 + Root 10 = 16.392572172562 + Norms of the Right Residuals + Root I= 1 Norm= 4.53D-06 Max= 1.00D-06 + Root I= 2 Norm= 1.50D-06 Max= 2.72D-07 + Root I= 3 Norm= 7.16D-06 Max= 1.68D-06 + Root I= 4 Norm= 3.15D-07 Max= 4.57D-08 + Root I= 5 Norm= 5.92D-07 Max= 1.39D-07 + Root I= 6 Norm= 1.96D-07 Max= 2.78D-08 + Root I= 7 Norm= 1.74D-07 Max= 1.98D-08 + Root I= 8 Norm= 2.83D-06 Max= 6.38D-07 + Root I= 9 Norm= 2.79D-07 Max= 3.80D-08 + Root I= 10 Norm= 2.90D-07 Max= 3.60D-08 + New vectors created: 2 + + Right Eigenvector. + + Vector Nr. 113 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 114 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 114, NOld= 112, NNew= 2 + Right eigenvalues (eV) at iteration 14 + Root 1 = 9.115850021926 + Root 2 = 9.131480269230 + Root 3 = 12.942910984631 + Root 4 = 12.972173144873 + Root 5 = 16.064913274020 + Root 6 = 16.234047555405 + Root 7 = 16.234047555964 + Root 8 = 16.284194840705 + Root 9 = 16.392572172487 + Root 10 = 16.392572172620 + Norms of the Right Residuals + Root I= 1 Norm= 4.53D-06 Max= 1.00D-06 + Root I= 2 Norm= 1.50D-06 Max= 2.72D-07 + Root I= 3 Norm= 7.16D-06 Max= 1.68D-06 + Root I= 4 Norm= 3.15D-07 Max= 4.57D-08 + Root I= 5 Norm= 5.92D-07 Max= 1.39D-07 + Root I= 6 Norm= 1.92D-07 Max= 2.58D-08 + Root I= 7 Norm= 1.70D-07 Max= 2.04D-08 + Root I= 8 Norm= 2.83D-06 Max= 6.38D-07 + Root I= 9 Norm= 3.73D-07 Max= 4.83D-08 + Root I= 10 Norm= 3.72D-07 Max= 4.48D-08 + New vectors created: 2 + + Right Eigenvector. + + Vector Nr. 115 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 116 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 116, NOld= 114, NNew= 2 + Right eigenvalues (eV) at iteration 15 + Root 1 = 9.115850021926 + Root 2 = 9.131480269230 + Root 3 = 12.942910984631 + Root 4 = 12.972173144873 + Root 5 = 16.064913274020 + Root 6 = 16.234047555433 + Root 7 = 16.234047555960 + Root 8 = 16.284194840705 + Root 9 = 16.392572172266 + Root 10 = 16.392572172266 + Norms of the Right Residuals + Root I= 1 Norm= 4.53D-06 Max= 1.00D-06 + Root I= 2 Norm= 1.50D-06 Max= 2.72D-07 + Root I= 3 Norm= 7.16D-06 Max= 1.68D-06 + Root I= 4 Norm= 3.15D-07 Max= 4.57D-08 + Root I= 5 Norm= 5.92D-07 Max= 1.39D-07 + Root I= 6 Norm= 1.89D-07 Max= 2.51D-08 + Root I= 7 Norm= 1.73D-07 Max= 2.11D-08 + Root I= 8 Norm= 2.83D-06 Max= 6.38D-07 + Root I= 9 Norm= 1.88D-07 Max= 2.24D-08 + Root I= 10 Norm= 1.02D-07 Max= 1.14D-08 + New vectors created: 1 + + Right Eigenvector. + + Vector Nr. 117 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 117, NOld= 116, NNew= 1 + Right eigenvalues (eV) at iteration 16 + Root 1 = 9.115850021926 + Root 2 = 9.131480269230 + Root 3 = 12.942910984631 + Root 4 = 12.972173144873 + Root 5 = 16.064913274020 + Root 6 = 16.234047555478 + Root 7 = 16.234047555936 + Root 8 = 16.284194840705 + Root 9 = 16.392572172010 + Root 10 = 16.392572172010 + Norms of the Right Residuals + Root I= 1 Norm= 4.53D-06 Max= 1.00D-06 + Root I= 2 Norm= 1.50D-06 Max= 2.72D-07 + Root I= 3 Norm= 7.16D-06 Max= 1.68D-06 + Root I= 4 Norm= 3.15D-07 Max= 4.57D-08 + Root I= 5 Norm= 5.92D-07 Max= 1.39D-07 + Root I= 6 Norm= 1.92D-07 Max= 2.49D-08 + Root I= 7 Norm= 1.77D-07 Max= 2.11D-08 + Root I= 8 Norm= 2.83D-06 Max= 6.38D-07 + Root I= 9 Norm= 1.67D-07 Max= 2.18D-08 + Root I= 10 Norm= 8.48D-08 Max= 1.15D-08 + New vectors created: 0 + Final Eigenvalues for Irrep 1: + Root Hartree eV nm + 1 0.335001338729 9.115850021926 136.009464003665 + 2 0.335575739773 9.131480269230 135.776658204897 + 3 0.475643247363 12.942910984631 95.793123887837 + 4 0.476718612011 12.972173144873 95.577037214467 + 5 0.590374725386 16.064913274020 77.177003963355 + 6 0.596590296132 16.234047555478 76.372936027383 + 7 0.596590296148 16.234047555936 76.372936025226 + 8 0.598433175034 16.284194840705 76.137745068046 + 9 0.602415968848 16.392572172010 75.634370397159 + 10 0.602415968848 16.392572172010 75.634370397159 + + ============================================== + + EOM-CCSD transition properties + + ============================================== + + Excitation energies and oscillator strengths: + + ---------------------------------------------- + Excited State 1: Singlet-A 9.1159 eV 136.01 nm f=? + Right Eigenvector + Alpha Singles Amplitudes + I SymI A SymA Value + 1 1 2 1 -0.636501 + Beta Singles Amplitudes + I SymI A SymA Value + 1 1 2 1 -0.636501 + Alpha-Beta Doubles Amplitudes + I SymI J SymJ A SymA B SymB Value + 1 1 1 1 2 1 3 1 0.285307 + 1 1 1 1 3 1 2 1 0.285307 + + ---------------------------------------------- + Excited State 2: Singlet-A 9.1315 eV 135.78 nm f=? + Right Eigenvector + Alpha Singles Amplitudes + I SymI A SymA Value + 1 1 3 1 0.225674 + Beta Singles Amplitudes + I SymI A SymA Value + 1 1 3 1 0.225674 + Alpha-Beta Doubles Amplitudes + I SymI J SymJ A SymA B SymB Value + 1 1 1 1 2 1 2 1 -0.936989 + + ---------------------------------------------- + Excited State 3: Singlet-A 12.9429 eV 95.79 nm f=? + Right Eigenvector + Alpha Singles Amplitudes + I SymI A SymA Value + 1 1 2 1 0.110322 + 1 1 4 1 -0.508231 + Beta Singles Amplitudes + I SymI A SymA Value + 1 1 2 1 0.110322 + 1 1 4 1 -0.508231 + Alpha-Beta Doubles Amplitudes + I SymI J SymJ A SymA B SymB Value + 1 1 1 1 2 1 3 1 0.454495 + 1 1 1 1 2 1 5 1 0.105893 + 1 1 1 1 3 1 2 1 0.454495 + 1 1 1 1 5 1 2 1 0.105893 + + ---------------------------------------------- + Excited State 4: Singlet-A 12.9722 eV 95.58 nm f=? + Right Eigenvector + Alpha Singles Amplitudes + I SymI A SymA Value + 1 1 3 1 0.470547 + Beta Singles Amplitudes + I SymI A SymA Value + 1 1 3 1 0.470547 + Alpha-Beta Doubles Amplitudes + I SymI J SymJ A SymA B SymB Value + 1 1 1 1 2 1 2 1 0.279188 + 1 1 1 1 2 1 4 1 -0.457519 + 1 1 1 1 4 1 2 1 -0.457519 + 1 1 1 1 4 1 4 1 -0.163307 + + ---------------------------------------------- + Excited State 5: Singlet-A 16.0649 eV 77.18 nm f=? + Right Eigenvector + Alpha Singles Amplitudes + I SymI A SymA Value + 1 1 2 1 0.106851 + 1 1 4 1 0.170264 + 1 1 10 1 -0.396664 + Beta Singles Amplitudes + I SymI A SymA Value + 1 1 2 1 0.106851 + 1 1 4 1 0.170264 + 1 1 10 1 -0.396664 + Alpha-Beta Doubles Amplitudes + I SymI J SymJ A SymA B SymB Value + 1 1 1 1 2 1 3 1 0.225372 + 1 1 1 1 2 1 5 1 -0.492670 + 1 1 1 1 3 1 2 1 0.225372 + 1 1 1 1 5 1 2 1 -0.492670 + + ---------------------------------------------- + Excited State 6: Singlet-A 16.2340 eV 76.37 nm f=? + Right Eigenvector + Alpha Singles Amplitudes + I SymI A SymA Value + 1 1 8 1 -0.335943 + 1 1 9 1 -0.366919 + Beta Singles Amplitudes + I SymI A SymA Value + 1 1 8 1 -0.335943 + 1 1 9 1 -0.366919 + Alpha-Beta Doubles Amplitudes + I SymI J SymJ A SymA B SymB Value + 1 1 1 1 2 1 6 1 0.311296 + 1 1 1 1 2 1 7 1 0.384435 + 1 1 1 1 6 1 2 1 0.311296 + 1 1 1 1 7 1 2 1 0.384435 + + ---------------------------------------------- + Excited State 7: Singlet-A 16.2340 eV 76.37 nm f=? + Right Eigenvector + Alpha Singles Amplitudes + I SymI A SymA Value + 1 1 8 1 -0.143579 + 1 1 9 1 0.476311 + Beta Singles Amplitudes + I SymI A SymA Value + 1 1 8 1 -0.143579 + 1 1 9 1 0.476311 + Alpha-Beta Doubles Amplitudes + I SymI J SymJ A SymA B SymB Value + 1 1 1 1 2 1 6 1 -0.489548 + 1 1 1 1 6 1 2 1 -0.489548 + + ---------------------------------------------- + Excited State 8: Singlet-A 16.2842 eV 76.14 nm f=? + Right Eigenvector + Alpha Singles Amplitudes + I SymI A SymA Value + 1 1 3 1 -0.207598 + 1 1 5 1 0.501321 + Beta Singles Amplitudes + I SymI A SymA Value + 1 1 3 1 -0.207598 + 1 1 5 1 0.501321 + Alpha-Beta Doubles Amplitudes + I SymI J SymJ A SymA B SymB Value + 1 1 1 1 2 1 2 1 -0.176912 + 1 1 1 1 2 1 4 1 -0.202183 + 1 1 1 1 2 1 10 1 0.375680 + 1 1 1 1 4 1 2 1 -0.202183 + 1 1 1 1 10 1 2 1 0.375680 + + ---------------------------------------------- + Excited State 9: Singlet-A 16.3926 eV 75.63 nm f=? + Right Eigenvector + Alpha Singles Amplitudes + I SymI A SymA Value + 1 1 6 1 -0.188337 + 1 1 7 1 0.475798 + Beta Singles Amplitudes + I SymI A SymA Value + 1 1 6 1 -0.188337 + 1 1 7 1 0.475798 + Alpha-Beta Doubles Amplitudes + I SymI J SymJ A SymA B SymB Value + 1 1 1 1 2 1 8 1 -0.467278 + 1 1 1 1 2 1 9 1 0.108487 + 1 1 1 1 8 1 2 1 -0.467278 + 1 1 1 1 9 1 2 1 0.108487 + + ---------------------------------------------- + Excited State 10: Singlet-A 16.3926 eV 75.63 nm f=? + Right Eigenvector + Alpha Singles Amplitudes + I SymI A SymA Value + 1 1 6 1 0.502000 + Beta Singles Amplitudes + I SymI A SymA Value + 1 1 6 1 0.502000 + Alpha-Beta Doubles Amplitudes + I SymI J SymJ A SymA B SymB Value + 1 1 1 1 2 1 8 1 0.161772 + 1 1 1 1 2 1 9 1 -0.451606 + 1 1 1 1 8 1 2 1 0.161772 + 1 1 1 1 9 1 2 1 -0.451606 + Total Energy, E(EOM-CCSD) = -0.397750086919 + SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=2 NState= 10 LETran= 350. + Discarding MO integrals. + Leave Link 913 at Fri Dec 4 13:19:05 2020, MaxMem= 33554432 cpu: 7.3 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l108.exe) + Variable Step Value + -------- ---- ----------- + 1 61 6.708528 + Leave Link 108 at Fri Dec 4 13:19:05 2020, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe) + --------------------------------------------------------------------------------------------------- + Z-MATRIX (ANGSTROMS AND DEGREES) + CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J + --------------------------------------------------------------------------------------------------- + 1 1 H + 2 2 H 1 3.550000( 1) + --------------------------------------------------------------------------------------------------- + Z-Matrix orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 0.000000 0.000000 3.550000 + --------------------------------------------------------------------- + Symmetry turned off by external request. + Stoichiometry H2 + Framework group D*H[C*(H.H)] + Deg. of freedom 1 + Full point group D*H NOp 8 + Rotational constants (GHZ): 0.0000000 79.5802579 79.5802579 + Leave Link 202 at Fri Dec 4 13:19:05 2020, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) + Standard basis: CC-pVQZ (6D, 10F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + 70 basis functions, 74 primitive gaussians, 70 cartesian basis functions + 1 alpha electrons 1 beta electrons + nuclear repulsion energy 0.1490640024 Hartrees. + IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 + IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 + NAtoms= 2 NActive= 2 NUniq= 2 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 1 integral format. + Two-electron integral symmetry is turned off. + Leave Link 301 at Fri Dec 4 13:19:05 2020, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + NBasis= 70 RedAO= T EigKep= 1.79D-03 NBF= 70 + NBsUse= 70 1.00D-06 EigRej= -1.00D+00 NBFU= 70 + Leave Link 302 at Fri Dec 4 13:19:05 2020, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l308.exe) + Leave Link 308 at Fri Dec 4 13:19:05 2020, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Fri Dec 4 13:19:05 2020, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) + Initial guess from the checkpoint file: "./Gau-33080.chk" + B after Tr= 0.000000 0.000000 0.047243 + Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. + Guess basis will be translated and rotated to current coordinates. + JPrj=2 DoOrth=T DoCkMO=T. + Generating alternative initial guess. + ExpMin= 8.99D-02 ExpMax= 8.26D+01 ExpMxC= 8.26D+01 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 + Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + DSYEVD-2 returned Info= 141 IAlg= 4 N= 70 NDim= 70 NE2= 479197 trying DSYEV. + Harris En=-0.937869339982839 + Leave Link 401 at Fri Dec 4 13:19:06 2020, MaxMem= 33554432 cpu: 0.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe) + Closed shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + Two-electron integral symmetry not used. + Keep R1 ints in memory in canonical form, NReq=5071246. + IVT= 34094 IEndB= 34094 NGot= 33554432 MDV= 30431484 + LenX= 30431484 LenY= 30426143 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 2485 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + + Cycle 1 Pass 1 IDiag 1: + E=-0.806094973818214 + DIIS: error= 1.52D-04 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin=-0.806094973818214 IErMin= 1 ErrMin= 1.52D-04 + ErrMax= 1.52D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.25D-07 BMatP= 3.25D-07 + IDIUse=3 WtCom= 9.98D-01 WtEn= 1.52D-03 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 1.187 Goal= None Shift= 0.000 + RMSDP=3.42D-05 MaxDP=6.61D-04 OVMax= 7.70D-04 + + Cycle 2 Pass 1 IDiag 1: + E=-0.806095944609446 Delta-E= -0.000000970791 Rises=F Damp=F + DIIS: error= 2.25D-05 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin=-0.806095944609446 IErMin= 2 ErrMin= 2.25D-05 + ErrMax= 2.25D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.18D-08 BMatP= 3.25D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.191D+00 0.119D+01 + Coeff: -0.191D+00 0.119D+01 + Gap= 0.167 Goal= None Shift= 0.000 + RMSDP=8.82D-06 MaxDP=1.78D-04 DE=-9.71D-07 OVMax= 1.95D-04 + + Cycle 3 Pass 1 IDiag 1: + E=-0.806095988991691 Delta-E= -0.000000044382 Rises=F Damp=F + DIIS: error= 2.51D-06 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin=-0.806095988991691 IErMin= 3 ErrMin= 2.51D-06 + ErrMax= 2.51D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.67D-11 BMatP= 1.18D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.254D-01-0.199D+00 0.117D+01 + Coeff: 0.254D-01-0.199D+00 0.117D+01 + Gap= 0.167 Goal= None Shift= 0.000 + RMSDP=8.04D-07 MaxDP=1.71D-05 DE=-4.44D-08 OVMax= 1.62D-05 + + Cycle 4 Pass 1 IDiag 1: + E=-0.806095989275306 Delta-E= -0.000000000284 Rises=F Damp=F + DIIS: error= 2.47D-07 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin=-0.806095989275306 IErMin= 4 ErrMin= 2.47D-07 + ErrMax= 2.47D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.82D-13 BMatP= 9.67D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.144D-02 0.126D-01-0.933D-01 0.108D+01 + Coeff: -0.144D-02 0.126D-01-0.933D-01 0.108D+01 + Gap= 0.167 Goal= None Shift= 0.000 + RMSDP=5.06D-08 MaxDP=1.33D-06 DE=-2.84D-10 OVMax= 3.27D-06 + + Cycle 5 Pass 1 IDiag 1: + E=-0.806095989274277 Delta-E= 0.000000000001 Rises=F Damp=F + DIIS: error= 3.97D-07 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 4 EnMin=-0.806095989275306 IErMin= 4 ErrMin= 2.47D-07 + ErrMax= 3.97D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.87D-13 BMatP= 5.82D-13 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.238D-02 0.195D-01-0.126D+00 0.640D+00 0.469D+00 + Coeff: -0.238D-02 0.195D-01-0.126D+00 0.640D+00 0.469D+00 + Gap= 0.167 Goal= None Shift= 0.000 + RMSDP=1.75D-08 MaxDP=4.92D-07 DE= 1.03D-12 OVMax= 2.02D-06 + + Cycle 6 Pass 1 IDiag 1: + E=-0.806095989277492 Delta-E= -0.000000000003 Rises=F Damp=F + DIIS: error= 1.27D-08 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin=-0.806095989277492 IErMin= 6 ErrMin= 1.27D-08 + ErrMax= 1.27D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.60D-15 BMatP= 5.82D-13 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.277D-03-0.228D-02 0.150D-01-0.111D+00-0.384D-01 0.114D+01 + Coeff: 0.277D-03-0.228D-02 0.150D-01-0.111D+00-0.384D-01 0.114D+01 + Gap= 0.167 Goal= None Shift= 0.000 + RMSDP=2.65D-09 MaxDP=4.74D-08 DE=-3.21D-12 OVMax= 8.24D-08 + + SCF Done: E(RHF) = -0.806095989277 A.U. after 6 cycles + NFock= 6 Conv=0.26D-08 -V/T= 2.1884 + KE= 6.782981437428D-01 PE=-1.964580421321D+00 EE= 3.311222858808D-01 + Leave Link 502 at Fri Dec 4 13:19:06 2020, MaxMem= 33554432 cpu: 0.3 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) + Range of M.O.s used for correlation: 1 70 + NBasis= 70 NAE= 1 NBE= 1 NFC= 0 NFV= 0 + NROrb= 70 NOA= 1 NOB= 1 NVA= 69 NVB= 69 + + **** Warning!!: The largest alpha MO coefficient is 0.12361158D+02 + + Leave Link 801 at Fri Dec 4 13:19:06 2020, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l914.exe) + RHF ground state + Change in basis so generating new CIS guesses. + MDV= 33554432 DFT=F DoStab=F Mixed=F DoRPA=F DoScal=F NonHer=F + Keep R1, R2, and R3 ints in memory in canonical form, NReq=11207707. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 2485 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Making orbital integer symmetry assigments: + 40 initial guesses have been made. + Convergence on wavefunction: 0.001000000000000 + Davidson Disk Diagonalization: ConvIn= 1.00D-03 SkipCon=T Conv= 1.00D-03. + Max sub-space: 200 roots to seek: 40 dimension of matrix: 138 + Iteration 1 Dimension 40 NMult 0 NNew 40 + CISAX will form 40 AO SS matrices at one time. + NMat= 40 NSing= 40 JSym2X= 0. + Excitation Energies [eV] at current iteration: + Root 1 : 5.196005508999892 + Root 2 : 10.690100344128900 + Root 3 : 11.953627651807630 + Root 4 : 15.315861579547680 + Root 5 : 15.944133052854210 + Root 6 : 15.944133052854340 + Root 7 : 16.087818818152670 + Root 8 : 16.087818818152690 + Root 9 : 17.605498837627650 + Root 10 : 33.246236824939450 + Root 11 : 33.262185691483050 + Root 12 : 49.095987080321020 + Root 13 : 50.470345395400480 + Root 14 : 50.470345395401670 + Root 15 : 50.887567487185140 + Root 16 : 50.887567487185470 + Root 17 : 53.006661959519950 + Root 18 : 56.310949668822220 + Root 19 : 56.310949668822300 + Root 20 : 56.317067620229770 + Root 21 : 56.317067620229820 + Root 22 : 56.334803252523280 + Root 23 : 56.334803252523300 + Root 24 : 56.337070706164040 + Root 25 : 56.337070706164080 + Root 26 : 56.362481157564780 + Root 27 : 56.596003531427690 + Root 28 : 82.782089445520130 + Root 29 : 83.297138046792530 + Root 30 : 118.130311990850700 + Root 31 : 119.453664226081500 + Root 32 : 119.453664226085400 + Root 33 : 119.889525390707400 + Root 34 : 119.889525390708600 + Root 35 : 122.255777023246700 + Root 36 : 162.498279801443500 + Root 37 : 162.498279801443600 + Root 38 : 162.498337027101400 + Root 39 : 162.498729352188000 + Root 40 : 162.498729352188000 + Iteration 2 Dimension 61 NMult 40 NNew 21 + CISAX will form 21 AO SS matrices at one time. + NMat= 21 NSing= 21 JSym2X= 0. + Root 1 has converged. + Root 2 has converged. + Root 3 has converged. + Root 4 has converged. + Root 5 not converged, maximum delta is 0.092953581719831 + Root 6 not converged, maximum delta is 0.092953581719831 + New state 7 was old state 8 + Root 7 not converged, maximum delta is 0.110452891711957 + New state 8 was old state 7 + Root 8 not converged, maximum delta is 0.110452891711957 + Root 9 has converged. + Root 10 has converged. + Excitation Energies [eV] at current iteration: + Root 1 : 5.195971972864069 Change is -0.000033536135824 + Root 2 : 10.690054902947490 Change is -0.000045441181407 + Root 3 : 11.953573593138380 Change is -0.000054058669257 + Root 4 : 15.315854903335130 Change is -0.000006676212555 + Root 5 : 15.944127047725260 Change is -0.000006005128947 + Root 6 : 15.944127047725510 Change is -0.000006005128829 + Root 7 : 16.087811300670350 Change is -0.000007517482344 + Root 8 : 16.087811300670450 Change is -0.000007517482224 + Root 9 : 17.605484538972400 Change is -0.000014298655247 + Root 10 : 33.246112591788920 Change is -0.000124233150532 + Root 11 : 33.262066564537650 Change is -0.000119126945402 + Root 12 : 49.095923648350010 Change is -0.000063431971006 + Root 13 : 50.470280898286050 Change is -0.000064497114433 + Root 14 : 50.470280898287310 Change is -0.000064497114354 + Root 15 : 50.887503305620400 Change is -0.000064181565070 + Root 16 : 50.887503305620480 Change is -0.000064181564671 + Root 17 : 53.006591273084570 Change is -0.000070686435380 + Root 18 : 56.310813797640440 Change is -0.000135871181781 + Root 19 : 56.310813797640590 Change is -0.000135871181708 + Root 20 : 56.316937091124820 Change is -0.000130529104947 + Root 21 : 56.316937091124930 Change is -0.000130529104887 + Root 22 : 56.334664724900940 Change is -0.000138527622343 + Root 23 : 56.334664724901010 Change is -0.000138527622295 + Root 24 : 56.336933175481790 Change is -0.000137530682253 + Root 25 : 56.336933175481790 Change is -0.000137530682289 + Root 26 : 56.362353278947670 Change is -0.000127878617115 + Root 27 : 56.595867461225470 Change is -0.000136070202219 + Root 28 : 82.781419102369580 Change is -0.000670343150546 + Root 29 : 83.296466499686350 Change is -0.000671547106180 + Root 30 : 118.129874899273000 Change is -0.000437091577708 + Root 31 : 119.453222486770000 Change is -0.000441739311507 + Root 32 : 119.453222486773700 Change is -0.000441739311676 + Root 33 : 119.889080334594500 Change is -0.000445056112918 + Root 34 : 119.889080334595700 Change is -0.000445056112870 + Root 35 : 122.255336340407900 Change is -0.000440682838734 + Root 36 : 162.498279429659000 Change is -0.000000371784463 + Root 37 : 162.498279429659000 Change is -0.000000371784584 + Root 38 : 162.498336722270200 Change is -0.000000304831233 + Root 39 : 162.498729065018900 Change is -0.000000287169015 + Root 40 : 162.498729065019000 Change is -0.000000287168991 + Convergence achieved on expansion vectors. + *********************************************************************** + Excited states from singles matrix: + *********************************************************************** + + 1PDM for each excited state written to RWF 633 + Ground to excited state transition densities written to RWF 633 + Ground to excited state transition electric dipole moments (Au): + state X Y Z Dip. S. Osc. + 1 0.0000 0.0000 4.6938 22.0319 2.8046 + 2 0.0000 0.0000 0.0000 0.0000 0.0000 + 3 0.0000 0.0000 0.3219 0.1036 0.0303 + 4 0.0000 0.0000 0.0000 0.0000 0.0000 + 5 0.5937 1.3787 0.0000 2.2534 0.8802 + 6 1.3787 -0.5937 0.0000 2.2534 0.8802 + 7 0.0000 0.0000 0.0000 0.0000 0.0000 + 8 0.0000 0.0000 0.0000 0.0000 0.0000 + 9 0.0000 0.0000 1.1240 1.2634 0.5450 + 10 0.0000 0.0000 -0.2122 0.0450 0.0367 + Ground to excited state transition velocity dipole moments (Au): + state X Y Z Dip. S. Osc. + 1 0.0000 0.0000 -0.0933 0.0087 0.0304 + 2 0.0000 0.0000 0.0000 0.0000 0.0000 + 3 0.0000 0.0000 0.1803 0.0325 0.0493 + 4 0.0000 0.0000 0.0000 0.0000 0.0000 + 5 -0.2285 -0.5306 0.0000 0.3337 0.3797 + 6 -0.5306 0.2285 0.0000 0.3337 0.3797 + 7 0.0000 0.0000 0.0000 0.0000 0.0000 + 8 0.0000 0.0000 0.0000 0.0000 0.0000 + 9 0.0000 0.0000 -0.4960 0.2460 0.2534 + 10 0.0000 0.0000 -0.0273 0.0007 0.0004 + Ground to excited state transition magnetic dipole moments (Au): + state X Y Z + 1 0.0000 0.0000 0.0000 + 2 0.0000 0.0000 0.0000 + 3 0.0000 0.0000 0.0000 + 4 0.0000 0.0000 0.0000 + 5 1.7798 -0.7664 0.0000 + 6 -0.7664 -1.7798 0.0000 + 7 -1.8063 0.4044 0.0000 + 8 0.4044 1.8063 0.0000 + 9 0.0000 0.0000 0.0000 + 10 0.0000 0.0000 0.0000 + Ground to excited state transition velocity quadrupole moments (Au): + state XX YY ZZ XY XZ YZ + 1 0.0000 0.0000 -0.6257 0.0000 0.0000 0.0000 + 2 -0.7108 -0.7108 0.2580 0.0000 0.0000 0.0000 + 3 0.0000 0.0000 1.2096 0.0000 0.0000 0.0000 + 4 0.2343 0.2343 3.7701 0.0000 0.0000 0.0000 + 5 0.0000 0.0000 0.0000 0.0000 -0.7664 -1.7798 + 6 0.0000 0.0000 0.0000 0.0000 -1.7798 0.7664 + 7 0.0000 0.0000 0.0000 0.0000 0.4318 1.9290 + 8 0.0000 0.0000 0.0000 0.0000 1.9290 -0.4318 + 9 0.0000 0.0000 -3.3271 0.0000 0.0000 0.0000 + 10 0.0000 0.0000 -0.1834 0.0000 0.0000 0.0000 + <0|del|b> * + <0|del|b> * + Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss) + state XX YY ZZ R(velocity) E-M Angle + 1 0.0000 0.0000 0.0000 0.0000 90.00 + 2 0.0000 0.0000 0.0000 0.0000 90.00 + 3 0.0000 0.0000 0.0000 0.0000 90.00 + 4 0.0000 0.0000 0.0000 0.0000 90.00 + 5 0.0000 0.0000 0.0000 0.0000 90.00 + 6 0.0000 0.0000 0.0000 0.0000 90.00 + 7 0.0000 0.0000 0.0000 0.0000 90.00 + 8 0.0000 0.0000 0.0000 0.0000 90.00 + 9 0.0000 0.0000 0.0000 0.0000 90.00 + 10 0.0000 0.0000 0.0000 0.0000 90.00 + 1/2[<0|r|b>* + (<0|rxdel|b>*)*] + Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss) + state XX YY ZZ R(length) + 1 0.0000 0.0000 0.0000 0.0000 + 2 0.0000 0.0000 0.0000 0.0000 + 3 0.0000 0.0000 0.0000 0.0000 + 4 0.0000 0.0000 0.0000 0.0000 + 5 -747.2184 747.2183 0.0000 0.0000 + 6 747.2183 -747.2184 0.0000 0.0000 + 7 0.0000 0.0000 0.0000 0.0000 + 8 0.0000 0.0000 0.0000 0.0000 + 9 0.0000 0.0000 0.0000 0.0000 + 10 0.0000 0.0000 0.0000 0.0000 + 1/2[<0|del|b>* + (<0|r|b>*)*] (Au) + state X Y Z Dip. S. Osc.(frdel) + 1 0.0000 0.0000 -0.4378 0.4378 0.2919 + 2 0.0000 0.0000 0.0000 0.0000 0.0000 + 3 0.0000 0.0000 0.0580 -0.0580 -0.0387 + 4 0.0000 0.0000 0.0000 0.0000 0.0000 + 5 -0.1356 -0.7316 0.0000 0.8672 0.5781 + 6 -0.7316 -0.1356 0.0000 0.8672 0.5781 + 7 0.0000 0.0000 0.0000 0.0000 0.0000 + 8 0.0000 0.0000 0.0000 0.0000 0.0000 + 9 0.0000 0.0000 -0.5575 0.5575 0.3716 + 10 0.0000 0.0000 0.0058 -0.0058 -0.0039 + + Excitation energies and oscillator strengths: + + Excited state symmetry could not be determined. + Excited State 1: Singlet-?Sym 5.1960 eV 238.62 nm f=2.8046 =0.000 + 1 -> 2 0.69287 + 1 -> 4 -0.13468 + + Excited state symmetry could not be determined. + Excited State 2: Singlet-?Sym 10.6901 eV 115.98 nm f=0.0000 =0.000 + 1 -> 3 0.70596 + + Excited state symmetry could not be determined. + Excited State 3: Singlet-?Sym 11.9536 eV 103.72 nm f=0.0303 =0.000 + 1 -> 2 0.13298 + 1 -> 4 0.69351 + + Excited state symmetry could not be determined. + Excited State 4: Singlet-?Sym 15.3159 eV 80.95 nm f=0.0000 =0.000 + 1 -> 5 0.70596 + + Excited state symmetry could not be determined. + Excited State 5: Singlet-?Sym 15.9441 eV 77.76 nm f=0.8802 =0.000 + 1 -> 6 0.69979 + 1 -> 7 -0.10124 + + Excited state symmetry could not be determined. + Excited State 6: Singlet-?Sym 15.9441 eV 77.76 nm f=0.8802 =0.000 + 1 -> 6 0.10124 + 1 -> 7 0.69979 + + Excited state symmetry could not be determined. + Excited State 7: Singlet-?Sym 16.0878 eV 77.07 nm f=0.0000 =0.000 + 1 -> 8 0.58325 + 1 -> 9 0.39972 + + Excited state symmetry could not be determined. + Excited State 8: Singlet-?Sym 16.0878 eV 77.07 nm f=0.0000 =0.000 + 1 -> 8 -0.39972 + 1 -> 9 0.58325 + + Excited state symmetry could not be determined. + Excited State 9: Singlet-?Sym 17.6055 eV 70.42 nm f=0.5450 =0.000 + 1 -> 10 0.70522 + + Excited state symmetry could not be determined. + Excited State 10: Singlet-?Sym 33.2461 eV 37.29 nm f=0.0367 =0.000 + 1 -> 11 0.70632 + This state for optimization and/or second-order correction. + Total Energy, E(CIS) = 0.415676220554 + Copying the excited state density for this state as the 1-particle RhoCI density. + SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 10 LETran= 190. + Leave Link 914 at Fri Dec 4 13:19:08 2020, MaxMem= 33554432 cpu: 0.6 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) + Windowed orbitals will be sorted by symmetry type. + Range of M.O.s used for correlation: 1 70 + NBasis= 70 NAE= 1 NBE= 1 NFC= 0 NFV= 0 + NROrb= 70 NOA= 1 NOB= 1 NVA= 69 NVB= 69 + + **** Warning!!: The largest alpha MO coefficient is 0.12361158D+02 + + Leave Link 801 at Fri Dec 4 13:19:08 2020, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe) + Closed-shell transformation, MDV= 33554432 ITran=4 ISComp=1. + Semi-Direct transformation. + ModeAB= 4 MOrb= 1 LenV= 33277163 + LASXX= 166635 LTotXX= 166635 LenRXX= 340516 + LTotAB= 173881 MaxLAS= 164710 LenRXY= 0 + NonZer= 507151 LenScr= 1441792 LnRSAI= 164710 + LnScr1= 720896 LExtra= 0 Total= 2667914 + MaxDsk= -1 SrtSym= T ITran= 4 + DoSDTr: NPSUse= 1 + JobTyp=0 Pass 1: I= 1 to 1. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Complete sort for second half transformation. + Second half transformation complete. + Spin components of T(2) and E(2): + alpha-alpha T2 = 0.0000000000D+00 E2= 0.0000000000D+00 + alpha-beta T2 = 0.3264611399D+00 E2= -0.1282352017D+00 + beta-beta T2 = 0.0000000000D+00 E2= 0.0000000000D+00 + ANorm= 0.1151720947D+01 + E2 = -0.1282352017D+00 EUMP2 = -0.93433119098297D+00 + Leave Link 804 at Fri Dec 4 13:19:08 2020, MaxMem= 33554432 cpu: 0.3 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe) + CIDS: MDV= 33554432. + IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0 + Using DD3R+UMP44R for 1st iteration, S=T. + Using DD4RQ for 2nd and later iterations. + Keep R2 and R3 ints in memory in canonical form, NReq=8119048. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 2485 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Coupled Cluster theory with single and double substitutions + =========================================================== + Iterations= 50 Convergence= 0.100D-07 + Iteration Nr. 1 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + MP4(R+Q)= 0.41863810D-01 + Maximum subspace dimension= 5 + Norm of the A-vectors is 2.6744139D-01 conv= 1.00D-06. + RLE energy= -0.1749075979 + E3= -0.76759014D-01 EUMP3= -0.10110902047D+01 + E4(DQ)= -0.32793490D-01 UMP4(DQ)= -0.10438836947D+01 + E4(SDQ)= -0.47985413D-01 UMP4(SDQ)= -0.10590756178D+01 + VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: + DE(Corr)= -0.16245839 E(Corr)= -0.96855438419 + NORM(A)= 0.13533252D+01 + Iteration Nr. 2 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Norm of the A-vectors is 1.0231867D-01 conv= 1.00D-06. + RLE energy= -0.2119186845 + DE(Corr)= -0.19806179 E(CORR)= -1.0041577786 Delta=-3.56D-02 + NORM(A)= 0.14830637D+01 + Iteration Nr. 3 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Norm of the A-vectors is 1.1793698D-01 conv= 1.00D-06. + RLE energy= -0.1777805800 + DE(Corr)= -0.18998990 E(CORR)= -0.99608588607 Delta= 8.07D-03 + NORM(A)= 0.13466416D+01 + Iteration Nr. 4 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Norm of the A-vectors is 8.7821112D-02 conv= 1.00D-06. + RLE energy= -0.1990622409 + DE(Corr)= -0.19443809 E(CORR)= -1.0005340746 Delta=-4.45D-03 + NORM(A)= 0.14303846D+01 + Iteration Nr. 5 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Norm of the A-vectors is 2.9596696D-02 conv= 1.00D-06. + RLE energy= -0.1933805476 + DE(Corr)= -0.19372591 E(CORR)= -0.99982189548 Delta= 7.12D-04 + NORM(A)= 0.14067555D+01 + Iteration Nr. 6 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Norm of the A-vectors is 3.6975337D-03 conv= 1.00D-06. + RLE energy= -0.1940301085 + DE(Corr)= -0.19403580 E(CORR)= -1.0001317923 Delta=-3.10D-04 + NORM(A)= 0.14094552D+01 + Iteration Nr. 7 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Norm of the A-vectors is 3.0653493D-05 conv= 1.00D-06. + RLE energy= -0.1940171412 + DE(Corr)= -0.19403020 E(CORR)= -1.0001261865 Delta= 5.61D-06 + NORM(A)= 0.14094076D+01 + Iteration Nr. 8 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Norm of the A-vectors is 9.1537813D-05 conv= 1.00D-06. + RLE energy= -0.1940353901 + DE(Corr)= -0.19403424 E(CORR)= -1.0001302284 Delta=-4.04D-06 + NORM(A)= 0.14094802D+01 + Iteration Nr. 9 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Norm of the A-vectors is 1.5500128D-05 conv= 1.00D-06. + RLE energy= -0.1940321743 + DE(Corr)= -0.19403234 E(CORR)= -1.0001283286 Delta= 1.90D-06 + NORM(A)= 0.14094678D+01 + Iteration Nr. 10 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Norm of the A-vectors is 3.2995129D-06 conv= 1.00D-06. + RLE energy= -0.1940326962 + DE(Corr)= -0.19403278 E(CORR)= -1.0001287648 Delta=-4.36D-07 + NORM(A)= 0.14094700D+01 + Iteration Nr. 11 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Norm of the A-vectors is 2.2305207D-07 conv= 1.00D-06. + RLE energy= -0.1940327403 + DE(Corr)= -0.19403274 E(CORR)= -1.0001287253 Delta= 3.95D-08 + NORM(A)= 0.14094701D+01 + Iteration Nr. 12 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Norm of the A-vectors is 8.4050485D-08 conv= 1.00D-06. + RLE energy= -0.1940327325 + DE(Corr)= -0.19403273 E(CORR)= -1.0001287176 Delta= 7.70D-09 + NORM(A)= 0.14094701D+01 + CI/CC converged in 12 iterations to DelEn= 7.70D-09 Conv= 1.00D-08 ErrA1= 8.41D-08 Conv= 1.00D-06 + Dominant configurations: + *********************** + Spin Case I J A B Value + AA 1 3 0.168509D+00 + ABAB 1 1 2 2 -0.937397D+00 + ABAB 1 1 2 4 -0.146695D+00 + ABAB 1 1 4 2 -0.146695D+00 + Largest amplitude= 9.37D-01 + + Z-AMPLITUDE ITERATIONS + + + ====================================== + + EOM-CCSD + + ====================================== + + Processing Closed Shell Singlets + + ***************************************************** + Starting Irrep 1 + Dimension of the space: + Singles AA= 69, Singles BB= 69, Doubles AA= 0, + Doubles AB= 4761, Doubles BB= 0, Total= 4830 + EnOnly = T DoTwo = F, DoSame = F, DoRgt = T, DoLft = F, DoTrip = F, + MSek = 10, InMSek = 10, MConv = 10, MaxMI = 200, Conv = 1.00D-05 + + Right Eigenvector. + + Vector Nr. 1 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 2 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 3 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 4 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 5 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 6 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 7 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 8 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 9 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 10 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 10, NOld= 0, NNew= 10 + Right eigenvalues (eV) at iteration 1 + Root 1 = 10.609212469838 + Root 2 = 15.582255552606 + Root 3 = 17.389880020632 + Root 4 = 20.366230156711 + Root 5 = 21.029225776388 + Root 6 = 21.029225776388 + Root 7 = 21.189968412673 + Root 8 = 21.189968412673 + Root 9 = 22.769815393517 + Root 10 = 38.680393398208 + Right complex eigenvalues found among the MSek states: 4 + Norms of the Right Residuals + Root I= 1 Norm= 3.94D-01 Max= 7.12D-02 + Root I= 2 Norm= 4.76D-01 Max= 1.94D-01 + Root I= 3 Norm= 4.77D-01 Max= 1.32D-01 + Root I= 4 Norm= 3.57D-01 Max= 1.56D-01 + Root I= 5 Norm= 4.02D-01 Max= 1.50D-01 + Root I= 6 Norm= 4.02D-01 Max= 1.94D-01 + Root I= 7 Norm= 3.80D-01 Max= 1.48D-01 + Root I= 8 Norm= 3.80D-01 Max= 1.67D-01 + Root I= 9 Norm= 4.07D-01 Max= 1.58D-01 + Root I= 10 Norm= 5.92D-01 Max= 2.09D-01 + Root I= 11 Norm= 9.31D-01 Max= 8.39D-01 + Root I= 12 Norm= 9.31D-01 Max= 7.35D-01 + Root I= 13 Norm= 8.73D-01 Max= 7.86D-01 + Root I= 14 Norm= 8.73D-01 Max= 7.72D-01 + New vectors created: 14 + + Right Eigenvector. + + Vector Nr. 11 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 12 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 13 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 14 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 15 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 16 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 17 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 18 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 19 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 20 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 21 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 22 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 23 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 24 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 24, NOld= 10, NNew= 14 + Right eigenvalues (eV) at iteration 2 + Root 1 = 9.224863698695 + Root 2 = 12.032851991550 + Root 3 = 12.959538846690 + Root 4 = 13.345346833565 + Root 5 = 16.404629710802 + Root 6 = 16.449304609727 + Root 7 = 16.449304609727 + Root 8 = 16.620283663749 + Root 9 = 16.620283663749 + Root 10 = 18.320146483266 + Right complex eigenvalues found among the MSek states: 4 + Norms of the Right Residuals + Root I= 1 Norm= 1.25D-01 Max= 1.96D-02 + Root I= 2 Norm= 4.77D-01 Max= 1.31D-01 + Root I= 3 Norm= 1.18D-01 Max= 2.49D-02 + Root I= 4 Norm= 1.27D-01 Max= 8.42D-02 + Root I= 5 Norm= 1.64D-01 Max= 4.07D-02 + Root I= 6 Norm= 1.05D-01 Max= 3.58D-02 + Root I= 7 Norm= 1.05D-01 Max= 4.34D-02 + Root I= 8 Norm= 9.99D-02 Max= 4.62D-02 + Root I= 9 Norm= 9.99D-02 Max= 4.66D-02 + Root I= 10 Norm= 3.12D-01 Max= 1.16D-01 + Root I= 11 Norm= 6.66D-01 Max= 3.65D-01 + Root I= 12 Norm= 6.66D-01 Max= 3.70D-01 + Root I= 13 Norm= 6.40D-01 Max= 3.50D-01 + Root I= 14 Norm= 6.40D-01 Max= 3.47D-01 + New vectors created: 14 + + Right Eigenvector. + + Vector Nr. 25 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 26 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 27 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 28 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 29 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 30 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 31 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 32 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 33 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 34 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 35 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 36 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 37 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 38 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 38, NOld= 24, NNew= 14 + Right eigenvalues (eV) at iteration 3 + Root 1 = 9.172582365271 + Root 2 = 10.631328251983 + Root 3 = 12.928549732074 + Root 4 = 13.015309553766 + Root 5 = 16.076847273667 + Root 6 = 16.260862736118 + Root 7 = 16.260862736118 + Root 8 = 16.413488705304 + Root 9 = 16.413488705304 + Root 10 = 16.468729687525 + Right complex eigenvalues found among the MSek states: 4 + Norms of the Right Residuals + Root I= 1 Norm= 1.38D-02 Max= 3.04D-03 + Root I= 2 Norm= 3.50D-01 Max= 1.03D-01 + Root I= 3 Norm= 1.39D-02 Max= 2.79D-03 + Root I= 4 Norm= 7.93D-02 Max= 1.97D-02 + Root I= 5 Norm= 3.41D-02 Max= 6.22D-03 + Root I= 6 Norm= 2.14D-02 Max= 5.67D-03 + Root I= 7 Norm= 2.14D-02 Max= 5.91D-03 + Root I= 8 Norm= 2.50D-02 Max= 6.16D-03 + Root I= 9 Norm= 2.50D-02 Max= 5.77D-03 + Root I= 10 Norm= 1.26D-01 Max= 3.66D-02 + Root I= 11 Norm= 6.32D-01 Max= 3.48D-01 + Root I= 12 Norm= 6.32D-01 Max= 3.63D-01 + Root I= 13 Norm= 6.97D-01 Max= 3.71D-01 + Root I= 14 Norm= 6.97D-01 Max= 3.86D-01 + New vectors created: 14 + + Right Eigenvector. + + Vector Nr. 39 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 40 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 41 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 42 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 43 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 44 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 45 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 46 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 47 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 48 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 49 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 50 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 51 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 52 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 52, NOld= 38, NNew= 14 + Right eigenvalues (eV) at iteration 4 + Root 1 = 9.171777206949 + Root 2 = 9.280477523317 + Root 3 = 12.929400439813 + Root 4 = 12.965957500937 + Root 5 = 16.064820228817 + Root 6 = 16.238186649032 + Root 7 = 16.238186649032 + Root 8 = 16.308918715904 + Root 9 = 16.391609301587 + Root 10 = 16.391609301587 + Right complex eigenvalues found among the MSek states: 4 + Norms of the Right Residuals + Root I= 1 Norm= 1.76D-03 Max= 3.64D-04 + Root I= 2 Norm= 8.50D-02 Max= 1.50D-02 + Root I= 3 Norm= 1.60D-03 Max= 3.24D-04 + Root I= 4 Norm= 1.24D-02 Max= 2.40D-03 + Root I= 5 Norm= 7.57D-03 Max= 1.66D-03 + Root I= 6 Norm= 4.86D-03 Max= 9.64D-04 + Root I= 7 Norm= 4.86D-03 Max= 9.44D-04 + Root I= 8 Norm= 2.66D-02 Max= 5.03D-03 + Root I= 9 Norm= 5.04D-03 Max= 1.20D-03 + Root I= 10 Norm= 5.04D-03 Max= 1.18D-03 + Root I= 11 Norm= 6.21D-01 Max= 3.42D-01 + Root I= 12 Norm= 6.21D-01 Max= 3.47D-01 + Root I= 13 Norm= 6.24D-01 Max= 3.49D-01 + Root I= 14 Norm= 6.24D-01 Max= 3.47D-01 + New vectors created: 14 + + Right Eigenvector. + + Vector Nr. 53 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 54 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 55 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 56 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 57 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 58 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 59 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 60 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 61 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 62 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 63 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 64 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 65 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 66 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 66, NOld= 52, NNew= 14 + Right eigenvalues (eV) at iteration 5 + Root 1 = 9.171526269130 + Root 2 = 9.186104884553 + Root 3 = 12.929939390121 + Root 4 = 12.954312742668 + Root 5 = 16.058124457258 + Root 6 = 16.236254403314 + Root 7 = 16.236254403314 + Root 8 = 16.288667464740 + Root 9 = 16.389631363553 + Root 10 = 16.389631363553 + Norms of the Right Residuals + Root I= 1 Norm= 3.51D-04 Max= 6.27D-05 + Root I= 2 Norm= 1.12D-02 Max= 2.11D-03 + Root I= 3 Norm= 3.23D-04 Max= 5.34D-05 + Root I= 4 Norm= 2.19D-03 Max= 7.04D-04 + Root I= 5 Norm= 1.86D-03 Max= 3.90D-04 + Root I= 6 Norm= 8.11D-04 Max= 1.40D-04 + Root I= 7 Norm= 8.11D-04 Max= 1.41D-04 + Root I= 8 Norm= 8.23D-03 Max= 1.49D-03 + Root I= 9 Norm= 8.58D-04 Max= 1.43D-04 + Root I= 10 Norm= 8.58D-04 Max= 1.49D-04 + New vectors created: 10 + + Right Eigenvector. + + Vector Nr. 67 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 68 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 69 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 70 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 71 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 72 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 73 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 74 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 75 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 76 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 76, NOld= 66, NNew= 10 + Right eigenvalues (eV) at iteration 6 + Root 1 = 9.171496042677 + Root 2 = 9.184884506356 + Root 3 = 12.930085144286 + Root 4 = 12.953791430195 + Root 5 = 16.057652346822 + Root 6 = 16.236148102023 + Root 7 = 16.236148102023 + Root 8 = 16.281081866750 + Root 9 = 16.389549687670 + Root 10 = 16.389549687670 + Norms of the Right Residuals + Root I= 1 Norm= 3.59D-05 Max= 8.60D-06 + Root I= 2 Norm= 1.96D-03 Max= 4.68D-04 + Root I= 3 Norm= 3.91D-05 Max= 1.10D-05 + Root I= 4 Norm= 3.18D-04 Max= 9.39D-05 + Root I= 5 Norm= 2.72D-04 Max= 3.94D-05 + Root I= 6 Norm= 7.60D-05 Max= 1.16D-05 + Root I= 7 Norm= 7.48D-05 Max= 1.46D-05 + Root I= 8 Norm= 1.52D-03 Max= 3.10D-04 + Root I= 9 Norm= 8.98D-05 Max= 1.52D-05 + Root I= 10 Norm= 8.98D-05 Max= 1.46D-05 + New vectors created: 10 + + Right Eigenvector. + + Vector Nr. 77 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 78 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 79 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 80 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 81 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 82 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 83 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 84 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 85 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 86 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 86, NOld= 76, NNew= 10 + Right eigenvalues (eV) at iteration 7 + Root 1 = 9.171494473726 + Root 2 = 9.184794497698 + Root 3 = 12.930088485721 + Root 4 = 12.953754326553 + Root 5 = 16.057662085855 + Root 6 = 16.236153692805 + Root 7 = 16.236153692805 + Root 8 = 16.281053777800 + Root 9 = 16.389568973792 + Root 10 = 16.389568973792 + Norms of the Right Residuals + Root I= 1 Norm= 3.17D-06 Max= 6.35D-07 + Root I= 2 Norm= 1.58D-04 Max= 3.70D-05 + Root I= 3 Norm= 3.36D-06 Max= 9.07D-07 + Root I= 4 Norm= 4.10D-05 Max= 8.18D-06 + Root I= 5 Norm= 2.19D-05 Max= 4.10D-06 + Root I= 6 Norm= 1.36D-05 Max= 2.65D-06 + Root I= 7 Norm= 1.35D-05 Max= 2.79D-06 + Root I= 8 Norm= 1.57D-04 Max= 2.81D-05 + Root I= 9 Norm= 2.56D-05 Max= 4.81D-06 + Root I= 10 Norm= 2.37D-05 Max= 4.52D-06 + New vectors created: 9 + + Right Eigenvector. + + Vector Nr. 87 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 88 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 89 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 90 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 91 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 92 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 93 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 94 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 95 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 95, NOld= 86, NNew= 9 + Right eigenvalues (eV) at iteration 8 + Root 1 = 9.171494513171 + Root 2 = 9.184799226183 + Root 3 = 12.930088330685 + Root 4 = 12.953752308378 + Root 5 = 16.057659116090 + Root 6 = 16.236157349610 + Root 7 = 16.236157349610 + Root 8 = 16.281093983404 + Root 9 = 16.389572625540 + Root 10 = 16.389572625540 + Norms of the Right Residuals + Root I= 1 Norm= 1.39D-06 Max= 2.71D-07 + Root I= 2 Norm= 2.49D-05 Max= 3.75D-06 + Root I= 3 Norm= 3.84D-07 Max= 8.54D-08 + Root I= 4 Norm= 4.03D-06 Max= 8.12D-07 + Root I= 5 Norm= 2.15D-06 Max= 4.56D-07 + Root I= 6 Norm= 2.67D-06 Max= 5.25D-07 + Root I= 7 Norm= 2.33D-06 Max= 3.81D-07 + Root I= 8 Norm= 1.88D-05 Max= 3.13D-06 + Root I= 9 Norm= 3.87D-06 Max= 6.68D-07 + Root I= 10 Norm= 3.84D-06 Max= 7.95D-07 + New vectors created: 7 + + Right Eigenvector. + + Vector Nr. 96 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 97 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 98 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 99 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 100 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 101 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 102 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 102, NOld= 95, NNew= 7 + Right eigenvalues (eV) at iteration 9 + Root 1 = 9.171494514472 + Root 2 = 9.184801562831 + Root 3 = 12.930088315573 + Root 4 = 12.953752376728 + Root 5 = 16.057659157778 + Root 6 = 16.236157255264 + Root 7 = 16.236157256194 + Root 8 = 16.281095518759 + Root 9 = 16.389572344809 + Root 10 = 16.389572345639 + Norms of the Right Residuals + Root I= 1 Norm= 1.38D-06 Max= 2.69D-07 + Root I= 2 Norm= 4.55D-06 Max= 9.19D-07 + Root I= 3 Norm= 2.79D-07 Max= 3.48D-08 + Root I= 4 Norm= 4.07D-06 Max= 8.00D-07 + Root I= 5 Norm= 2.60D-07 Max= 3.42D-08 + Root I= 6 Norm= 4.44D-07 Max= 5.16D-08 + Root I= 7 Norm= 4.25D-07 Max= 4.95D-08 + Root I= 8 Norm= 2.42D-06 Max= 4.84D-07 + Root I= 9 Norm= 4.55D-07 Max= 7.50D-08 + Root I= 10 Norm= 4.76D-07 Max= 7.33D-08 + New vectors created: 4 + + Right Eigenvector. + + Vector Nr. 103 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 104 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 105 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 106 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 106, NOld= 102, NNew= 4 + Right eigenvalues (eV) at iteration 10 + Root 1 = 9.171494514472 + Root 2 = 9.184801562831 + Root 3 = 12.930088315573 + Root 4 = 12.953752376728 + Root 5 = 16.057659157778 + Root 6 = 16.236157272550 + Root 7 = 16.236157273773 + Root 8 = 16.281095518759 + Root 9 = 16.389572355690 + Root 10 = 16.389572356491 + Norms of the Right Residuals + Root I= 1 Norm= 1.38D-06 Max= 2.69D-07 + Root I= 2 Norm= 4.55D-06 Max= 9.19D-07 + Root I= 3 Norm= 2.79D-07 Max= 3.48D-08 + Root I= 4 Norm= 4.07D-06 Max= 8.00D-07 + Root I= 5 Norm= 2.60D-07 Max= 3.42D-08 + Root I= 6 Norm= 1.83D-07 Max= 3.48D-08 + Root I= 7 Norm= 1.60D-07 Max= 2.69D-08 + Root I= 8 Norm= 2.42D-06 Max= 4.84D-07 + Root I= 9 Norm= 2.04D-07 Max= 3.81D-08 + Root I= 10 Norm= 1.83D-07 Max= 2.13D-08 + New vectors created: 4 + + Right Eigenvector. + + Vector Nr. 107 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 108 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 109 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 110 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 110, NOld= 106, NNew= 4 + Right eigenvalues (eV) at iteration 11 + Root 1 = 9.171494514472 + Root 2 = 9.184801562831 + Root 3 = 12.930088315573 + Root 4 = 12.953752376728 + Root 5 = 16.057659157778 + Root 6 = 16.236157268753 + Root 7 = 16.236157269824 + Root 8 = 16.281095518759 + Root 9 = 16.389572345342 + Root 10 = 16.389572351238 + Norms of the Right Residuals + Root I= 1 Norm= 1.38D-06 Max= 2.69D-07 + Root I= 2 Norm= 4.55D-06 Max= 9.19D-07 + Root I= 3 Norm= 2.79D-07 Max= 3.48D-08 + Root I= 4 Norm= 4.07D-06 Max= 8.00D-07 + Root I= 5 Norm= 2.60D-07 Max= 3.42D-08 + Root I= 6 Norm= 1.55D-07 Max= 1.78D-08 + Root I= 7 Norm= 1.39D-07 Max= 2.84D-08 + Root I= 8 Norm= 2.42D-06 Max= 4.84D-07 + Root I= 9 Norm= 1.49D-07 Max= 1.98D-08 + Root I= 10 Norm= 1.66D-07 Max= 2.19D-08 + New vectors created: 3 + + Right Eigenvector. + + Vector Nr. 111 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 112 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 113 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 113, NOld= 110, NNew= 3 + Right eigenvalues (eV) at iteration 12 + Root 1 = 9.171494514472 + Root 2 = 9.184801562831 + Root 3 = 12.930088315573 + Root 4 = 12.953752376728 + Root 5 = 16.057659157778 + Root 6 = 16.236157269577 + Root 7 = 16.236157269577 + Root 8 = 16.281095518759 + Root 9 = 16.389572345368 + Root 10 = 16.389572348132 + Norms of the Right Residuals + Root I= 1 Norm= 1.38D-06 Max= 2.69D-07 + Root I= 2 Norm= 4.55D-06 Max= 9.19D-07 + Root I= 3 Norm= 2.79D-07 Max= 3.48D-08 + Root I= 4 Norm= 4.07D-06 Max= 8.00D-07 + Root I= 5 Norm= 2.60D-07 Max= 3.42D-08 + Root I= 6 Norm= 1.69D-07 Max= 2.18D-08 + Root I= 7 Norm= 1.64D-07 Max= 2.17D-08 + Root I= 8 Norm= 2.42D-06 Max= 4.84D-07 + Root I= 9 Norm= 1.57D-07 Max= 2.09D-08 + Root I= 10 Norm= 1.64D-07 Max= 1.52D-08 + New vectors created: 3 + + Right Eigenvector. + + Vector Nr. 114 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 115 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 116 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 116, NOld= 113, NNew= 3 + Right eigenvalues (eV) at iteration 13 + Root 1 = 9.171494514472 + Root 2 = 9.184801562831 + Root 3 = 12.930088315572 + Root 4 = 12.953752376728 + Root 5 = 16.057659157778 + Root 6 = 16.236157268500 + Root 7 = 16.236157269590 + Root 8 = 16.281095518759 + Root 9 = 16.389572345779 + Root 10 = 16.389572347489 + Norms of the Right Residuals + Root I= 1 Norm= 1.38D-06 Max= 2.69D-07 + Root I= 2 Norm= 4.55D-06 Max= 9.19D-07 + Root I= 3 Norm= 2.79D-07 Max= 3.48D-08 + Root I= 4 Norm= 4.07D-06 Max= 8.00D-07 + Root I= 5 Norm= 2.60D-07 Max= 3.42D-08 + Root I= 6 Norm= 1.52D-07 Max= 1.93D-08 + Root I= 7 Norm= 1.37D-07 Max= 2.90D-08 + Root I= 8 Norm= 2.42D-06 Max= 4.84D-07 + Root I= 9 Norm= 1.87D-07 Max= 2.54D-08 + Root I= 10 Norm= 1.90D-07 Max= 2.13D-08 + New vectors created: 3 + + Right Eigenvector. + + Vector Nr. 117 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 118 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 119 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 119, NOld= 116, NNew= 3 + Right eigenvalues (eV) at iteration 14 + Root 1 = 9.171494514472 + Root 2 = 9.184801562831 + Root 3 = 12.930088315573 + Root 4 = 12.953752376728 + Root 5 = 16.057659157778 + Root 6 = 16.236157268407 + Root 7 = 16.236157269641 + Root 8 = 16.281095518759 + Root 9 = 16.389572346936 + Root 10 = 16.389572347933 + Norms of the Right Residuals + Root I= 1 Norm= 1.38D-06 Max= 2.69D-07 + Root I= 2 Norm= 4.55D-06 Max= 9.19D-07 + Root I= 3 Norm= 2.79D-07 Max= 3.48D-08 + Root I= 4 Norm= 4.07D-06 Max= 8.00D-07 + Root I= 5 Norm= 2.60D-07 Max= 3.42D-08 + Root I= 6 Norm= 1.48D-07 Max= 1.87D-08 + Root I= 7 Norm= 1.25D-07 Max= 1.68D-08 + Root I= 8 Norm= 2.42D-06 Max= 4.84D-07 + Root I= 9 Norm= 2.08D-07 Max= 3.00D-08 + Root I= 10 Norm= 2.08D-07 Max= 2.93D-08 + New vectors created: 2 + + Right Eigenvector. + + Vector Nr. 120 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 121 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 121, NOld= 119, NNew= 2 + Right eigenvalues (eV) at iteration 15 + Root 1 = 9.171494514472 + Root 2 = 9.184801562831 + Root 3 = 12.930088315573 + Root 4 = 12.953752376728 + Root 5 = 16.057659157778 + Root 6 = 16.236157268415 + Root 7 = 16.236157269655 + Root 8 = 16.281095518759 + Root 9 = 16.389572346444 + Root 10 = 16.389572347825 + Norms of the Right Residuals + Root I= 1 Norm= 1.38D-06 Max= 2.69D-07 + Root I= 2 Norm= 4.55D-06 Max= 9.19D-07 + Root I= 3 Norm= 2.79D-07 Max= 3.48D-08 + Root I= 4 Norm= 4.07D-06 Max= 8.00D-07 + Root I= 5 Norm= 2.60D-07 Max= 3.42D-08 + Root I= 6 Norm= 1.48D-07 Max= 1.85D-08 + Root I= 7 Norm= 1.25D-07 Max= 1.68D-08 + Root I= 8 Norm= 2.42D-06 Max= 4.84D-07 + Root I= 9 Norm= 1.53D-07 Max= 2.59D-08 + Root I= 10 Norm= 1.65D-07 Max= 2.27D-08 + New vectors created: 0 + Final Eigenvalues for Irrep 1: + Root Hartree eV nm + 1 0.337046236292 9.171494514472 135.184279232095 + 2 0.337535261342 9.184801562831 134.988422660905 + 3 0.475172022925 12.930088315573 95.888121191467 + 4 0.476041661209 12.953752376728 95.712951688611 + 5 0.590108141508 16.057659157778 77.211869005167 + 6 0.596667826659 16.236157268415 76.363012190818 + 7 0.596667826704 16.236157269655 76.363012184987 + 8 0.598319277044 16.281095518759 76.152238895195 + 9 0.602305727282 16.389572346444 75.648213950438 + 10 0.602305727333 16.389572347825 75.648213944063 + + ============================================== + + EOM-CCSD transition properties + + ============================================== + + Excitation energies and oscillator strengths: + + ---------------------------------------------- + Excited State 1: Singlet-A 9.1715 eV 135.18 nm f=? + Right Eigenvector + Alpha Singles Amplitudes + I SymI A SymA Value + 1 1 2 1 0.636068 + Beta Singles Amplitudes + I SymI A SymA Value + 1 1 2 1 0.636068 + Alpha-Beta Doubles Amplitudes + I SymI J SymJ A SymA B SymB Value + 1 1 1 1 2 1 3 1 -0.286869 + 1 1 1 1 3 1 2 1 -0.286869 + + ---------------------------------------------- + Excited State 2: Singlet-A 9.1848 eV 134.99 nm f=? + Right Eigenvector + Alpha Singles Amplitudes + I SymI A SymA Value + 1 1 3 1 -0.225644 + Beta Singles Amplitudes + I SymI A SymA Value + 1 1 3 1 -0.225644 + Alpha-Beta Doubles Amplitudes + I SymI J SymJ A SymA B SymB Value + 1 1 1 1 2 1 2 1 0.937264 + + ---------------------------------------------- + Excited State 3: Singlet-A 12.9301 eV 95.89 nm f=? + Right Eigenvector + Alpha Singles Amplitudes + I SymI A SymA Value + 1 1 2 1 0.113230 + 1 1 4 1 -0.505443 + Beta Singles Amplitudes + I SymI A SymA Value + 1 1 2 1 0.113230 + 1 1 4 1 -0.505443 + Alpha-Beta Doubles Amplitudes + I SymI J SymJ A SymA B SymB Value + 1 1 1 1 2 1 3 1 0.457595 + 1 1 1 1 2 1 5 1 -0.101614 + 1 1 1 1 3 1 2 1 0.457595 + 1 1 1 1 5 1 2 1 -0.101614 + + ---------------------------------------------- + Excited State 4: Singlet-A 12.9538 eV 95.71 nm f=? + Right Eigenvector + Alpha Singles Amplitudes + I SymI A SymA Value + 1 1 3 1 -0.471554 + Beta Singles Amplitudes + I SymI A SymA Value + 1 1 3 1 -0.471554 + Alpha-Beta Doubles Amplitudes + I SymI J SymJ A SymA B SymB Value + 1 1 1 1 2 1 2 1 -0.280113 + 1 1 1 1 2 1 4 1 0.456744 + 1 1 1 1 4 1 2 1 0.456744 + 1 1 1 1 4 1 4 1 0.162037 + + ---------------------------------------------- + Excited State 5: Singlet-A 16.0577 eV 77.21 nm f=? + Right Eigenvector + Alpha Singles Amplitudes + I SymI A SymA Value + 1 1 2 1 -0.103219 + 1 1 4 1 -0.176040 + 1 1 10 1 0.402406 + Beta Singles Amplitudes + I SymI A SymA Value + 1 1 2 1 -0.103219 + 1 1 4 1 -0.176040 + 1 1 10 1 0.402406 + Alpha-Beta Doubles Amplitudes + I SymI J SymJ A SymA B SymB Value + 1 1 1 1 2 1 3 1 -0.220356 + 1 1 1 1 2 1 5 1 -0.489255 + 1 1 1 1 3 1 2 1 -0.220356 + 1 1 1 1 5 1 2 1 -0.489255 + + ---------------------------------------------- + Excited State 6: Singlet-A 16.2362 eV 76.36 nm f=? + Right Eigenvector + Alpha Singles Amplitudes + I SymI A SymA Value + 1 1 8 1 0.191332 + 1 1 9 1 -0.459556 + Beta Singles Amplitudes + I SymI A SymA Value + 1 1 8 1 0.191332 + 1 1 9 1 -0.459556 + Alpha-Beta Doubles Amplitudes + I SymI J SymJ A SymA B SymB Value + 1 1 1 1 2 1 6 1 0.252647 + 1 1 1 1 2 1 7 1 0.424978 + 1 1 1 1 6 1 2 1 0.252647 + 1 1 1 1 7 1 2 1 0.424978 + + ---------------------------------------------- + Excited State 7: Singlet-A 16.2362 eV 76.36 nm f=? + Right Eigenvector + Alpha Singles Amplitudes + I SymI A SymA Value + 1 1 8 1 -0.474272 + 1 1 9 1 -0.151214 + Beta Singles Amplitudes + I SymI A SymA Value + 1 1 8 1 -0.474272 + 1 1 9 1 -0.151214 + Alpha-Beta Doubles Amplitudes + I SymI J SymJ A SymA B SymB Value + 1 1 1 1 2 1 6 1 0.401744 + 1 1 1 1 2 1 7 1 -0.288164 + 1 1 1 1 6 1 2 1 0.401744 + 1 1 1 1 7 1 2 1 -0.288164 + + ---------------------------------------------- + Excited State 8: Singlet-A 16.2811 eV 76.15 nm f=? + Right Eigenvector + Alpha Singles Amplitudes + I SymI A SymA Value + 1 1 3 1 0.204288 + 1 1 5 1 0.496785 + Beta Singles Amplitudes + I SymI A SymA Value + 1 1 3 1 0.204288 + 1 1 5 1 0.496785 + Alpha-Beta Doubles Amplitudes + I SymI J SymJ A SymA B SymB Value + 1 1 1 1 2 1 2 1 0.171723 + 1 1 1 1 2 1 4 1 0.205598 + 1 1 1 1 2 1 10 1 -0.382722 + 1 1 1 1 4 1 2 1 0.205598 + 1 1 1 1 10 1 2 1 -0.382722 + + ---------------------------------------------- + Excited State 9: Singlet-A 16.3896 eV 75.65 nm f=? + Right Eigenvector + Alpha Singles Amplitudes + I SymI A SymA Value + 1 1 6 1 -0.498964 + 1 1 7 1 0.105604 + Beta Singles Amplitudes + I SymI A SymA Value + 1 1 6 1 -0.498964 + 1 1 7 1 0.105604 + Alpha-Beta Doubles Amplitudes + I SymI J SymJ A SymA B SymB Value + 1 1 1 1 2 1 8 1 0.361284 + 1 1 1 1 2 1 9 1 0.318348 + 1 1 1 1 8 1 2 1 0.361284 + 1 1 1 1 9 1 2 1 0.318348 + + ---------------------------------------------- + Excited State 10: Singlet-A 16.3896 eV 75.65 nm f=? + Right Eigenvector + Alpha Singles Amplitudes + I SymI A SymA Value + 1 1 6 1 -0.462765 + 1 1 7 1 -0.214398 + Beta Singles Amplitudes + I SymI A SymA Value + 1 1 6 1 -0.462765 + 1 1 7 1 -0.214398 + Alpha-Beta Doubles Amplitudes + I SymI J SymJ A SymA B SymB Value + 1 1 1 1 2 1 9 1 0.471343 + 1 1 1 1 9 1 2 1 0.471343 + Total Energy, E(EOM-CCSD) = -0.397822990274 + SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=2 NState= 10 LETran= 350. + Discarding MO integrals. + Leave Link 913 at Fri Dec 4 13:19:59 2020, MaxMem= 33554432 cpu: 7.7 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l108.exe) + Variable Step Value + -------- ---- ----------- + 1 62 6.803014 + Leave Link 108 at Fri Dec 4 13:19:59 2020, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe) + --------------------------------------------------------------------------------------------------- + Z-MATRIX (ANGSTROMS AND DEGREES) + CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J + --------------------------------------------------------------------------------------------------- + 1 1 H + 2 2 H 1 3.600000( 1) + --------------------------------------------------------------------------------------------------- + Z-Matrix orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 0.000000 0.000000 3.600000 + --------------------------------------------------------------------- + Symmetry turned off by external request. + Stoichiometry H2 + Framework group D*H[C*(H.H)] + Deg. of freedom 1 + Full point group D*H NOp 8 + Rotational constants (GHZ): 0.0000000 77.3850463 77.3850463 + Leave Link 202 at Fri Dec 4 13:19:59 2020, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) + Standard basis: CC-pVQZ (6D, 10F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + 70 basis functions, 74 primitive gaussians, 70 cartesian basis functions + 1 alpha electrons 1 beta electrons + nuclear repulsion energy 0.1469936691 Hartrees. + IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 + IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 + NAtoms= 2 NActive= 2 NUniq= 2 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 1 integral format. + Two-electron integral symmetry is turned off. + Leave Link 301 at Fri Dec 4 13:19:59 2020, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + NBasis= 70 RedAO= T EigKep= 1.79D-03 NBF= 70 + NBsUse= 70 1.00D-06 EigRej= -1.00D+00 NBFU= 70 + Leave Link 302 at Fri Dec 4 13:20:00 2020, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l308.exe) + Leave Link 308 at Fri Dec 4 13:20:00 2020, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Fri Dec 4 13:20:00 2020, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) + Initial guess from the checkpoint file: "./Gau-33080.chk" + B after Tr= 0.000000 0.000000 0.047243 + Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. + Guess basis will be translated and rotated to current coordinates. + JPrj=2 DoOrth=T DoCkMO=T. + Generating alternative initial guess. + ExpMin= 8.99D-02 ExpMax= 8.26D+01 ExpMxC= 8.26D+01 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 + Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Harris En=-0.937044832822214 + Leave Link 401 at Fri Dec 4 13:20:01 2020, MaxMem= 33554432 cpu: 0.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe) + Closed shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + Two-electron integral symmetry not used. + Keep R1 ints in memory in canonical form, NReq=5071218. + IVT= 34094 IEndB= 34094 NGot= 33554432 MDV= 30431484 + LenX= 30431484 LenY= 30426143 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 2485 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + + Cycle 1 Pass 1 IDiag 1: + E=-0.804122242737097 + DIIS: error= 1.39D-04 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin=-0.804122242737097 IErMin= 1 ErrMin= 1.39D-04 + ErrMax= 1.39D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.91D-07 BMatP= 2.91D-07 + IDIUse=3 WtCom= 9.99D-01 WtEn= 1.39D-03 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 1.183 Goal= None Shift= 0.000 + RMSDP=3.30D-05 MaxDP=6.19D-04 OVMax= 7.27D-04 + + Cycle 2 Pass 1 IDiag 1: + E=-0.804123113909019 Delta-E= -0.000000871172 Rises=F Damp=F + DIIS: error= 2.13D-05 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin=-0.804123113909019 IErMin= 2 ErrMin= 2.13D-05 + ErrMax= 2.13D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.06D-08 BMatP= 2.91D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.192D+00 0.119D+01 + Coeff: -0.192D+00 0.119D+01 + Gap= 0.164 Goal= None Shift= 0.000 + RMSDP=8.35D-06 MaxDP=1.66D-04 DE=-8.71D-07 OVMax= 1.83D-04 + + Cycle 3 Pass 1 IDiag 1: + E=-0.804123153279266 Delta-E= -0.000000039370 Rises=F Damp=F + DIIS: error= 2.35D-06 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin=-0.804123153279266 IErMin= 3 ErrMin= 2.35D-06 + ErrMax= 2.35D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.13D-11 BMatP= 1.06D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.251D-01-0.195D+00 0.117D+01 + Coeff: 0.251D-01-0.195D+00 0.117D+01 + Gap= 0.164 Goal= None Shift= 0.000 + RMSDP=7.27D-07 MaxDP=1.51D-05 DE=-3.94D-08 OVMax= 1.46D-05 + + Cycle 4 Pass 1 IDiag 1: + E=-0.804123153514336 Delta-E= -0.000000000235 Rises=F Damp=F + DIIS: error= 1.28D-07 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin=-0.804123153514336 IErMin= 4 ErrMin= 1.28D-07 + ErrMax= 1.28D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.40D-13 BMatP= 8.13D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.391D-02 0.318D-01-0.210D+00 0.118D+01 + Coeff: -0.391D-02 0.318D-01-0.210D+00 0.118D+01 + Gap= 0.164 Goal= None Shift= 0.000 + RMSDP=4.46D-08 MaxDP=7.23D-07 DE=-2.35D-10 OVMax= 8.29D-07 + + Cycle 5 Pass 1 IDiag 1: + E=-0.804123153515158 Delta-E= -0.000000000001 Rises=F Damp=F + DIIS: error= 1.15D-08 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin=-0.804123153515158 IErMin= 5 ErrMin= 1.15D-08 + ErrMax= 1.15D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.74D-15 BMatP= 2.40D-13 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.425D-03-0.346D-02 0.232D-01-0.187D+00 0.117D+01 + Coeff: 0.425D-03-0.346D-02 0.232D-01-0.187D+00 0.117D+01 + Gap= 0.164 Goal= None Shift= 0.000 + RMSDP=3.92D-09 MaxDP=5.67D-08 DE=-8.22D-13 OVMax= 8.05D-08 + + SCF Done: E(RHF) = -0.804123153515 A.U. after 5 cycles + NFock= 5 Conv=0.39D-08 -V/T= 2.1826 + KE= 6.799437282798D-01 PE=-1.961021405353D+00 EE= 3.299608545048D-01 + Leave Link 502 at Fri Dec 4 13:20:01 2020, MaxMem= 33554432 cpu: 0.3 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) + Range of M.O.s used for correlation: 1 70 + NBasis= 70 NAE= 1 NBE= 1 NFC= 0 NFV= 0 + NROrb= 70 NOA= 1 NOB= 1 NVA= 69 NVB= 69 + + **** Warning!!: The largest alpha MO coefficient is 0.12355674D+02 + + Leave Link 801 at Fri Dec 4 13:20:01 2020, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l914.exe) + RHF ground state + Change in basis so generating new CIS guesses. + MDV= 33554432 DFT=F DoStab=F Mixed=F DoRPA=F DoScal=F NonHer=F + Keep R1, R2, and R3 ints in memory in canonical form, NReq=11207707. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 2485 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Making orbital integer symmetry assigments: + 40 initial guesses have been made. + Convergence on wavefunction: 0.001000000000000 + Davidson Disk Diagonalization: ConvIn= 1.00D-03 SkipCon=T Conv= 1.00D-03. + Max sub-space: 200 roots to seek: 40 dimension of matrix: 138 + Iteration 1 Dimension 40 NMult 0 NNew 40 + CISAX will form 40 AO SS matrices at one time. + NMat= 40 NSing= 40 JSym2X= 0. + Excitation Energies [eV] at current iteration: + Root 1 : 5.188974079064440 + Root 2 : 10.641634430971000 + Root 3 : 11.950271533420050 + Root 4 : 15.393895898375780 + Root 5 : 15.943720761892730 + Root 6 : 15.943720761892830 + Root 7 : 16.057909958354780 + Root 8 : 16.057909958355030 + Root 9 : 17.437916383726120 + Root 10 : 33.213355330501040 + Root 11 : 33.257792328439360 + Root 12 : 49.216603489153170 + Root 13 : 50.484730150443860 + Root 14 : 50.484730150444850 + Root 15 : 50.847383741488000 + Root 16 : 50.847383741489580 + Root 17 : 52.816761652151310 + Root 18 : 56.297729558106550 + Root 19 : 56.297729558106590 + Root 20 : 56.304628902142030 + Root 21 : 56.304628902142360 + Root 22 : 56.321960781166140 + Root 23 : 56.321960781166280 + Root 24 : 56.324121096072560 + Root 25 : 56.324121096072660 + Root 26 : 56.345947187518140 + Root 27 : 56.516959870255660 + Root 28 : 82.835245137116330 + Root 29 : 83.226211474488520 + Root 30 : 118.212259876517800 + Root 31 : 119.468788388207800 + Root 32 : 119.468788388210400 + Root 33 : 119.849070993734300 + Root 34 : 119.849070993736600 + Root 35 : 122.021268084566800 + Root 36 : 162.487137326310000 + Root 37 : 162.487198110306500 + Root 38 : 162.487198110306800 + Root 39 : 162.487603640040000 + Root 40 : 162.487603640040400 + Iteration 2 Dimension 61 NMult 40 NNew 21 + CISAX will form 21 AO SS matrices at one time. + NMat= 21 NSing= 21 JSym2X= 0. + Root 1 has converged. + Root 2 has converged. + Root 3 has converged. + Root 4 has converged. + Root 5 not converged, maximum delta is 0.335745864410912 + Root 6 not converged, maximum delta is 0.335745864410912 + Root 7 not converged, maximum delta is 0.278410945100195 + Root 8 not converged, maximum delta is 0.278410945100195 + Root 9 has converged. + Root 10 has converged. + Excitation Energies [eV] at current iteration: + Root 1 : 5.188940776982534 Change is -0.000033302081906 + Root 2 : 10.641589342435180 Change is -0.000045088535812 + Root 3 : 11.950217065267070 Change is -0.000054468152976 + Root 4 : 15.393889264310660 Change is -0.000006634065120 + Root 5 : 15.943714754961730 Change is -0.000006006931009 + Root 6 : 15.943714754961760 Change is -0.000006006931073 + Root 7 : 16.057902474996980 Change is -0.000007483357803 + Root 8 : 16.057902474997200 Change is -0.000007483357831 + Root 9 : 17.437902093030450 Change is -0.000014290695672 + Root 10 : 33.213230920764620 Change is -0.000124409736422 + Root 11 : 33.257672671440960 Change is -0.000119656998400 + Root 12 : 49.216539720175280 Change is -0.000063768977884 + Root 13 : 50.484665522982200 Change is -0.000064627461661 + Root 14 : 50.484665522982970 Change is -0.000064627461884 + Root 15 : 50.847319457863140 Change is -0.000064283624855 + Root 16 : 50.847319457864730 Change is -0.000064283624849 + Root 17 : 52.816692269276230 Change is -0.000069382875082 + Root 18 : 56.297593154821410 Change is -0.000136403285174 + Root 19 : 56.297593154821540 Change is -0.000136403285005 + Root 20 : 56.304497473681140 Change is -0.000131428461221 + Root 21 : 56.304497473681170 Change is -0.000131428460859 + Root 22 : 56.321821951227070 Change is -0.000138829939066 + Root 23 : 56.321821951227120 Change is -0.000138829939163 + Root 24 : 56.323983201073790 Change is -0.000137894998763 + Root 25 : 56.323983201073950 Change is -0.000137894998702 + Root 26 : 56.345818301633400 Change is -0.000128885884734 + Root 27 : 56.516822360049510 Change is -0.000137510206150 + Root 28 : 82.834572724248740 Change is -0.000672412867582 + Root 29 : 83.225537347880400 Change is -0.000674126608125 + Root 30 : 118.211821486335400 Change is -0.000438390182393 + Root 31 : 119.468345266558900 Change is -0.000443121648906 + Root 32 : 119.468345266561400 Change is -0.000443121648978 + Root 33 : 119.848624687613400 Change is -0.000446306120929 + Root 34 : 119.848624687615700 Change is -0.000446306120905 + Root 35 : 122.020825796545300 Change is -0.000442288021458 + Root 36 : 162.487137043570400 Change is -0.000000282739643 + Root 37 : 162.487197770095400 Change is -0.000000340211110 + Root 38 : 162.487197770095500 Change is -0.000000340211303 + Root 39 : 162.487603373585400 Change is -0.000000266454502 + Root 40 : 162.487603373585500 Change is -0.000000266454864 + Convergence achieved on expansion vectors. + *********************************************************************** + Excited states from singles matrix: + *********************************************************************** + + 1PDM for each excited state written to RWF 633 + Ground to excited state transition densities written to RWF 633 + Ground to excited state transition electric dipole moments (Au): + state X Y Z Dip. S. Osc. + 1 0.0000 0.0000 4.7560 22.6195 2.8755 + 2 0.0000 0.0000 0.0000 0.0000 0.0000 + 3 0.0000 0.0000 0.3426 0.1174 0.0344 + 4 0.0000 0.0000 0.0000 0.0000 0.0000 + 5 1.2228 0.8697 0.0000 2.2517 0.8795 + 6 0.8697 -1.2228 0.0000 2.2517 0.8795 + 7 0.0000 0.0000 0.0000 0.0000 0.0000 + 8 0.0000 0.0000 0.0000 0.0000 0.0000 + 9 0.0000 0.0000 1.1530 1.3293 0.5679 + 10 0.0000 0.0000 -0.2148 0.0462 0.0376 + Ground to excited state transition velocity dipole moments (Au): + state X Y Z Dip. S. Osc. + 1 0.0000 0.0000 -0.0888 0.0079 0.0276 + 2 0.0000 0.0000 0.0000 0.0000 0.0000 + 3 0.0000 0.0000 0.1794 0.0322 0.0488 + 4 0.0000 0.0000 0.0000 0.0000 0.0000 + 5 -0.4708 -0.3348 0.0000 0.3337 0.3797 + 6 -0.3348 0.4708 0.0000 0.3337 0.3797 + 7 0.0000 0.0000 0.0000 0.0000 0.0000 + 8 0.0000 0.0000 0.0000 0.0000 0.0000 + 9 0.0000 0.0000 -0.4990 0.2490 0.2590 + 10 0.0000 0.0000 -0.0288 0.0008 0.0005 + Ground to excited state transition magnetic dipole moments (Au): + state X Y Z + 1 0.0000 0.0000 0.0000 + 2 0.0000 0.0000 0.0000 + 3 0.0000 0.0000 0.0000 + 4 0.0000 0.0000 0.0000 + 5 1.1389 -1.6013 0.0000 + 6 -1.6013 -1.1389 0.0000 + 7 0.0555 1.8813 0.0000 + 8 -1.8813 0.0555 0.0000 + 9 0.0000 0.0000 0.0000 + 10 0.0000 0.0000 0.0000 + Ground to excited state transition velocity quadrupole moments (Au): + state XX YY ZZ XY XZ YZ + 1 0.0000 0.0000 -0.6040 0.0000 0.0000 0.0000 + 2 -0.7098 -0.7098 0.2483 0.0000 0.0000 0.0000 + 3 0.0000 0.0000 1.2202 0.0000 0.0000 0.0000 + 4 0.2272 0.2272 3.8351 0.0000 0.0000 0.0000 + 5 0.0000 0.0000 0.0000 0.0000 -1.6013 -1.1389 + 6 0.0000 0.0000 0.0000 0.0000 -1.1389 1.6013 + 7 0.0000 0.0000 0.0000 0.0000 1.9998 -0.0590 + 8 0.0000 0.0000 0.0000 0.0000 0.0590 1.9998 + 9 0.0000 0.0000 -3.3947 0.0000 0.0000 0.0000 + 10 0.0000 0.0000 -0.1961 0.0000 0.0000 0.0000 + <0|del|b> * + <0|del|b> * + Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss) + state XX YY ZZ R(velocity) E-M Angle + 1 0.0000 0.0000 0.0000 0.0000 90.00 + 2 0.0000 0.0000 0.0000 0.0000 90.00 + 3 0.0000 0.0000 0.0000 0.0000 90.00 + 4 0.0000 0.0000 0.0000 0.0000 90.00 + 5 0.0000 0.0000 0.0000 0.0000 90.00 + 6 0.0000 0.0000 0.0000 0.0000 90.00 + 7 0.0000 0.0000 0.0000 0.0000 90.00 + 8 0.0000 0.0000 0.0000 0.0000 90.00 + 9 0.0000 0.0000 0.0000 0.0000 90.00 + 10 0.0000 0.0000 0.0000 0.0000 90.00 + 1/2[<0|r|b>* + (<0|rxdel|b>*)*] + Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss) + state XX YY ZZ R(length) + 1 0.0000 0.0000 0.0000 0.0000 + 2 0.0000 0.0000 0.0000 0.0000 + 3 0.0000 0.0000 0.0000 0.0000 + 4 0.0000 0.0000 0.0000 0.0000 + 5 -984.8257 984.8247 0.0000 -0.0003 + 6 984.8247 -984.8257 0.0000 -0.0003 + 7 0.0000 0.0000 0.0000 0.0000 + 8 0.0000 0.0000 0.0000 0.0000 + 9 0.0000 0.0000 0.0000 0.0000 + 10 0.0000 0.0000 0.0000 0.0000 + 1/2[<0|del|b>* + (<0|r|b>*)*] (Au) + state X Y Z Dip. S. Osc.(frdel) + 1 0.0000 0.0000 -0.4222 0.4222 0.2815 + 2 0.0000 0.0000 0.0000 0.0000 0.0000 + 3 0.0000 0.0000 0.0614 -0.0614 -0.0410 + 4 0.0000 0.0000 0.0000 0.0000 0.0000 + 5 -0.5757 -0.2912 0.0000 0.8669 0.5779 + 6 -0.2912 -0.5757 0.0000 0.8669 0.5779 + 7 0.0000 0.0000 0.0000 0.0000 0.0000 + 8 0.0000 0.0000 0.0000 0.0000 0.0000 + 9 0.0000 0.0000 -0.5753 0.5753 0.3836 + 10 0.0000 0.0000 0.0062 -0.0062 -0.0041 + + Excitation energies and oscillator strengths: + + Excited state symmetry could not be determined. + Excited State 1: Singlet-?Sym 5.1889 eV 238.94 nm f=2.8755 =0.000 + 1 -> 2 0.69252 + 1 -> 4 -0.13623 + + Excited state symmetry could not be determined. + Excited State 2: Singlet-?Sym 10.6416 eV 116.51 nm f=0.0000 =0.000 + 1 -> 3 0.70609 + + Excited state symmetry could not be determined. + Excited State 3: Singlet-?Sym 11.9502 eV 103.75 nm f=0.0344 =0.000 + 1 -> 2 0.13447 + 1 -> 4 0.69321 + + Excited state symmetry could not be determined. + Excited State 4: Singlet-?Sym 15.3939 eV 80.54 nm f=0.0000 =0.000 + 1 -> 5 0.70609 + + Excited state symmetry could not be determined. + Excited State 5: Singlet-?Sym 15.9437 eV 77.76 nm f=0.8795 =0.000 + 1 -> 6 0.53902 + 1 -> 7 0.45762 + + Excited state symmetry could not be determined. + Excited State 6: Singlet-?Sym 15.9437 eV 77.76 nm f=0.8795 =0.000 + 1 -> 6 -0.45762 + 1 -> 7 0.53902 + + Excited state symmetry could not be determined. + Excited State 7: Singlet-?Sym 16.0579 eV 77.21 nm f=0.0000 =0.000 + 1 -> 8 0.68089 + 1 -> 9 0.19066 + + Excited state symmetry could not be determined. + Excited State 8: Singlet-?Sym 16.0579 eV 77.21 nm f=0.0000 =0.000 + 1 -> 8 -0.19066 + 1 -> 9 0.68089 + + Excited state symmetry could not be determined. + Excited State 9: Singlet-?Sym 17.4379 eV 71.10 nm f=0.5679 =0.000 + 1 -> 10 0.70517 + + Excited state symmetry could not be determined. + Excited State 10: Singlet-?Sym 33.2132 eV 37.33 nm f=0.0376 =0.000 + 1 -> 11 0.70634 + This state for optimization and/or second-order correction. + Total Energy, E(CIS) = 0.416440677088 + Copying the excited state density for this state as the 1-particle RhoCI density. + SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 10 LETran= 190. + Leave Link 914 at Fri Dec 4 13:20:03 2020, MaxMem= 33554432 cpu: 0.6 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) + Windowed orbitals will be sorted by symmetry type. + Range of M.O.s used for correlation: 1 70 + NBasis= 70 NAE= 1 NBE= 1 NFC= 0 NFV= 0 + NROrb= 70 NOA= 1 NOB= 1 NVA= 69 NVB= 69 + + **** Warning!!: The largest alpha MO coefficient is 0.12355674D+02 + + Leave Link 801 at Fri Dec 4 13:20:03 2020, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe) + Closed-shell transformation, MDV= 33554432 ITran=4 ISComp=1. + Semi-Direct transformation. + ModeAB= 4 MOrb= 1 LenV= 33277163 + LASXX= 166635 LTotXX= 166635 LenRXX= 340516 + LTotAB= 173881 MaxLAS= 164710 LenRXY= 0 + NonZer= 507151 LenScr= 1441792 LnRSAI= 164710 + LnScr1= 720896 LExtra= 0 Total= 2667914 + MaxDsk= -1 SrtSym= T ITran= 4 + DoSDTr: NPSUse= 1 + JobTyp=0 Pass 1: I= 1 to 1. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Complete sort for second half transformation. + Second half transformation complete. + Spin components of T(2) and E(2): + alpha-alpha T2 = 0.0000000000D+00 E2= 0.0000000000D+00 + alpha-beta T2 = 0.3416056887D+00 E2= -0.1314249506D+00 + beta-beta T2 = 0.0000000000D+00 E2= 0.0000000000D+00 + ANorm= 0.1158277035D+01 + E2 = -0.1314249506D+00 EUMP2 = -0.93554810407214D+00 + Leave Link 804 at Fri Dec 4 13:20:03 2020, MaxMem= 33554432 cpu: 0.3 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe) + CIDS: MDV= 33554432. + IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0 + Using DD3R+UMP44R for 1st iteration, S=T. + Using DD4RQ for 2nd and later iterations. + Keep R2 and R3 ints in memory in canonical form, NReq=8119048. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 2485 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Coupled Cluster theory with single and double substitutions + =========================================================== + Iterations= 50 Convergence= 0.100D-07 + Iteration Nr. 1 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + MP4(R+Q)= 0.44895511D-01 + Maximum subspace dimension= 5 + Norm of the A-vectors is 2.6711287D-01 conv= 1.00D-06. + RLE energy= -0.1770003761 + E3= -0.79442555D-01 EUMP3= -0.10149906595D+01 + E4(DQ)= -0.32813539D-01 UMP4(DQ)= -0.10478041986D+01 + E4(SDQ)= -0.48640047D-01 UMP4(SDQ)= -0.10636307068D+01 + VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: + DE(Corr)= -0.16527038 E(Corr)= -0.96939353493 + NORM(A)= 0.13584972D+01 + Iteration Nr. 2 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Norm of the A-vectors is 1.0365740D-01 conv= 1.00D-06. + RLE energy= -0.2140988069 + DE(Corr)= -0.20066104 E(CORR)= -1.0047841956 Delta=-3.54D-02 + NORM(A)= 0.14874922D+01 + Iteration Nr. 3 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Norm of the A-vectors is 1.2173226D-01 conv= 1.00D-06. + RLE energy= -0.1790995156 + DE(Corr)= -0.19135735 E(CORR)= -0.99548050510 Delta= 9.30D-03 + NORM(A)= 0.13480842D+01 + Iteration Nr. 4 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Norm of the A-vectors is 9.2807283D-02 conv= 1.00D-06. + RLE energy= -0.2011122651 + DE(Corr)= -0.19678732 E(CORR)= -1.0009104707 Delta=-5.43D-03 + NORM(A)= 0.14343766D+01 + Iteration Nr. 5 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Norm of the A-vectors is 3.0793371D-02 conv= 1.00D-06. + RLE energy= -0.1952578843 + DE(Corr)= -0.19552182 E(CORR)= -0.99964497189 Delta= 1.27D-03 + NORM(A)= 0.14101286D+01 + Iteration Nr. 6 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Norm of the A-vectors is 4.1395165D-03 conv= 1.00D-06. + RLE energy= -0.1959705274 + DE(Corr)= -0.19599838 E(CORR)= -1.0001215352 Delta=-4.77D-04 + NORM(A)= 0.14130753D+01 + Iteration Nr. 7 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Norm of the A-vectors is 3.1598122D-05 conv= 1.00D-06. + RLE energy= -0.1959577242 + DE(Corr)= -0.19597094 E(CORR)= -1.0000940905 Delta= 2.74D-05 + NORM(A)= 0.14130289D+01 + Iteration Nr. 8 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Norm of the A-vectors is 9.4381887D-05 conv= 1.00D-06. + RLE energy= -0.1959760895 + DE(Corr)= -0.19597546 E(CORR)= -1.0000986162 Delta=-4.53D-06 + NORM(A)= 0.14131016D+01 + Iteration Nr. 9 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Norm of the A-vectors is 1.5306116D-05 conv= 1.00D-06. + RLE energy= -0.1959729452 + DE(Corr)= -0.19597305 E(CORR)= -1.0000962058 Delta= 2.41D-06 + NORM(A)= 0.14130895D+01 + Iteration Nr. 10 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Norm of the A-vectors is 3.4859628D-06 conv= 1.00D-06. + RLE energy= -0.1959734461 + DE(Corr)= -0.19597357 E(CORR)= -1.0000967225 Delta=-5.17D-07 + NORM(A)= 0.14130916D+01 + Iteration Nr. 11 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Norm of the A-vectors is 6.3977163D-07 conv= 1.00D-06. + RLE energy= -0.1959735061 + DE(Corr)= -0.19597352 E(CORR)= -1.0000966726 Delta= 4.99D-08 + NORM(A)= 0.14130918D+01 + Iteration Nr. 12 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Norm of the A-vectors is 1.4032286D-07 conv= 1.00D-06. + RLE energy= -0.1959735083 + DE(Corr)= -0.19597351 E(CORR)= -1.0000966639 Delta= 8.75D-09 + NORM(A)= 0.14130918D+01 + CI/CC converged in 12 iterations to DelEn= 8.75D-09 Conv= 1.00D-08 ErrA1= 1.40D-07 Conv= 1.00D-06 + Dominant configurations: + *********************** + Spin Case I J A B Value + AA 1 3 0.169158D+00 + ABAB 1 1 2 2 -0.942586D+00 + ABAB 1 1 2 4 -0.146702D+00 + ABAB 1 1 4 2 -0.146702D+00 + Largest amplitude= 9.43D-01 + + Z-AMPLITUDE ITERATIONS + + + ====================================== + + EOM-CCSD + + ====================================== + + Processing Closed Shell Singlets + + ***************************************************** + Starting Irrep 1 + Dimension of the space: + Singles AA= 69, Singles BB= 69, Doubles AA= 0, + Doubles AB= 4761, Doubles BB= 0, Total= 4830 + EnOnly = T DoTwo = F, DoSame = F, DoRgt = T, DoLft = F, DoTrip = F, + MSek = 10, InMSek = 10, MConv = 10, MaxMI = 200, Conv = 1.00D-05 + + Right Eigenvector. + + Vector Nr. 1 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 2 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 3 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 4 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 5 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 6 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 7 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 8 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 9 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 10 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 10, NOld= 0, NNew= 10 + Right eigenvalues (eV) at iteration 1 + Root 1 = 10.648095600703 + Root 2 = 15.581796538182 + Root 3 = 17.442673136744 + Root 4 = 20.499099703968 + Root 5 = 21.080949608929 + Root 6 = 21.080949608929 + Root 7 = 21.210910277802 + Root 8 = 21.210910277802 + Root 9 = 22.653067776645 + Root 10 = 38.699630489867 + Right complex eigenvalues found among the MSek states: 4 + Norms of the Right Residuals + Root I= 1 Norm= 3.91D-01 Max= 7.07D-02 + Root I= 2 Norm= 4.76D-01 Max= 1.93D-01 + Root I= 3 Norm= 4.79D-01 Max= 1.33D-01 + Root I= 4 Norm= 3.60D-01 Max= 1.58D-01 + Root I= 5 Norm= 3.75D-01 Max= 1.52D-01 + Root I= 6 Norm= 3.75D-01 Max= 1.69D-01 + Root I= 7 Norm= 3.77D-01 Max= 1.30D-01 + Root I= 8 Norm= 3.77D-01 Max= 1.31D-01 + Root I= 9 Norm= 4.08D-01 Max= 1.59D-01 + Root I= 10 Norm= 5.93D-01 Max= 2.10D-01 + Root I= 11 Norm= 8.68D-01 Max= 6.73D-01 + Root I= 12 Norm= 8.68D-01 Max= 7.39D-01 + Root I= 13 Norm= 8.66D-01 Max= 5.79D-01 + Root I= 14 Norm= 8.66D-01 Max= 5.79D-01 + New vectors created: 14 + + Right Eigenvector. + + Vector Nr. 11 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 12 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 13 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 14 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 15 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 16 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 17 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 18 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 19 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 20 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 21 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 22 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 23 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 24 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 24, NOld= 10, NNew= 14 + Right eigenvalues (eV) at iteration 2 + Root 1 = 9.280853797607 + Root 2 = 11.808402528217 + Root 3 = 12.938559377410 + Root 4 = 13.322568733855 + Root 5 = 16.384123634271 + Root 6 = 16.450110697542 + Root 7 = 16.450110697542 + Root 8 = 16.615891727378 + Root 9 = 16.615891727378 + Root 10 = 18.631448133268 + Right complex eigenvalues found among the MSek states: 4 + Norms of the Right Residuals + Root I= 1 Norm= 1.23D-01 Max= 1.92D-02 + Root I= 2 Norm= 4.90D-01 Max= 1.32D-01 + Root I= 3 Norm= 1.14D-01 Max= 2.68D-02 + Root I= 4 Norm= 1.26D-01 Max= 8.18D-02 + Root I= 5 Norm= 1.61D-01 Max= 4.16D-02 + Root I= 6 Norm= 1.15D-01 Max= 3.81D-02 + Root I= 7 Norm= 1.15D-01 Max= 5.16D-02 + Root I= 8 Norm= 1.02D-01 Max= 4.31D-02 + Root I= 9 Norm= 1.02D-01 Max= 3.64D-02 + Root I= 10 Norm= 3.09D-01 Max= 1.23D-01 + Root I= 11 Norm= 7.28D-01 Max= 3.94D-01 + Root I= 12 Norm= 7.28D-01 Max= 4.03D-01 + Root I= 13 Norm= 6.50D-01 Max= 3.89D-01 + Root I= 14 Norm= 6.50D-01 Max= 3.65D-01 + New vectors created: 14 + + Right Eigenvector. + + Vector Nr. 25 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 26 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 27 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 28 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 29 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 30 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 31 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 32 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 33 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 34 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 35 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 36 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 37 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 38 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 38, NOld= 24, NNew= 14 + Right eigenvalues (eV) at iteration 3 + Root 1 = 9.227748874651 + Root 2 = 10.799371798125 + Root 3 = 12.914249652900 + Root 4 = 12.995029516834 + Root 5 = 16.073204000091 + Root 6 = 16.263359164433 + Root 7 = 16.263359164433 + Root 8 = 16.410871225549 + Root 9 = 16.410871225549 + Root 10 = 16.498046562534 + Right complex eigenvalues found among the MSek states: 4 + Norms of the Right Residuals + Root I= 1 Norm= 1.35D-02 Max= 2.91D-03 + Root I= 2 Norm= 3.64D-01 Max= 1.13D-01 + Root I= 3 Norm= 1.36D-02 Max= 2.61D-03 + Root I= 4 Norm= 8.86D-02 Max= 2.28D-02 + Root I= 5 Norm= 3.38D-02 Max= 6.26D-03 + Root I= 6 Norm= 2.08D-02 Max= 5.57D-03 + Root I= 7 Norm= 2.08D-02 Max= 5.75D-03 + Root I= 8 Norm= 2.21D-02 Max= 5.55D-03 + Root I= 9 Norm= 2.21D-02 Max= 5.49D-03 + Root I= 10 Norm= 1.36D-01 Max= 4.06D-02 + Root I= 11 Norm= 6.22D-01 Max= 3.43D-01 + Root I= 12 Norm= 6.22D-01 Max= 3.55D-01 + Root I= 13 Norm= 6.25D-01 Max= 3.38D-01 + Root I= 14 Norm= 6.25D-01 Max= 3.28D-01 + New vectors created: 14 + + Right Eigenvector. + + Vector Nr. 39 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 40 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 41 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 42 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 43 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 44 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 45 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 46 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 47 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 48 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 49 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 50 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 51 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 52 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 52, NOld= 38, NNew= 14 + Right eigenvalues (eV) at iteration 4 + Root 1 = 9.226802323822 + Root 2 = 9.340767500525 + Root 3 = 12.915629861554 + Root 4 = 12.947190472116 + Root 5 = 16.060705616846 + Root 6 = 16.240305745107 + Root 7 = 16.240305745107 + Root 8 = 16.308965620807 + Root 9 = 16.388625448362 + Root 10 = 16.388625448362 + Right complex eigenvalues found among the MSek states: 4 + Norms of the Right Residuals + Root I= 1 Norm= 1.73D-03 Max= 3.55D-04 + Root I= 2 Norm= 9.01D-02 Max= 1.66D-02 + Root I= 3 Norm= 1.65D-03 Max= 2.76D-04 + Root I= 4 Norm= 1.26D-02 Max= 2.38D-03 + Root I= 5 Norm= 7.80D-03 Max= 1.68D-03 + Root I= 6 Norm= 4.79D-03 Max= 1.08D-03 + Root I= 7 Norm= 4.79D-03 Max= 1.08D-03 + Root I= 8 Norm= 2.90D-02 Max= 5.78D-03 + Root I= 9 Norm= 4.97D-03 Max= 1.20D-03 + Root I= 10 Norm= 4.97D-03 Max= 1.20D-03 + Root I= 11 Norm= 6.17D-01 Max= 3.54D-01 + Root I= 12 Norm= 6.17D-01 Max= 3.52D-01 + Root I= 13 Norm= 6.23D-01 Max= 3.65D-01 + Root I= 14 Norm= 6.23D-01 Max= 3.64D-01 + New vectors created: 14 + + Right Eigenvector. + + Vector Nr. 53 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 54 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 55 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 56 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 57 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 58 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 59 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 60 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 61 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 62 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 63 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 64 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 65 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 66 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 66, NOld= 52, NNew= 14 + Right eigenvalues (eV) at iteration 5 + Root 1 = 9.226569094469 + Root 2 = 9.238810069988 + Root 3 = 12.916264800425 + Root 4 = 12.935788979591 + Root 5 = 16.053814562590 + Root 6 = 16.238379180339 + Root 7 = 16.238379180339 + Root 8 = 16.287779677188 + Root 9 = 16.386677008848 + Root 10 = 16.386677008848 + Right complex eigenvalues found among the MSek states: 4 + Norms of the Right Residuals + Root I= 1 Norm= 3.14D-04 Max= 6.37D-05 + Root I= 2 Norm= 1.16D-02 Max= 2.26D-03 + Root I= 3 Norm= 2.96D-04 Max= 4.64D-05 + Root I= 4 Norm= 2.18D-03 Max= 6.92D-04 + Root I= 5 Norm= 1.75D-03 Max= 4.12D-04 + Root I= 6 Norm= 8.30D-04 Max= 1.38D-04 + Root I= 7 Norm= 8.30D-04 Max= 1.31D-04 + Root I= 8 Norm= 8.73D-03 Max= 1.70D-03 + Root I= 9 Norm= 8.56D-04 Max= 1.46D-04 + Root I= 10 Norm= 8.56D-04 Max= 1.57D-04 + Root I= 11 Norm= 6.42D-01 Max= 2.78D-01 + Root I= 12 Norm= 6.42D-01 Max= 3.36D-01 + Root I= 13 Norm= 6.43D-01 Max= 2.87D-01 + Root I= 14 Norm= 6.43D-01 Max= 3.33D-01 + New vectors created: 14 + + Right Eigenvector. + + Vector Nr. 67 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 68 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 69 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 70 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 71 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 72 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 73 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 74 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 75 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 76 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 77 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 78 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 79 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 80 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 80, NOld= 66, NNew= 14 + Right eigenvalues (eV) at iteration 6 + Root 1 = 9.226545302656 + Root 2 = 9.237827419296 + Root 3 = 12.916400507919 + Root 4 = 12.935280892539 + Root 5 = 16.053429563744 + Root 6 = 16.238266238264 + Root 7 = 16.238266238264 + Root 8 = 16.279337781821 + Root 9 = 16.386587154278 + Root 10 = 16.386587154278 + Right complex eigenvalues found among the MSek states: 2 + Norms of the Right Residuals + Root I= 1 Norm= 3.32D-05 Max= 7.45D-06 + Root I= 2 Norm= 1.46D-03 Max= 2.85D-04 + Root I= 3 Norm= 3.81D-05 Max= 9.89D-06 + Root I= 4 Norm= 3.15D-04 Max= 8.92D-05 + Root I= 5 Norm= 2.62D-04 Max= 3.73D-05 + Root I= 6 Norm= 6.81D-05 Max= 1.43D-05 + Root I= 7 Norm= 6.81D-05 Max= 1.50D-05 + Root I= 8 Norm= 1.69D-03 Max= 3.70D-04 + Root I= 9 Norm= 7.54D-05 Max= 1.61D-05 + Root I= 10 Norm= 7.54D-05 Max= 1.48D-05 + Root I= 11 Norm= 6.21D-01 Max= 3.57D-01 + Root I= 12 Norm= 6.21D-01 Max= 3.52D-01 + New vectors created: 12 + + Right Eigenvector. + + Vector Nr. 81 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 82 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 83 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 84 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 85 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 86 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 87 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 88 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 89 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 90 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 91 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 92 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 92, NOld= 80, NNew= 12 + Right eigenvalues (eV) at iteration 7 + Root 1 = 9.226544139727 + Root 2 = 9.237813341528 + Root 3 = 12.916402469442 + Root 4 = 12.935249120486 + Root 5 = 16.053435427516 + Root 6 = 16.238273188731 + Root 7 = 16.238273188731 + Root 8 = 16.279235769746 + Root 9 = 16.386607008012 + Root 10 = 16.386607008012 + Right complex eigenvalues found among the MSek states: 2 + Norms of the Right Residuals + Root I= 1 Norm= 2.91D-06 Max= 6.06D-07 + Root I= 2 Norm= 1.44D-04 Max= 3.08D-05 + Root I= 3 Norm= 3.46D-06 Max= 9.61D-07 + Root I= 4 Norm= 3.95D-05 Max= 7.15D-06 + Root I= 5 Norm= 2.11D-05 Max= 3.62D-06 + Root I= 6 Norm= 7.74D-06 Max= 1.16D-06 + Root I= 7 Norm= 7.75D-06 Max= 1.17D-06 + Root I= 8 Norm= 1.74D-04 Max= 3.23D-05 + Root I= 9 Norm= 1.74D-05 Max= 3.12D-06 + Root I= 10 Norm= 1.75D-05 Max= 3.43D-06 + Root I= 11 Norm= 6.43D-01 Max= 3.29D-01 + Root I= 12 Norm= 6.45D-01 Max= 3.68D-01 + New vectors created: 10 + + Right Eigenvector. + + Vector Nr. 93 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 94 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 95 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 96 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 97 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 98 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 99 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 100 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 101 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 102 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 102, NOld= 92, NNew= 10 + Right eigenvalues (eV) at iteration 8 + Root 1 = 9.226544142697 + Root 2 = 9.237822500824 + Root 3 = 12.916402488317 + Root 4 = 12.935248048051 + Root 5 = 16.053431792923 + Root 6 = 16.238274901532 + Root 7 = 16.238274901532 + Root 8 = 16.279280105897 + Root 9 = 16.386609292969 + Root 10 = 16.386609292969 + Norms of the Right Residuals + Root I= 1 Norm= 1.62D-06 Max= 3.51D-07 + Root I= 2 Norm= 2.41D-05 Max= 3.81D-06 + Root I= 3 Norm= 2.30D-06 Max= 5.05D-07 + Root I= 4 Norm= 3.75D-06 Max= 7.57D-07 + Root I= 5 Norm= 2.03D-06 Max= 4.57D-07 + Root I= 6 Norm= 1.06D-06 Max= 2.20D-07 + Root I= 7 Norm= 1.10D-06 Max= 2.51D-07 + Root I= 8 Norm= 2.08D-05 Max= 2.92D-06 + Root I= 9 Norm= 3.47D-06 Max= 6.56D-07 + Root I= 10 Norm= 3.74D-06 Max= 5.60D-07 + New vectors created: 7 + + Right Eigenvector. + + Vector Nr. 103 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 104 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 105 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 106 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 107 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 108 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 109 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 109, NOld= 102, NNew= 7 + Right eigenvalues (eV) at iteration 9 + Root 1 = 9.226544153457 + Root 2 = 9.237825177331 + Root 3 = 12.916402458182 + Root 4 = 12.935248216740 + Root 5 = 16.053431778247 + Root 6 = 16.238274599542 + Root 7 = 16.238274601078 + Root 8 = 16.279281256041 + Root 9 = 16.386609243289 + Root 10 = 16.386609244274 + Norms of the Right Residuals + Root I= 1 Norm= 1.59D-06 Max= 3.20D-07 + Root I= 2 Norm= 3.35D-06 Max= 9.06D-07 + Root I= 3 Norm= 2.29D-06 Max= 4.60D-07 + Root I= 4 Norm= 3.52D-06 Max= 6.95D-07 + Root I= 5 Norm= 2.58D-07 Max= 2.91D-08 + Root I= 6 Norm= 2.39D-07 Max= 2.87D-08 + Root I= 7 Norm= 2.76D-07 Max= 4.24D-08 + Root I= 8 Norm= 2.41D-06 Max= 4.35D-07 + Root I= 9 Norm= 4.83D-07 Max= 7.29D-08 + Root I= 10 Norm= 4.60D-07 Max= 8.69D-08 + New vectors created: 4 + + Right Eigenvector. + + Vector Nr. 110 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 111 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 112 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 113 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 113, NOld= 109, NNew= 4 + Right eigenvalues (eV) at iteration 10 + Root 1 = 9.226544153457 + Root 2 = 9.237825177331 + Root 3 = 12.916402458182 + Root 4 = 12.935248216740 + Root 5 = 16.053431778247 + Root 6 = 16.238274610621 + Root 7 = 16.238274612010 + Root 8 = 16.279281256041 + Root 9 = 16.386609256269 + Root 10 = 16.386609257522 + Norms of the Right Residuals + Root I= 1 Norm= 1.59D-06 Max= 3.20D-07 + Root I= 2 Norm= 3.35D-06 Max= 9.06D-07 + Root I= 3 Norm= 2.29D-06 Max= 4.60D-07 + Root I= 4 Norm= 3.52D-06 Max= 6.95D-07 + Root I= 5 Norm= 2.58D-07 Max= 2.91D-08 + Root I= 6 Norm= 2.02D-07 Max= 2.67D-08 + Root I= 7 Norm= 1.71D-07 Max= 2.16D-08 + Root I= 8 Norm= 2.41D-06 Max= 4.35D-07 + Root I= 9 Norm= 2.13D-07 Max= 2.93D-08 + Root I= 10 Norm= 1.54D-07 Max= 1.74D-08 + New vectors created: 4 + + Right Eigenvector. + + Vector Nr. 114 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 115 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 116 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 117 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 117, NOld= 113, NNew= 4 + Right eigenvalues (eV) at iteration 11 + Root 1 = 9.226544153457 + Root 2 = 9.237825177331 + Root 3 = 12.916402458182 + Root 4 = 12.935248216740 + Root 5 = 16.053431778247 + Root 6 = 16.238274610380 + Root 7 = 16.238274610673 + Root 8 = 16.279281256041 + Root 9 = 16.386609247519 + Root 10 = 16.386609247519 + Norms of the Right Residuals + Root I= 1 Norm= 1.59D-06 Max= 3.20D-07 + Root I= 2 Norm= 3.35D-06 Max= 9.06D-07 + Root I= 3 Norm= 2.29D-06 Max= 4.60D-07 + Root I= 4 Norm= 3.52D-06 Max= 6.95D-07 + Root I= 5 Norm= 2.58D-07 Max= 2.91D-08 + Root I= 6 Norm= 2.86D-07 Max= 4.62D-08 + Root I= 7 Norm= 2.79D-07 Max= 4.54D-08 + Root I= 8 Norm= 2.41D-06 Max= 4.35D-07 + Root I= 9 Norm= 1.79D-07 Max= 2.20D-08 + Root I= 10 Norm= 1.60D-07 Max= 2.38D-08 + New vectors created: 3 + + Right Eigenvector. + + Vector Nr. 118 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 119 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 120 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 120, NOld= 117, NNew= 3 + Right eigenvalues (eV) at iteration 12 + Root 1 = 9.226544153457 + Root 2 = 9.237825177331 + Root 3 = 12.916402458182 + Root 4 = 12.935248216740 + Root 5 = 16.053431778247 + Root 6 = 16.238274609298 + Root 7 = 16.238274610701 + Root 8 = 16.279281256041 + Root 9 = 16.386609247430 + Root 10 = 16.386609248871 + Norms of the Right Residuals + Root I= 1 Norm= 1.59D-06 Max= 3.20D-07 + Root I= 2 Norm= 3.35D-06 Max= 9.06D-07 + Root I= 3 Norm= 2.29D-06 Max= 4.60D-07 + Root I= 4 Norm= 3.52D-06 Max= 6.95D-07 + Root I= 5 Norm= 2.58D-07 Max= 2.91D-08 + Root I= 6 Norm= 1.33D-07 Max= 1.85D-08 + Root I= 7 Norm= 1.69D-07 Max= 2.74D-08 + Root I= 8 Norm= 2.41D-06 Max= 4.35D-07 + Root I= 9 Norm= 2.04D-07 Max= 2.97D-08 + Root I= 10 Norm= 1.87D-07 Max= 2.30D-08 + New vectors created: 2 + + Right Eigenvector. + + Vector Nr. 121 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 122 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 122, NOld= 120, NNew= 2 + Right eigenvalues (eV) at iteration 13 + Root 1 = 9.226544153457 + Root 2 = 9.237825177331 + Root 3 = 12.916402458182 + Root 4 = 12.935248216740 + Root 5 = 16.053431778247 + Root 6 = 16.238274609244 + Root 7 = 16.238274610693 + Root 8 = 16.279281256041 + Root 9 = 16.386609247859 + Root 10 = 16.386609249017 + Norms of the Right Residuals + Root I= 1 Norm= 1.59D-06 Max= 3.20D-07 + Root I= 2 Norm= 3.35D-06 Max= 9.06D-07 + Root I= 3 Norm= 2.29D-06 Max= 4.60D-07 + Root I= 4 Norm= 3.52D-06 Max= 6.95D-07 + Root I= 5 Norm= 2.58D-07 Max= 2.91D-08 + Root I= 6 Norm= 1.33D-07 Max= 1.87D-08 + Root I= 7 Norm= 1.69D-07 Max= 2.71D-08 + Root I= 8 Norm= 2.41D-06 Max= 4.35D-07 + Root I= 9 Norm= 1.69D-07 Max= 2.26D-08 + Root I= 10 Norm= 1.64D-07 Max= 1.98D-08 + New vectors created: 1 + + Right Eigenvector. + + Vector Nr. 123 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 123, NOld= 122, NNew= 1 + Right eigenvalues (eV) at iteration 14 + Root 1 = 9.226544153457 + Root 2 = 9.237825177331 + Root 3 = 12.916402458182 + Root 4 = 12.935248216740 + Root 5 = 16.053431778247 + Root 6 = 16.238274609264 + Root 7 = 16.238274610675 + Root 8 = 16.279281256041 + Root 9 = 16.386609247890 + Root 10 = 16.386609248997 + Norms of the Right Residuals + Root I= 1 Norm= 1.59D-06 Max= 3.20D-07 + Root I= 2 Norm= 3.35D-06 Max= 9.06D-07 + Root I= 3 Norm= 2.29D-06 Max= 4.60D-07 + Root I= 4 Norm= 3.52D-06 Max= 6.95D-07 + Root I= 5 Norm= 2.58D-07 Max= 2.91D-08 + Root I= 6 Norm= 1.33D-07 Max= 1.85D-08 + Root I= 7 Norm= 1.69D-07 Max= 2.70D-08 + Root I= 8 Norm= 2.41D-06 Max= 4.35D-07 + Root I= 9 Norm= 1.63D-07 Max= 2.25D-08 + Root I= 10 Norm= 1.63D-07 Max= 1.97D-08 + New vectors created: 0 + Final Eigenvalues for Irrep 1: + Root Hartree eV nm + 1 0.339069273388 9.226544153457 134.377710093703 + 2 0.339483843405 9.237825177331 134.213611063187 + 3 0.474669076898 12.916402458182 95.989721552431 + 4 0.475361645812 12.935248216740 95.849871192691 + 5 0.589952788162 16.053431778247 77.232201347753 + 6 0.596745637507 16.238274609264 76.353055066126 + 7 0.596745637559 16.238274610675 76.353055059493 + 8 0.598252604113 16.279281256041 76.160725766679 + 9 0.602196835409 16.386609247890 75.661892992271 + 10 0.602196835450 16.386609248997 75.661892987157 + + ============================================== + + EOM-CCSD transition properties + + ============================================== + + Excitation energies and oscillator strengths: + + ---------------------------------------------- + Excited State 1: Singlet-A 9.2265 eV 134.38 nm f=? + Right Eigenvector + Alpha Singles Amplitudes + I SymI A SymA Value + 1 1 2 1 0.635712 + Beta Singles Amplitudes + I SymI A SymA Value + 1 1 2 1 0.635712 + Alpha-Beta Doubles Amplitudes + I SymI J SymJ A SymA B SymB Value + 1 1 1 1 2 1 3 1 -0.288133 + 1 1 1 1 3 1 2 1 -0.288133 + + ---------------------------------------------- + Excited State 2: Singlet-A 9.2378 eV 134.21 nm f=? + Right Eigenvector + Alpha Singles Amplitudes + I SymI A SymA Value + 1 1 3 1 0.225492 + Beta Singles Amplitudes + I SymI A SymA Value + 1 1 3 1 0.225492 + Alpha-Beta Doubles Amplitudes + I SymI J SymJ A SymA B SymB Value + 1 1 1 1 2 1 2 1 -0.937563 + + ---------------------------------------------- + Excited State 3: Singlet-A 12.9164 eV 95.99 nm f=? + Right Eigenvector + Alpha Singles Amplitudes + I SymI A SymA Value + 1 1 2 1 -0.115805 + 1 1 4 1 0.502706 + Beta Singles Amplitudes + I SymI A SymA Value + 1 1 2 1 -0.115805 + 1 1 4 1 0.502706 + Alpha-Beta Doubles Amplitudes + I SymI J SymJ A SymA B SymB Value + 1 1 1 1 2 1 3 1 -0.460624 + 1 1 1 1 3 1 2 1 -0.460624 + + ---------------------------------------------- + Excited State 4: Singlet-A 12.9352 eV 95.85 nm f=? + Right Eigenvector + Alpha Singles Amplitudes + I SymI A SymA Value + 1 1 3 1 0.472654 + Beta Singles Amplitudes + I SymI A SymA Value + 1 1 3 1 0.472654 + Alpha-Beta Doubles Amplitudes + I SymI J SymJ A SymA B SymB Value + 1 1 1 1 2 1 2 1 0.280740 + 1 1 1 1 2 1 4 1 -0.455955 + 1 1 1 1 4 1 2 1 -0.455955 + 1 1 1 1 4 1 4 1 -0.160830 + + ---------------------------------------------- + Excited State 5: Singlet-A 16.0534 eV 77.23 nm f=? + Right Eigenvector + Alpha Singles Amplitudes + I SymI A SymA Value + 1 1 4 1 -0.180507 + 1 1 10 1 0.408072 + Beta Singles Amplitudes + I SymI A SymA Value + 1 1 4 1 -0.180507 + 1 1 10 1 0.408072 + Alpha-Beta Doubles Amplitudes + I SymI J SymJ A SymA B SymB Value + 1 1 1 1 2 1 3 1 -0.214611 + 1 1 1 1 2 1 5 1 -0.486469 + 1 1 1 1 3 1 2 1 -0.214611 + 1 1 1 1 5 1 2 1 -0.486469 + + ---------------------------------------------- + Excited State 6: Singlet-A 16.2383 eV 76.35 nm f=? + Right Eigenvector + Alpha Singles Amplitudes + I SymI A SymA Value + 1 1 8 1 -0.288657 + 1 1 9 1 0.405857 + Beta Singles Amplitudes + I SymI A SymA Value + 1 1 8 1 -0.288657 + 1 1 9 1 0.405857 + Alpha-Beta Doubles Amplitudes + I SymI J SymJ A SymA B SymB Value + 1 1 1 1 2 1 6 1 -0.417571 + 1 1 1 1 2 1 7 1 0.264336 + 1 1 1 1 6 1 2 1 -0.417571 + 1 1 1 1 7 1 2 1 0.264336 + + ---------------------------------------------- + Excited State 7: Singlet-A 16.2383 eV 76.35 nm f=? + Right Eigenvector + Alpha Singles Amplitudes + I SymI A SymA Value + 1 1 8 1 -0.228057 + 1 1 9 1 -0.442755 + Beta Singles Amplitudes + I SymI A SymA Value + 1 1 8 1 -0.228057 + 1 1 9 1 -0.442755 + Alpha-Beta Doubles Amplitudes + I SymI J SymJ A SymA B SymB Value + 1 1 1 1 2 1 6 1 0.426526 + 1 1 1 1 2 1 7 1 0.249629 + 1 1 1 1 6 1 2 1 0.426526 + 1 1 1 1 7 1 2 1 0.249629 + + ---------------------------------------------- + Excited State 8: Singlet-A 16.2793 eV 76.16 nm f=? + Right Eigenvector + Alpha Singles Amplitudes + I SymI A SymA Value + 1 1 3 1 0.200178 + 1 1 5 1 0.492984 + Beta Singles Amplitudes + I SymI A SymA Value + 1 1 3 1 0.200178 + 1 1 5 1 0.492984 + Alpha-Beta Doubles Amplitudes + I SymI J SymJ A SymA B SymB Value + 1 1 1 1 2 1 2 1 0.166333 + 1 1 1 1 2 1 4 1 0.207821 + 1 1 1 1 2 1 10 1 -0.389667 + 1 1 1 1 4 1 2 1 0.207821 + 1 1 1 1 10 1 2 1 -0.389667 + + ---------------------------------------------- + Excited State 9: Singlet-A 16.3866 eV 75.66 nm f=? + Right Eigenvector + Alpha Singles Amplitudes + I SymI A SymA Value + 1 1 6 1 -0.394267 + 1 1 7 1 0.321112 + Beta Singles Amplitudes + I SymI A SymA Value + 1 1 6 1 -0.394267 + 1 1 7 1 0.321112 + Alpha-Beta Doubles Amplitudes + I SymI J SymJ A SymA B SymB Value + 1 1 1 1 2 1 8 1 -0.324847 + 1 1 1 1 2 1 9 1 0.357658 + 1 1 1 1 8 1 2 1 -0.324847 + 1 1 1 1 9 1 2 1 0.357658 + + ---------------------------------------------- + Excited State 10: Singlet-A 16.3866 eV 75.66 nm f=? + Right Eigenvector + Alpha Singles Amplitudes + I SymI A SymA Value + 1 1 6 1 0.318500 + 1 1 7 1 0.396380 + Beta Singles Amplitudes + I SymI A SymA Value + 1 1 6 1 0.318500 + 1 1 7 1 0.396380 + Alpha-Beta Doubles Amplitudes + I SymI J SymJ A SymA B SymB Value + 1 1 1 1 2 1 8 1 -0.359797 + 1 1 1 1 2 1 9 1 -0.322476 + 1 1 1 1 8 1 2 1 -0.359797 + 1 1 1 1 9 1 2 1 -0.322476 + Total Energy, E(EOM-CCSD) = -0.397899828412 + SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=2 NState= 10 LETran= 350. + Discarding MO integrals. + Leave Link 913 at Fri Dec 4 13:21:14 2020, MaxMem= 33554432 cpu: 8.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l108.exe) + Variable Step Value + -------- ---- ----------- + 1 63 6.897500 + Leave Link 108 at Fri Dec 4 13:21:14 2020, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe) + --------------------------------------------------------------------------------------------------- + Z-MATRIX (ANGSTROMS AND DEGREES) + CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J + --------------------------------------------------------------------------------------------------- + 1 1 H + 2 2 H 1 3.650000( 1) + --------------------------------------------------------------------------------------------------- + Z-Matrix orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 0.000000 0.000000 3.650000 + --------------------------------------------------------------------- + Symmetry turned off by external request. + Stoichiometry H2 + Framework group D*H[C*(H.H)] + Deg. of freedom 1 + Full point group D*H NOp 8 + Rotational constants (GHZ): 0.0000000 75.2794296 75.2794296 + Leave Link 202 at Fri Dec 4 13:21:14 2020, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) + Standard basis: CC-pVQZ (6D, 10F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + 70 basis functions, 74 primitive gaussians, 70 cartesian basis functions + 1 alpha electrons 1 beta electrons + nuclear repulsion energy 0.1449800571 Hartrees. + IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 + IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 + NAtoms= 2 NActive= 2 NUniq= 2 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 1 integral format. + Two-electron integral symmetry is turned off. + Leave Link 301 at Fri Dec 4 13:21:15 2020, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + NBasis= 70 RedAO= T EigKep= 1.79D-03 NBF= 70 + NBsUse= 70 1.00D-06 EigRej= -1.00D+00 NBFU= 70 + Leave Link 302 at Fri Dec 4 13:21:15 2020, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l308.exe) + Leave Link 308 at Fri Dec 4 13:21:16 2020, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Fri Dec 4 13:21:16 2020, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) + Initial guess from the checkpoint file: "./Gau-33080.chk" + B after Tr= 0.000000 0.000000 0.047243 + Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. + Guess basis will be translated and rotated to current coordinates. + JPrj=2 DoOrth=T DoCkMO=T. + Generating alternative initial guess. + ExpMin= 8.99D-02 ExpMax= 8.26D+01 ExpMxC= 8.26D+01 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 + Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Harris En=-0.936271027050875 + Leave Link 401 at Fri Dec 4 13:21:17 2020, MaxMem= 33554432 cpu: 0.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe) + Closed shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + Two-electron integral symmetry not used. + Keep R1 ints in memory in canonical form, NReq=5071164. + IVT= 34094 IEndB= 34094 NGot= 33554432 MDV= 30431484 + LenX= 30431484 LenY= 30426143 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 2485 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + + Cycle 1 Pass 1 IDiag 1: + E=-0.802222118181722 + DIIS: error= 1.27D-04 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin=-0.802222118181722 IErMin= 1 ErrMin= 1.27D-04 + ErrMax= 1.27D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.62D-07 BMatP= 2.62D-07 + IDIUse=3 WtCom= 9.99D-01 WtEn= 1.27D-03 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 1.180 Goal= None Shift= 0.000 + RMSDP=3.17D-05 MaxDP=5.78D-04 OVMax= 6.87D-04 + + Cycle 2 Pass 1 IDiag 1: + E=-0.802222900742582 Delta-E= -0.000000782561 Rises=F Damp=F + DIIS: error= 2.01D-05 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin=-0.802222900742582 IErMin= 2 ErrMin= 2.01D-05 + ErrMax= 2.01D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.52D-09 BMatP= 2.62D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.193D+00 0.119D+01 + Coeff: -0.193D+00 0.119D+01 + Gap= 0.161 Goal= None Shift= 0.000 + RMSDP=7.89D-06 MaxDP=1.54D-04 DE=-7.83D-07 OVMax= 1.72D-04 + + Cycle 3 Pass 1 IDiag 1: + E=-0.802222935695687 Delta-E= -0.000000034953 Rises=F Damp=F + DIIS: error= 2.19D-06 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin=-0.802222935695687 IErMin= 3 ErrMin= 2.19D-06 + ErrMax= 2.19D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.81D-11 BMatP= 9.52D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.247D-01-0.191D+00 0.117D+01 + Coeff: 0.247D-01-0.191D+00 0.117D+01 + Gap= 0.161 Goal= None Shift= 0.000 + RMSDP=6.54D-07 MaxDP=1.36D-05 DE=-3.50D-08 OVMax= 1.31D-05 + + Cycle 4 Pass 1 IDiag 1: + E=-0.802222935888924 Delta-E= -0.000000000193 Rises=F Damp=F + DIIS: error= 1.19D-07 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin=-0.802222935888924 IErMin= 4 ErrMin= 1.19D-07 + ErrMax= 1.19D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.05D-13 BMatP= 6.81D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.386D-02 0.311D-01-0.211D+00 0.118D+01 + Coeff: -0.386D-02 0.311D-01-0.211D+00 0.118D+01 + Gap= 0.161 Goal= None Shift= 0.000 + RMSDP=4.20D-08 MaxDP=7.03D-07 DE=-1.93D-10 OVMax= 7.75D-07 + + Cycle 5 Pass 1 IDiag 1: + E=-0.802222935889633 Delta-E= -0.000000000001 Rises=F Damp=F + DIIS: error= 1.03D-08 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin=-0.802222935889633 IErMin= 5 ErrMin= 1.03D-08 + ErrMax= 1.03D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.65D-15 BMatP= 2.05D-13 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.356D-03-0.288D-02 0.198D-01-0.169D+00 0.115D+01 + Coeff: 0.356D-03-0.288D-02 0.198D-01-0.169D+00 0.115D+01 + Gap= 0.161 Goal= None Shift= 0.000 + RMSDP=3.72D-09 MaxDP=7.14D-08 DE=-7.09D-13 OVMax= 1.10D-07 + + SCF Done: E(RHF) = -0.802222935890 A.U. after 5 cycles + NFock= 5 Conv=0.37D-08 -V/T= 2.1770 + KE= 6.815821794079D-01 PE=-1.957637815742D+00 EE= 3.288526432961D-01 + Leave Link 502 at Fri Dec 4 13:21:19 2020, MaxMem= 33554432 cpu: 0.3 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) + Range of M.O.s used for correlation: 1 70 + NBasis= 70 NAE= 1 NBE= 1 NFC= 0 NFV= 0 + NROrb= 70 NOA= 1 NOB= 1 NVA= 69 NVB= 69 + + **** Warning!!: The largest alpha MO coefficient is 0.12350562D+02 + + Leave Link 801 at Fri Dec 4 13:21:19 2020, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l914.exe) + RHF ground state + Change in basis so generating new CIS guesses. + MDV= 33554432 DFT=F DoStab=F Mixed=F DoRPA=F DoScal=F NonHer=F + Keep R1, R2, and R3 ints in memory in canonical form, NReq=11207707. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 2485 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Making orbital integer symmetry assigments: + 40 initial guesses have been made. + Convergence on wavefunction: 0.001000000000000 + Davidson Disk Diagonalization: ConvIn= 1.00D-03 SkipCon=T Conv= 1.00D-03. + Max sub-space: 200 roots to seek: 40 dimension of matrix: 138 + Iteration 1 Dimension 40 NMult 0 NNew 40 + CISAX will form 40 AO SS matrices at one time. + NMat= 40 NSing= 40 JSym2X= 0. + New state 7 was old state 8 + New state 8 was old state 7 + Excitation Energies [eV] at current iteration: + Root 1 : 5.182810593667977 + Root 2 : 10.596520508047850 + Root 3 : 11.949091714722800 + Root 4 : 15.464618673988450 + Root 5 : 15.942179989931170 + Root 6 : 15.942179989931390 + Root 7 : 16.030575719770240 + Root 8 : 16.030575719770440 + Root 9 : 17.279352114695640 + Root 10 : 33.188110325372990 + Root 11 : 33.242108876482890 + Root 12 : 49.339211623695470 + Root 13 : 50.497015891271680 + Root 14 : 50.497015891272650 + Root 15 : 50.810720887897160 + Root 16 : 50.810720887899150 + Root 17 : 52.623193299266280 + Root 18 : 56.285445993060690 + Root 19 : 56.285445993060730 + Root 20 : 56.292719372745830 + Root 21 : 56.292719372745850 + Root 22 : 56.309799153548540 + Root 23 : 56.309799153548820 + Root 24 : 56.311846167343520 + Root 25 : 56.311846167343550 + Root 26 : 56.330172639311650 + Root 27 : 56.455364916170360 + Root 28 : 82.877199857578960 + Root 29 : 83.163747312209010 + Root 30 : 118.307136248888000 + Root 31 : 119.482152743365100 + Root 32 : 119.482152743367100 + Root 33 : 119.812029080816000 + Root 34 : 119.812029080818000 + Root 35 : 121.792687710089300 + Root 36 : 162.476590122782600 + Root 37 : 162.476761764554700 + Root 38 : 162.476761764555000 + Root 39 : 162.477128019871800 + Root 40 : 162.477128019871900 + Iteration 2 Dimension 61 NMult 40 NNew 21 + CISAX will form 21 AO SS matrices at one time. + NMat= 21 NSing= 21 JSym2X= 0. + Root 1 has converged. + Root 2 has converged. + Root 3 has converged. + Root 4 has converged. + Root 5 not converged, maximum delta is 0.244292351716247 + Root 6 not converged, maximum delta is 0.244292351716247 + Root 7 not converged, maximum delta is 0.414249587973180 + Root 8 not converged, maximum delta is 0.414249587973180 + Root 9 has converged. + Root 10 has converged. + Excitation Energies [eV] at current iteration: + Root 1 : 5.182777530424516 Change is -0.000033063243461 + Root 2 : 10.596475760866890 Change is -0.000044747180960 + Root 3 : 11.949036793325970 Change is -0.000054921396833 + Root 4 : 15.464612080004060 Change is -0.000006593984394 + Root 5 : 15.942173975205670 Change is -0.000006014725498 + Root 6 : 15.942173975205760 Change is -0.000006014725628 + Root 7 : 16.030568266771090 Change is -0.000007452999148 + Root 8 : 16.030568266771220 Change is -0.000007452999223 + Root 9 : 17.279337869532630 Change is -0.000014245163013 + Root 10 : 33.187985716277830 Change is -0.000124609095166 + Root 11 : 33.241988700929670 Change is -0.000120175553217 + Root 12 : 49.339147525293190 Change is -0.000064098402280 + Root 13 : 50.496951132906410 Change is -0.000064758365273 + Root 14 : 50.496951132907370 Change is -0.000064758365273 + Root 15 : 50.810656491900720 Change is -0.000064395996436 + Root 16 : 50.810656491902750 Change is -0.000064395996394 + Root 17 : 52.623124848445720 Change is -0.000068450820553 + Root 18 : 56.285309060052650 Change is -0.000136933008036 + Root 19 : 56.285309060052670 Change is -0.000136933008060 + Root 20 : 56.292587072523230 Change is -0.000132300222603 + Root 21 : 56.292587072523320 Change is -0.000132300222530 + Root 22 : 56.309660006031240 Change is -0.000139147517295 + Root 23 : 56.309660006031360 Change is -0.000139147517464 + Root 24 : 56.311707897262610 Change is -0.000138270080905 + Root 25 : 56.311707897262960 Change is -0.000138270080579 + Root 26 : 56.330042761556920 Change is -0.000129877754730 + Root 27 : 56.455226292672630 Change is -0.000138623497731 + Root 28 : 82.876525307647130 Change is -0.000674549931833 + Root 29 : 83.163070659355940 Change is -0.000676652853068 + Root 30 : 118.306696517462000 Change is -0.000439731426007 + Root 31 : 119.481708228790700 Change is -0.000444514574360 + Root 32 : 119.481708228792800 Change is -0.000444514574263 + Root 33 : 119.811581511524300 Change is -0.000447569291744 + Root 34 : 119.811581511526300 Change is -0.000447569291744 + Root 35 : 121.792243817866900 Change is -0.000443892222335 + Root 36 : 162.476589856484300 Change is -0.000000266298228 + Root 37 : 162.476761452795400 Change is -0.000000311759635 + Root 38 : 162.476761452795400 Change is -0.000000311759297 + Root 39 : 162.477127772540100 Change is -0.000000247331827 + Root 40 : 162.477127772540300 Change is -0.000000247331537 + Convergence achieved on expansion vectors. + *********************************************************************** + Excited states from singles matrix: + *********************************************************************** + + 1PDM for each excited state written to RWF 633 + Ground to excited state transition densities written to RWF 633 + Ground to excited state transition electric dipole moments (Au): + state X Y Z Dip. S. Osc. + 1 0.0000 0.0000 4.8180 23.2133 2.9475 + 2 0.0000 0.0000 0.0000 0.0000 0.0000 + 3 0.0000 0.0000 0.3651 0.1333 0.0390 + 4 0.0000 0.0000 0.0000 0.0000 0.0000 + 5 -0.3130 1.4670 0.0000 2.2501 0.8788 + 6 1.4670 0.3130 0.0000 2.2501 0.8788 + 7 0.0000 0.0000 0.0000 0.0000 0.0000 + 8 0.0000 0.0000 0.0000 0.0000 0.0000 + 9 0.0000 0.0000 1.1817 1.3964 0.5911 + 10 0.0000 0.0000 0.2178 0.0474 0.0386 + Ground to excited state transition velocity dipole moments (Au): + state X Y Z Dip. S. Osc. + 1 0.0000 0.0000 -0.0844 0.0071 0.0249 + 2 0.0000 0.0000 0.0000 0.0000 0.0000 + 3 0.0000 0.0000 0.1780 0.0317 0.0481 + 4 0.0000 0.0000 0.0000 0.0000 0.0000 + 5 0.1205 -0.5650 0.0000 0.3337 0.3798 + 6 -0.5650 -0.1205 0.0000 0.3337 0.3798 + 7 0.0000 0.0000 0.0000 0.0000 0.0000 + 8 0.0000 0.0000 0.0000 0.0000 0.0000 + 9 0.0000 0.0000 -0.5021 0.2521 0.2647 + 10 0.0000 0.0000 0.0300 0.0009 0.0005 + Ground to excited state transition magnetic dipole moments (Au): + state X Y Z + 1 0.0000 0.0000 0.0000 + 2 0.0000 0.0000 0.0000 + 3 0.0000 0.0000 0.0000 + 4 0.0000 0.0000 0.0000 + 5 1.9485 0.4157 0.0000 + 6 0.4157 -1.9485 0.0000 + 7 -0.1634 -1.9062 0.0000 + 8 -1.9062 0.1634 0.0000 + 9 0.0000 0.0000 0.0000 + 10 0.0000 0.0000 0.0000 + Ground to excited state transition velocity quadrupole moments (Au): + state XX YY ZZ XY XZ YZ + 1 0.0000 0.0000 -0.5822 0.0000 0.0000 0.0000 + 2 -0.7093 -0.7093 0.2358 0.0000 0.0000 0.0000 + 3 0.0000 0.0000 1.2277 0.0000 0.0000 0.0000 + 4 0.2198 0.2198 3.8997 0.0000 0.0000 0.0000 + 5 0.0000 0.0000 0.0000 0.0000 0.4157 -1.9485 + 6 0.0000 0.0000 0.0000 0.0000 -1.9485 -0.4157 + 7 0.0000 0.0000 0.0000 0.0000 -2.0175 0.1729 + 8 0.0000 0.0000 0.0000 0.0000 0.1729 2.0175 + 9 0.0000 0.0000 -3.4634 0.0000 0.0000 0.0000 + 10 0.0000 0.0000 0.2070 0.0000 0.0000 0.0000 + <0|del|b> * + <0|del|b> * + Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss) + state XX YY ZZ R(velocity) E-M Angle + 1 0.0000 0.0000 0.0000 0.0000 90.00 + 2 0.0000 0.0000 0.0000 0.0000 90.00 + 3 0.0000 0.0000 0.0000 0.0000 90.00 + 4 0.0000 0.0000 0.0000 0.0000 90.00 + 5 0.0000 0.0000 0.0000 0.0000 90.00 + 6 0.0000 0.0000 0.0000 0.0000 90.00 + 7 0.0000 0.0000 0.0000 0.0000 90.00 + 8 0.0000 0.0000 0.0000 0.0000 90.00 + 9 0.0000 0.0000 0.0000 0.0000 90.00 + 10 0.0000 0.0000 0.0000 0.0000 90.00 + 1/2[<0|r|b>* + (<0|rxdel|b>*)*] + Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss) + state XX YY ZZ R(length) + 1 0.0000 0.0000 0.0000 0.0000 + 2 0.0000 0.0000 0.0000 0.0000 + 3 0.0000 0.0000 0.0000 0.0000 + 4 0.0000 0.0000 0.0000 0.0000 + 5 431.2154 -431.2146 0.0000 0.0003 + 6 -431.2146 431.2154 0.0000 0.0003 + 7 -0.0003 0.0003 0.0000 0.0000 + 8 0.0003 -0.0003 0.0000 0.0000 + 9 0.0000 0.0000 0.0000 0.0000 + 10 0.0000 0.0000 0.0000 0.0000 + 1/2[<0|del|b>* + (<0|r|b>*)*] (Au) + state X Y Z Dip. S. Osc.(frdel) + 1 0.0000 0.0000 -0.4067 0.4067 0.2711 + 2 0.0000 0.0000 0.0000 0.0000 0.0000 + 3 0.0000 0.0000 0.0650 -0.0650 -0.0433 + 4 0.0000 0.0000 0.0000 0.0000 0.0000 + 5 -0.0377 -0.8288 0.0000 0.8666 0.5777 + 6 -0.8288 -0.0377 0.0000 0.8666 0.5777 + 7 0.0000 0.0000 0.0000 0.0000 0.0000 + 8 0.0000 0.0000 0.0000 0.0000 0.0000 + 9 0.0000 0.0000 -0.5933 0.5933 0.3956 + 10 0.0000 0.0000 0.0065 -0.0065 -0.0044 + + Excitation energies and oscillator strengths: + + Excited state symmetry could not be determined. + Excited State 1: Singlet-?Sym 5.1828 eV 239.22 nm f=2.9475 =0.000 + 1 -> 2 0.69216 + 1 -> 4 -0.13781 + + Excited state symmetry could not be determined. + Excited State 2: Singlet-?Sym 10.5965 eV 117.01 nm f=0.0000 =0.000 + 1 -> 3 0.70621 + + Excited state symmetry could not be determined. + Excited State 3: Singlet-?Sym 11.9490 eV 103.76 nm f=0.0390 =0.000 + 1 -> 2 0.13600 + 1 -> 4 0.69290 + + Excited state symmetry could not be determined. + Excited State 4: Singlet-?Sym 15.4646 eV 80.17 nm f=0.0000 =0.000 + 1 -> 5 0.70620 + + Excited state symmetry could not be determined. + Excited State 5: Singlet-?Sym 15.9422 eV 77.77 nm f=0.8788 =0.000 + 1 -> 6 0.69951 + 1 -> 7 0.10318 + + Excited state symmetry could not be determined. + Excited State 6: Singlet-?Sym 15.9422 eV 77.77 nm f=0.8788 =0.000 + 1 -> 6 -0.10318 + 1 -> 7 0.69951 + + Excited state symmetry could not be determined. + Excited State 7: Singlet-?Sym 16.0306 eV 77.34 nm f=0.0000 =0.000 + 1 -> 8 -0.53888 + 1 -> 9 0.45778 + + Excited state symmetry could not be determined. + Excited State 8: Singlet-?Sym 16.0306 eV 77.34 nm f=0.0000 =0.000 + 1 -> 8 0.45778 + 1 -> 9 0.53888 + + Excited state symmetry could not be determined. + Excited State 9: Singlet-?Sym 17.2793 eV 71.75 nm f=0.5911 =0.000 + 1 -> 10 0.70514 + + Excited state symmetry could not be determined. + Excited State 10: Singlet-?Sym 33.1880 eV 37.36 nm f=0.0386 =0.000 + 1 -> 11 0.70636 + This state for optimization and/or second-order correction. + Total Energy, E(CIS) = 0.417413150479 + Copying the excited state density for this state as the 1-particle RhoCI density. + SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 10 LETran= 190. + Leave Link 914 at Fri Dec 4 13:21:20 2020, MaxMem= 33554432 cpu: 0.6 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) + Windowed orbitals will be sorted by symmetry type. + Range of M.O.s used for correlation: 1 70 + NBasis= 70 NAE= 1 NBE= 1 NFC= 0 NFV= 0 + NROrb= 70 NOA= 1 NOB= 1 NVA= 69 NVB= 69 + + **** Warning!!: The largest alpha MO coefficient is 0.12350562D+02 + + Leave Link 801 at Fri Dec 4 13:21:20 2020, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe) + Closed-shell transformation, MDV= 33554432 ITran=4 ISComp=1. + Semi-Direct transformation. + ModeAB= 4 MOrb= 1 LenV= 33277163 + LASXX= 166635 LTotXX= 166635 LenRXX= 340516 + LTotAB= 173881 MaxLAS= 164710 LenRXY= 0 + NonZer= 507151 LenScr= 1441792 LnRSAI= 164710 + LnScr1= 720896 LExtra= 0 Total= 2667914 + MaxDsk= -1 SrtSym= T ITran= 4 + DoSDTr: NPSUse= 1 + JobTyp=0 Pass 1: I= 1 to 1. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Complete sort for second half transformation. + Second half transformation complete. + Spin components of T(2) and E(2): + alpha-alpha T2 = 0.0000000000D+00 E2= 0.0000000000D+00 + alpha-beta T2 = 0.3571904867D+00 E2= -0.1346467341D+00 + beta-beta T2 = 0.0000000000D+00 E2= 0.0000000000D+00 + ANorm= 0.1164985187D+01 + E2 = -0.1346467341D+00 EUMP2 = -0.93686966994267D+00 + Leave Link 804 at Fri Dec 4 13:21:21 2020, MaxMem= 33554432 cpu: 0.3 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe) + CIDS: MDV= 33554432. + IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0 + Using DD3R+UMP44R for 1st iteration, S=T. + Using DD4RQ for 2nd and later iterations. + Keep R2 and R3 ints in memory in canonical form, NReq=8119048. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 2485 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Coupled Cluster theory with single and double substitutions + =========================================================== + Iterations= 50 Convergence= 0.100D-07 + Iteration Nr. 1 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + MP4(R+Q)= 0.48094532D-01 + Maximum subspace dimension= 5 + Norm of the A-vectors is 2.6617760D-01 conv= 1.00D-06. + RLE energy= -0.1789468301 + E3= -0.82164565D-01 EUMP3= -0.10190342347D+01 + E4(DQ)= -0.32721294D-01 UMP4(DQ)= -0.10517555283D+01 + E4(SDQ)= -0.49191357D-01 UMP4(SDQ)= -0.10682255918D+01 + VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: + DE(Corr)= -0.16798525 E(Corr)= -0.97020818899 + NORM(A)= 0.13630806D+01 + Iteration Nr. 2 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Norm of the A-vectors is 1.0537245D-01 conv= 1.00D-06. + RLE energy= -0.2162510922 + DE(Corr)= -0.20318548 E(CORR)= -1.0054084174 Delta=-3.52D-02 + NORM(A)= 0.14918060D+01 + Iteration Nr. 3 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Norm of the A-vectors is 1.2584259D-01 conv= 1.00D-06. + RLE energy= -0.1803222203 + DE(Corr)= -0.19262916 E(CORR)= -0.99485209834 Delta= 1.06D-02 + NORM(A)= 0.13491813D+01 + Iteration Nr. 4 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Norm of the A-vectors is 9.8064116D-02 conv= 1.00D-06. + RLE energy= -0.2030876158 + DE(Corr)= -0.19909917 E(CORR)= -1.0013221095 Delta=-6.47D-03 + NORM(A)= 0.14380727D+01 + Iteration Nr. 5 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Norm of the A-vectors is 3.1975532D-02 conv= 1.00D-06. + RLE energy= -0.1970674654 + DE(Corr)= -0.19724327 E(CORR)= -0.99946620843 Delta= 1.86D-03 + NORM(A)= 0.14132432D+01 + Iteration Nr. 6 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Norm of the A-vectors is 4.5933988D-03 conv= 1.00D-06. + RLE energy= -0.1978430289 + DE(Corr)= -0.19789639 E(CORR)= -1.0001193228 Delta=-6.53D-04 + NORM(A)= 0.14164337D+01 + Iteration Nr. 7 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Norm of the A-vectors is 3.2441863D-05 conv= 1.00D-06. + RLE energy= -0.1978302968 + DE(Corr)= -0.19784359 E(CORR)= -1.0000665259 Delta= 5.28D-05 + NORM(A)= 0.14163881D+01 + Iteration Nr. 8 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Norm of the A-vectors is 9.7151592D-05 conv= 1.00D-06. + RLE energy= -0.1978485930 + DE(Corr)= -0.19784860 E(CORR)= -1.0000715330 Delta=-5.01D-06 + NORM(A)= 0.14164602D+01 + Iteration Nr. 9 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Norm of the A-vectors is 1.6492439D-05 conv= 1.00D-06. + RLE energy= -0.1978463050 + DE(Corr)= -0.19784569 E(CORR)= -1.0000686282 Delta= 2.90D-06 + NORM(A)= 0.14164515D+01 + Iteration Nr. 10 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Norm of the A-vectors is 4.0794000D-06 conv= 1.00D-06. + RLE energy= -0.1978457515 + DE(Corr)= -0.19784614 E(CORR)= -1.0000690770 Delta=-4.49D-07 + NORM(A)= 0.14164494D+01 + Iteration Nr. 11 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Norm of the A-vectors is 2.8037871D-06 conv= 1.00D-06. + RLE energy= -0.1978461888 + DE(Corr)= -0.19784625 E(CORR)= -1.0000691902 Delta=-1.13D-07 + NORM(A)= 0.14164512D+01 + Iteration Nr. 12 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Norm of the A-vectors is 7.2547901D-08 conv= 1.00D-06. + RLE energy= -0.1978461937 + DE(Corr)= -0.19784620 E(CORR)= -1.0000691354 Delta= 5.48D-08 + NORM(A)= 0.14164512D+01 + Iteration Nr. 13 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Norm of the A-vectors is 2.1387656D-08 conv= 1.00D-06. + RLE energy= -0.1978461956 + DE(Corr)= -0.19784620 E(CORR)= -1.0000691318 Delta= 3.54D-09 + NORM(A)= 0.14164512D+01 + CI/CC converged in 13 iterations to DelEn= 3.54D-09 Conv= 1.00D-08 ErrA1= 2.14D-08 Conv= 1.00D-06 + Dominant configurations: + *********************** + Spin Case I J A B Value + AA 1 3 0.169693D+00 + ABAB 1 1 2 2 -0.947399D+00 + ABAB 1 1 2 4 -0.146726D+00 + ABAB 1 1 4 2 -0.146726D+00 + Largest amplitude= 9.47D-01 + + Z-AMPLITUDE ITERATIONS + + + ====================================== + + EOM-CCSD + + ====================================== + + Processing Closed Shell Singlets + + ***************************************************** + Starting Irrep 1 + Dimension of the space: + Singles AA= 69, Singles BB= 69, Doubles AA= 0, + Doubles AB= 4761, Doubles BB= 0, Total= 4830 + EnOnly = T DoTwo = F, DoSame = F, DoRgt = T, DoLft = F, DoTrip = F, + MSek = 10, InMSek = 10, MConv = 10, MaxMI = 200, Conv = 1.00D-05 + + Right Eigenvector. + + Vector Nr. 1 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 2 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 3 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 4 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 5 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 6 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 7 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 8 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 9 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 10 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 10, NOld= 0, NNew= 10 + Right eigenvalues (eV) at iteration 1 + Root 1 = 10.685900987419 + Root 2 = 15.583254555530 + Root 3 = 17.496179489967 + Root 4 = 20.622619815023 + Root 5 = 21.129678319676 + Root 6 = 21.129678319676 + Root 7 = 21.232679107258 + Root 8 = 21.232679107258 + Root 9 = 22.543372517015 + Root 10 = 38.724598930641 + Right complex eigenvalues found among the MSek states: 4 + Norms of the Right Residuals + Root I= 1 Norm= 3.89D-01 Max= 6.84D-02 + Root I= 2 Norm= 4.75D-01 Max= 1.93D-01 + Root I= 3 Norm= 4.80D-01 Max= 1.33D-01 + Root I= 4 Norm= 3.63D-01 Max= 1.59D-01 + Root I= 5 Norm= 3.77D-01 Max= 1.43D-01 + Root I= 6 Norm= 3.77D-01 Max= 1.66D-01 + Root I= 7 Norm= 4.07D-01 Max= 1.98D-01 + Root I= 8 Norm= 4.07D-01 Max= 1.62D-01 + Root I= 9 Norm= 4.08D-01 Max= 1.60D-01 + Root I= 10 Norm= 5.93D-01 Max= 2.10D-01 + Root I= 11 Norm= 8.73D-01 Max= 7.19D-01 + Root I= 12 Norm= 8.73D-01 Max= 7.73D-01 + Root I= 13 Norm= 9.33D-01 Max= 7.88D-01 + Root I= 14 Norm= 9.33D-01 Max= 6.49D-01 + New vectors created: 14 + + Right Eigenvector. + + Vector Nr. 11 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 12 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 13 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 14 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 15 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 16 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 17 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 18 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 19 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 20 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 21 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 22 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 23 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 24 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 24, NOld= 10, NNew= 14 + Right eigenvalues (eV) at iteration 2 + Root 1 = 9.336322595628 + Root 2 = 11.607825511398 + Root 3 = 12.918230890228 + Root 4 = 13.304706691797 + Root 5 = 16.352219334022 + Root 6 = 16.451049172330 + Root 7 = 16.451049172330 + Root 8 = 16.611639513141 + Root 9 = 16.611639513141 + Root 10 = 19.011757070516 + Right complex eigenvalues found among the MSek states: 4 + Norms of the Right Residuals + Root I= 1 Norm= 1.21D-01 Max= 1.87D-02 + Root I= 2 Norm= 5.09D-01 Max= 1.47D-01 + Root I= 3 Norm= 1.12D-01 Max= 2.87D-02 + Root I= 4 Norm= 1.28D-01 Max= 8.00D-02 + Root I= 5 Norm= 1.58D-01 Max= 4.22D-02 + Root I= 6 Norm= 1.05D-01 Max= 4.53D-02 + Root I= 7 Norm= 1.05D-01 Max= 3.62D-02 + Root I= 8 Norm= 1.05D-01 Max= 4.84D-02 + Root I= 9 Norm= 1.05D-01 Max= 4.61D-02 + Root I= 10 Norm= 3.06D-01 Max= 1.29D-01 + Root I= 11 Norm= 6.64D-01 Max= 3.09D-01 + Root I= 12 Norm= 6.64D-01 Max= 3.73D-01 + Root I= 13 Norm= 6.69D-01 Max= 3.95D-01 + Root I= 14 Norm= 6.69D-01 Max= 3.32D-01 + New vectors created: 14 + + Right Eigenvector. + + Vector Nr. 25 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 26 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 27 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 28 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 29 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 30 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 31 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 32 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 33 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 34 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 35 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 36 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 37 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 38 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 38, NOld= 24, NNew= 14 + Right eigenvalues (eV) at iteration 3 + Root 1 = 9.282244136651 + Root 2 = 11.010831754899 + Root 3 = 12.899469228466 + Root 4 = 12.973721503628 + Root 5 = 16.071090072823 + Root 6 = 16.265890000855 + Root 7 = 16.265890000855 + Root 8 = 16.408381593781 + Root 9 = 16.408381593781 + Root 10 = 16.534668979735 + Right complex eigenvalues found among the MSek states: 4 + Norms of the Right Residuals + Root I= 1 Norm= 1.32D-02 Max= 2.77D-03 + Root I= 2 Norm= 3.87D-01 Max= 1.26D-01 + Root I= 3 Norm= 1.35D-02 Max= 2.90D-03 + Root I= 4 Norm= 9.98D-02 Max= 2.68D-02 + Root I= 5 Norm= 3.26D-02 Max= 6.08D-03 + Root I= 6 Norm= 2.06D-02 Max= 5.49D-03 + Root I= 7 Norm= 2.06D-02 Max= 5.48D-03 + Root I= 8 Norm= 2.34D-02 Max= 5.99D-03 + Root I= 9 Norm= 2.34D-02 Max= 6.32D-03 + Root I= 10 Norm= 1.48D-01 Max= 4.57D-02 + Root I= 11 Norm= 6.25D-01 Max= 3.56D-01 + Root I= 12 Norm= 6.25D-01 Max= 3.44D-01 + Root I= 13 Norm= 6.73D-01 Max= 3.51D-01 + Root I= 14 Norm= 6.73D-01 Max= 3.95D-01 + New vectors created: 14 + + Right Eigenvector. + + Vector Nr. 39 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 40 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 41 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 42 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 43 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 44 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 45 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 46 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 47 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 48 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 49 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 50 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 51 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 52 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 52, NOld= 38, NNew= 14 + Right eigenvalues (eV) at iteration 4 + Root 1 = 9.281172325106 + Root 2 = 9.407398986485 + Root 3 = 12.901295195942 + Root 4 = 12.928443986043 + Root 5 = 16.059111890297 + Root 6 = 16.242417740910 + Root 7 = 16.242417740910 + Root 8 = 16.310109004633 + Root 9 = 16.385706950226 + Root 10 = 16.385706950226 + Right complex eigenvalues found among the MSek states: 4 + Norms of the Right Residuals + Root I= 1 Norm= 1.74D-03 Max= 3.60D-04 + Root I= 2 Norm= 9.92D-02 Max= 1.92D-02 + Root I= 3 Norm= 1.72D-03 Max= 2.83D-04 + Root I= 4 Norm= 1.29D-02 Max= 2.35D-03 + Root I= 5 Norm= 7.73D-03 Max= 1.64D-03 + Root I= 6 Norm= 4.86D-03 Max= 8.59D-04 + Root I= 7 Norm= 4.86D-03 Max= 1.02D-03 + Root I= 8 Norm= 3.16D-02 Max= 6.56D-03 + Root I= 9 Norm= 4.98D-03 Max= 1.18D-03 + Root I= 10 Norm= 4.98D-03 Max= 1.12D-03 + Root I= 11 Norm= 6.32D-01 Max= 3.63D-01 + Root I= 12 Norm= 6.32D-01 Max= 3.60D-01 + Root I= 13 Norm= 6.31D-01 Max= 3.22D-01 + Root I= 14 Norm= 6.31D-01 Max= 3.47D-01 + New vectors created: 14 + + Right Eigenvector. + + Vector Nr. 53 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 54 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 55 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 56 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 57 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 58 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 59 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 60 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 61 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 62 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 63 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 64 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 65 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 66 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 66, NOld= 52, NNew= 14 + Right eigenvalues (eV) at iteration 5 + Root 1 = 9.280977694496 + Root 2 = 9.291899670059 + Root 3 = 12.901978045395 + Root 4 = 12.917349467194 + Root 5 = 16.052212245879 + Root 6 = 16.240497357250 + Root 7 = 16.240497357250 + Root 8 = 16.288077406579 + Root 9 = 16.383781485011 + Root 10 = 16.383781485011 + Right complex eigenvalues found among the MSek states: 4 + Norms of the Right Residuals + Root I= 1 Norm= 2.93D-04 Max= 6.37D-05 + Root I= 2 Norm= 1.30D-02 Max= 2.67D-03 + Root I= 3 Norm= 2.72D-04 Max= 5.19D-05 + Root I= 4 Norm= 2.19D-03 Max= 6.81D-04 + Root I= 5 Norm= 1.61D-03 Max= 3.89D-04 + Root I= 6 Norm= 8.57D-04 Max= 1.54D-04 + Root I= 7 Norm= 8.57D-04 Max= 1.36D-04 + Root I= 8 Norm= 9.20D-03 Max= 1.93D-03 + Root I= 9 Norm= 8.36D-04 Max= 1.44D-04 + Root I= 10 Norm= 8.36D-04 Max= 1.48D-04 + Root I= 11 Norm= 6.65D-01 Max= 3.49D-01 + Root I= 12 Norm= 6.65D-01 Max= 3.56D-01 + Root I= 13 Norm= 6.34D-01 Max= 3.70D-01 + Root I= 14 Norm= 6.34D-01 Max= 3.70D-01 + New vectors created: 14 + + Right Eigenvector. + + Vector Nr. 67 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 68 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 69 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 70 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 71 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 72 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 73 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 74 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 75 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 76 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 77 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 78 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 79 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 80 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 80, NOld= 66, NNew= 14 + Right eigenvalues (eV) at iteration 6 + Root 1 = 9.280959876765 + Root 2 = 9.290470437501 + Root 3 = 12.902098740173 + Root 4 = 12.916860564016 + Root 5 = 16.051882259654 + Root 6 = 16.240380952223 + Root 7 = 16.240380952223 + Root 8 = 16.278782447037 + Root 9 = 16.383686847060 + Root 10 = 16.383686847060 + Norms of the Right Residuals + Root I= 1 Norm= 3.10D-05 Max= 5.55D-06 + Root I= 2 Norm= 1.57D-03 Max= 3.18D-04 + Root I= 3 Norm= 3.43D-05 Max= 7.29D-06 + Root I= 4 Norm= 3.14D-04 Max= 8.37D-05 + Root I= 5 Norm= 2.32D-04 Max= 3.14D-05 + Root I= 6 Norm= 6.72D-05 Max= 1.31D-05 + Root I= 7 Norm= 6.72D-05 Max= 1.43D-05 + Root I= 8 Norm= 1.83D-03 Max= 4.34D-04 + Root I= 9 Norm= 7.00D-05 Max= 1.46D-05 + Root I= 10 Norm= 7.00D-05 Max= 1.46D-05 + New vectors created: 10 + + Right Eigenvector. + + Vector Nr. 81 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 82 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 83 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 84 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 85 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 86 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 87 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 88 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 89 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 90 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 90, NOld= 80, NNew= 10 + Right eigenvalues (eV) at iteration 7 + Root 1 = 9.280959034497 + Root 2 = 9.290458755172 + Root 3 = 12.902099411496 + Root 4 = 12.916833991253 + Root 5 = 16.051869737712 + Root 6 = 16.240384518694 + Root 7 = 16.240384518694 + Root 8 = 16.278581062021 + Root 9 = 16.383702661894 + Root 10 = 16.383702661894 + Norms of the Right Residuals + Root I= 1 Norm= 2.57D-06 Max= 4.56D-07 + Root I= 2 Norm= 1.62D-04 Max= 3.34D-05 + Root I= 3 Norm= 3.17D-06 Max= 8.19D-07 + Root I= 4 Norm= 3.84D-05 Max= 6.71D-06 + Root I= 5 Norm= 1.81D-05 Max= 2.77D-06 + Root I= 6 Norm= 7.63D-06 Max= 1.61D-06 + Root I= 7 Norm= 8.13D-06 Max= 1.56D-06 + Root I= 8 Norm= 2.00D-04 Max= 3.94D-05 + Root I= 9 Norm= 1.39D-05 Max= 2.57D-06 + Root I= 10 Norm= 1.39D-05 Max= 2.19D-06 + New vectors created: 8 + + Right Eigenvector. + + Vector Nr. 91 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 92 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 93 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 94 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 95 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 96 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 97 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 98 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 98, NOld= 90, NNew= 8 + Right eigenvalues (eV) at iteration 8 + Root 1 = 9.280959019271 + Root 2 = 9.290472612283 + Root 3 = 12.902099461521 + Root 4 = 12.916832591241 + Root 5 = 16.051866161866 + Root 6 = 16.240386097171 + Root 7 = 16.240386098323 + Root 8 = 16.278623392726 + Root 9 = 16.383705036146 + Root 10 = 16.383705036439 + Norms of the Right Residuals + Root I= 1 Norm= 1.55D-06 Max= 3.30D-07 + Root I= 2 Norm= 2.30D-05 Max= 3.32D-06 + Root I= 3 Norm= 2.29D-06 Max= 5.64D-07 + Root I= 4 Norm= 3.63D-06 Max= 7.11D-07 + Root I= 5 Norm= 1.70D-06 Max= 3.53D-07 + Root I= 6 Norm= 1.39D-06 Max= 2.25D-07 + Root I= 7 Norm= 1.39D-06 Max= 2.38D-07 + Root I= 8 Norm= 2.43D-05 Max= 3.63D-06 + Root I= 9 Norm= 3.74D-06 Max= 6.81D-07 + Root I= 10 Norm= 3.74D-06 Max= 6.96D-07 + New vectors created: 7 + + Right Eigenvector. + + Vector Nr. 99 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 100 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 101 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 102 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 103 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 104 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 105 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 105, NOld= 98, NNew= 7 + Right eigenvalues (eV) at iteration 9 + Root 1 = 9.280959021835 + Root 2 = 9.290475076855 + Root 3 = 12.902099468060 + Root 4 = 12.916832798420 + Root 5 = 16.051866108306 + Root 6 = 16.240386196460 + Root 7 = 16.240386197961 + Root 8 = 16.278624682660 + Root 9 = 16.383705011592 + Root 10 = 16.383705012553 + Norms of the Right Residuals + Root I= 1 Norm= 1.54D-06 Max= 3.13D-07 + Root I= 2 Norm= 2.98D-06 Max= 8.56D-07 + Root I= 3 Norm= 2.27D-06 Max= 5.67D-07 + Root I= 4 Norm= 3.44D-06 Max= 6.03D-07 + Root I= 5 Norm= 2.30D-07 Max= 2.94D-08 + Root I= 6 Norm= 4.03D-07 Max= 5.37D-08 + Root I= 7 Norm= 4.19D-07 Max= 4.47D-08 + Root I= 8 Norm= 2.91D-06 Max= 5.37D-07 + Root I= 9 Norm= 4.41D-07 Max= 5.32D-08 + Root I= 10 Norm= 4.00D-07 Max= 5.50D-08 + New vectors created: 4 + + Right Eigenvector. + + Vector Nr. 106 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 107 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 108 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 109 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 109, NOld= 105, NNew= 4 + Right eigenvalues (eV) at iteration 10 + Root 1 = 9.280959021835 + Root 2 = 9.290475076855 + Root 3 = 12.902099468060 + Root 4 = 12.916832798420 + Root 5 = 16.051866108306 + Root 6 = 16.240386233393 + Root 7 = 16.240386238135 + Root 8 = 16.278624682660 + Root 9 = 16.383705027420 + Root 10 = 16.383705027711 + Norms of the Right Residuals + Root I= 1 Norm= 1.54D-06 Max= 3.13D-07 + Root I= 2 Norm= 2.98D-06 Max= 8.56D-07 + Root I= 3 Norm= 2.27D-06 Max= 5.67D-07 + Root I= 4 Norm= 3.44D-06 Max= 6.03D-07 + Root I= 5 Norm= 2.30D-07 Max= 2.94D-08 + Root I= 6 Norm= 2.27D-07 Max= 3.17D-08 + Root I= 7 Norm= 1.98D-07 Max= 2.42D-08 + Root I= 8 Norm= 2.91D-06 Max= 5.37D-07 + Root I= 9 Norm= 3.16D-07 Max= 3.64D-08 + Root I= 10 Norm= 3.23D-07 Max= 3.70D-08 + New vectors created: 4 + + Right Eigenvector. + + Vector Nr. 110 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 111 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 112 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 113 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 113, NOld= 109, NNew= 4 + Right eigenvalues (eV) at iteration 11 + Root 1 = 9.280959021835 + Root 2 = 9.290475076854 + Root 3 = 12.902099468060 + Root 4 = 12.916832798419 + Root 5 = 16.051866108306 + Root 6 = 16.240386229935 + Root 7 = 16.240386231976 + Root 8 = 16.278624682660 + Root 9 = 16.383705019079 + Root 10 = 16.383705025854 + Norms of the Right Residuals + Root I= 1 Norm= 1.54D-06 Max= 3.13D-07 + Root I= 2 Norm= 2.98D-06 Max= 8.56D-07 + Root I= 3 Norm= 2.27D-06 Max= 5.67D-07 + Root I= 4 Norm= 3.44D-06 Max= 6.03D-07 + Root I= 5 Norm= 2.30D-07 Max= 2.94D-08 + Root I= 6 Norm= 2.12D-07 Max= 2.48D-08 + Root I= 7 Norm= 1.94D-07 Max= 2.73D-08 + Root I= 8 Norm= 2.91D-06 Max= 5.37D-07 + Root I= 9 Norm= 1.18D-07 Max= 1.31D-08 + Root I= 10 Norm= 1.75D-07 Max= 2.82D-08 + New vectors created: 3 + + Right Eigenvector. + + Vector Nr. 114 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 115 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 116 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 116, NOld= 113, NNew= 3 + Right eigenvalues (eV) at iteration 12 + Root 1 = 9.280959021835 + Root 2 = 9.290475076854 + Root 3 = 12.902099468060 + Root 4 = 12.916832798419 + Root 5 = 16.051866108306 + Root 6 = 16.240386229892 + Root 7 = 16.240386230576 + Root 8 = 16.278624682660 + Root 9 = 16.383705019202 + Root 10 = 16.383705020273 + Norms of the Right Residuals + Root I= 1 Norm= 1.54D-06 Max= 3.13D-07 + Root I= 2 Norm= 2.98D-06 Max= 8.56D-07 + Root I= 3 Norm= 2.27D-06 Max= 5.67D-07 + Root I= 4 Norm= 3.44D-06 Max= 6.03D-07 + Root I= 5 Norm= 2.30D-07 Max= 2.94D-08 + Root I= 6 Norm= 2.61D-07 Max= 4.39D-08 + Root I= 7 Norm= 2.55D-07 Max= 3.51D-08 + Root I= 8 Norm= 2.91D-06 Max= 5.37D-07 + Root I= 9 Norm= 1.52D-07 Max= 1.82D-08 + Root I= 10 Norm= 1.89D-07 Max= 3.04D-08 + New vectors created: 3 + + Right Eigenvector. + + Vector Nr. 117 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 118 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 119 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 119, NOld= 116, NNew= 3 + Right eigenvalues (eV) at iteration 13 + Root 1 = 9.280959021835 + Root 2 = 9.290475076854 + Root 3 = 12.902099468060 + Root 4 = 12.916832798419 + Root 5 = 16.051866108306 + Root 6 = 16.240386230357 + Root 7 = 16.240386232880 + Root 8 = 16.278624682660 + Root 9 = 16.383705019046 + Root 10 = 16.383705020133 + Norms of the Right Residuals + Root I= 1 Norm= 1.54D-06 Max= 3.13D-07 + Root I= 2 Norm= 2.98D-06 Max= 8.56D-07 + Root I= 3 Norm= 2.27D-06 Max= 5.67D-07 + Root I= 4 Norm= 3.44D-06 Max= 6.03D-07 + Root I= 5 Norm= 2.30D-07 Max= 2.94D-08 + Root I= 6 Norm= 1.94D-07 Max= 2.44D-08 + Root I= 7 Norm= 1.53D-07 Max= 1.57D-08 + Root I= 8 Norm= 2.91D-06 Max= 5.37D-07 + Root I= 9 Norm= 1.42D-07 Max= 1.64D-08 + Root I= 10 Norm= 1.73D-07 Max= 3.13D-08 + New vectors created: 0 + Final Eigenvalues for Irrep 1: + Root Hartree eV nm + 1 0.341068983092 9.280959021835 133.589844810548 + 2 0.341418691695 9.290475076854 133.453011300664 + 3 0.474143451660 12.902099468060 96.096133694312 + 4 0.474684891612 12.916832798419 95.986523536304 + 5 0.589895250848 16.051866108306 77.239734436762 + 6 0.596823238157 16.240386230357 76.343127425284 + 7 0.596823238250 16.240386232880 76.343127413424 + 8 0.598228475484 16.278624682660 76.163797592846 + 9 0.602090106958 16.383705019046 75.675305065532 + 10 0.602090106998 16.383705020133 75.675305060510 + + ============================================== + + EOM-CCSD transition properties + + ============================================== + + Excitation energies and oscillator strengths: + + ---------------------------------------------- + Excited State 1: Singlet-A 9.2810 eV 133.59 nm f=? + Right Eigenvector + Alpha Singles Amplitudes + I SymI A SymA Value + 1 1 2 1 -0.635433 + Beta Singles Amplitudes + I SymI A SymA Value + 1 1 2 1 -0.635433 + Alpha-Beta Doubles Amplitudes + I SymI J SymJ A SymA B SymB Value + 1 1 1 1 2 1 3 1 0.289126 + 1 1 1 1 3 1 2 1 0.289126 + + ---------------------------------------------- + Excited State 2: Singlet-A 9.2905 eV 133.45 nm f=? + Right Eigenvector + Alpha Singles Amplitudes + I SymI A SymA Value + 1 1 3 1 -0.225230 + Beta Singles Amplitudes + I SymI A SymA Value + 1 1 3 1 -0.225230 + Alpha-Beta Doubles Amplitudes + I SymI J SymJ A SymA B SymB Value + 1 1 1 1 2 1 2 1 0.937886 + + ---------------------------------------------- + Excited State 3: Singlet-A 12.9021 eV 96.10 nm f=? + Right Eigenvector + Alpha Singles Amplitudes + I SymI A SymA Value + 1 1 2 1 -0.118046 + 1 1 4 1 0.500064 + Beta Singles Amplitudes + I SymI A SymA Value + 1 1 2 1 -0.118046 + 1 1 4 1 0.500064 + Alpha-Beta Doubles Amplitudes + I SymI J SymJ A SymA B SymB Value + 1 1 1 1 2 1 3 1 -0.463545 + 1 1 1 1 3 1 2 1 -0.463545 + + ---------------------------------------------- + Excited State 4: Singlet-A 12.9168 eV 95.99 nm f=? + Right Eigenvector + Alpha Singles Amplitudes + I SymI A SymA Value + 1 1 3 1 -0.473812 + Beta Singles Amplitudes + I SymI A SymA Value + 1 1 3 1 -0.473812 + Alpha-Beta Doubles Amplitudes + I SymI J SymJ A SymA B SymB Value + 1 1 1 1 2 1 2 1 -0.281057 + 1 1 1 1 2 1 4 1 0.455190 + 1 1 1 1 4 1 2 1 0.455190 + 1 1 1 1 4 1 4 1 0.159695 + + ---------------------------------------------- + Excited State 5: Singlet-A 16.0519 eV 77.24 nm f=? + Right Eigenvector + Alpha Singles Amplitudes + I SymI A SymA Value + 1 1 4 1 -0.183691 + 1 1 10 1 0.413658 + Beta Singles Amplitudes + I SymI A SymA Value + 1 1 4 1 -0.183691 + 1 1 10 1 0.413658 + Alpha-Beta Doubles Amplitudes + I SymI J SymJ A SymA B SymB Value + 1 1 1 1 2 1 3 1 -0.208278 + 1 1 1 1 2 1 5 1 -0.484264 + 1 1 1 1 3 1 2 1 -0.208278 + 1 1 1 1 5 1 2 1 -0.484264 + + ---------------------------------------------- + Excited State 6: Singlet-A 16.2404 eV 76.34 nm f=? + Right Eigenvector + Alpha Singles Amplitudes + I SymI A SymA Value + 1 1 8 1 0.349263 + 1 1 9 1 0.355301 + Beta Singles Amplitudes + I SymI A SymA Value + 1 1 8 1 0.349263 + 1 1 9 1 0.355301 + Alpha-Beta Doubles Amplitudes + I SymI J SymJ A SymA B SymB Value + 1 1 1 1 2 1 6 1 -0.430042 + 1 1 1 1 2 1 7 1 -0.243232 + 1 1 1 1 6 1 2 1 -0.430042 + 1 1 1 1 7 1 2 1 -0.243232 + + ---------------------------------------------- + Excited State 7: Singlet-A 16.2404 eV 76.34 nm f=? + Right Eigenvector + Alpha Singles Amplitudes + I SymI A SymA Value + 1 1 8 1 -0.429755 + 1 1 9 1 0.252059 + Beta Singles Amplitudes + I SymI A SymA Value + 1 1 8 1 -0.429755 + 1 1 9 1 0.252059 + Alpha-Beta Doubles Amplitudes + I SymI J SymJ A SymA B SymB Value + 1 1 1 1 2 1 6 1 -0.131001 + 1 1 1 1 2 1 7 1 0.476379 + 1 1 1 1 6 1 2 1 -0.131001 + 1 1 1 1 7 1 2 1 0.476379 + + ---------------------------------------------- + Excited State 8: Singlet-A 16.2786 eV 76.16 nm f=? + Right Eigenvector + Alpha Singles Amplitudes + I SymI A SymA Value + 1 1 3 1 0.195392 + 1 1 5 1 0.489870 + Beta Singles Amplitudes + I SymI A SymA Value + 1 1 3 1 0.195392 + 1 1 5 1 0.489870 + Alpha-Beta Doubles Amplitudes + I SymI J SymJ A SymA B SymB Value + 1 1 1 1 2 1 2 1 0.160756 + 1 1 1 1 2 1 4 1 0.208886 + 1 1 1 1 2 1 10 1 -0.396506 + 1 1 1 1 4 1 2 1 0.208886 + 1 1 1 1 10 1 2 1 -0.396506 + + ---------------------------------------------- + Excited State 9: Singlet-A 16.3837 eV 75.68 nm f=? + Right Eigenvector + Alpha Singles Amplitudes + I SymI A SymA Value + 1 1 7 1 0.505994 + Beta Singles Amplitudes + I SymI A SymA Value + 1 1 7 1 0.505994 + Alpha-Beta Doubles Amplitudes + I SymI J SymJ A SymA B SymB Value + 1 1 1 1 2 1 8 1 -0.458702 + 1 1 1 1 2 1 9 1 0.156359 + 1 1 1 1 8 1 2 1 -0.458702 + 1 1 1 1 9 1 2 1 0.156359 + + ---------------------------------------------- + Excited State 10: Singlet-A 16.3837 eV 75.68 nm f=? + Right Eigenvector + Alpha Singles Amplitudes + I SymI A SymA Value + 1 1 6 1 0.380905 + 1 1 7 1 0.334776 + Beta Singles Amplitudes + I SymI A SymA Value + 1 1 6 1 0.380905 + 1 1 7 1 0.334776 + Alpha-Beta Doubles Amplitudes + I SymI J SymJ A SymA B SymB Value + 1 1 1 1 2 1 8 1 -0.403315 + 1 1 1 1 2 1 9 1 -0.268688 + 1 1 1 1 8 1 2 1 -0.403315 + 1 1 1 1 9 1 2 1 -0.268688 + Total Energy, E(EOM-CCSD) = -0.397979024825 + SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=2 NState= 10 LETran= 350. + Discarding MO integrals. + Leave Link 913 at Fri Dec 4 13:22:12 2020, MaxMem= 33554432 cpu: 7.6 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l108.exe) + Variable Step Value + -------- ---- ----------- + 1 64 6.991987 + Leave Link 108 at Fri Dec 4 13:22:12 2020, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe) + --------------------------------------------------------------------------------------------------- + Z-MATRIX (ANGSTROMS AND DEGREES) + CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J + --------------------------------------------------------------------------------------------------- + 1 1 H + 2 2 H 1 3.700000( 1) + --------------------------------------------------------------------------------------------------- + Z-Matrix orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 0.000000 0.000000 3.700000 + --------------------------------------------------------------------- + Symmetry turned off by external request. + Stoichiometry H2 + Framework group D*H[C*(H.H)] + Deg. of freedom 1 + Full point group D*H NOp 8 + Rotational constants (GHZ): 0.0000000 73.2585976 73.2585976 + Leave Link 202 at Fri Dec 4 13:22:12 2020, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) + Standard basis: CC-pVQZ (6D, 10F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + 70 basis functions, 74 primitive gaussians, 70 cartesian basis functions + 1 alpha electrons 1 beta electrons + nuclear repulsion energy 0.1430208672 Hartrees. + IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 + IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 + NAtoms= 2 NActive= 2 NUniq= 2 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 1 integral format. + Two-electron integral symmetry is turned off. + Leave Link 301 at Fri Dec 4 13:22:12 2020, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + NBasis= 70 RedAO= T EigKep= 1.79D-03 NBF= 70 + NBsUse= 70 1.00D-06 EigRej= -1.00D+00 NBFU= 70 + Leave Link 302 at Fri Dec 4 13:22:12 2020, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l308.exe) + Leave Link 308 at Fri Dec 4 13:22:12 2020, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Fri Dec 4 13:22:12 2020, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) + Initial guess from the checkpoint file: "./Gau-33080.chk" + B after Tr= 0.000000 0.000000 0.047243 + Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. + Guess basis will be translated and rotated to current coordinates. + JPrj=2 DoOrth=T DoCkMO=T. + Generating alternative initial guess. + ExpMin= 8.99D-02 ExpMax= 8.26D+01 ExpMxC= 8.26D+01 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 + Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Harris En=-0.935545079777440 + Leave Link 401 at Fri Dec 4 13:22:13 2020, MaxMem= 33554432 cpu: 0.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe) + Closed shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + Two-electron integral symmetry not used. + Keep R1 ints in memory in canonical form, NReq=5071136. + IVT= 34094 IEndB= 34094 NGot= 33554432 MDV= 30431484 + LenX= 30431484 LenY= 30426143 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 2485 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + + Cycle 1 Pass 1 IDiag 1: + E=-0.800391666859053 + DIIS: error= 1.16D-04 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin=-0.800391666859053 IErMin= 1 ErrMin= 1.16D-04 + ErrMax= 1.16D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.37D-07 BMatP= 2.37D-07 + IDIUse=3 WtCom= 9.99D-01 WtEn= 1.16D-03 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 1.178 Goal= None Shift= 0.000 + RMSDP=3.05D-05 MaxDP=5.37D-04 OVMax= 6.49D-04 + + Cycle 2 Pass 1 IDiag 1: + E=-0.800392370923417 Delta-E= -0.000000704064 Rises=F Damp=F + DIIS: error= 1.91D-05 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin=-0.800392370923417 IErMin= 2 ErrMin= 1.91D-05 + ErrMax= 1.91D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.57D-09 BMatP= 2.37D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.195D+00 0.119D+01 + Coeff: -0.195D+00 0.119D+01 + Gap= 0.158 Goal= None Shift= 0.000 + RMSDP=7.45D-06 MaxDP=1.42D-04 DE=-7.04D-07 OVMax= 1.62D-04 + + Cycle 3 Pass 1 IDiag 1: + E=-0.800392402004036 Delta-E= -0.000000031081 Rises=F Damp=F + DIIS: error= 2.03D-06 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin=-0.800392402004036 IErMin= 3 ErrMin= 2.03D-06 + ErrMax= 2.03D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.68D-11 BMatP= 8.57D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.242D-01-0.186D+00 0.116D+01 + Coeff: 0.242D-01-0.186D+00 0.116D+01 + Gap= 0.158 Goal= None Shift= 0.000 + RMSDP=5.86D-07 MaxDP=1.22D-05 DE=-3.11D-08 OVMax= 1.18D-05 + + Cycle 4 Pass 1 IDiag 1: + E=-0.800392402161713 Delta-E= -0.000000000158 Rises=F Damp=F + DIIS: error= 1.09D-07 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin=-0.800392402161713 IErMin= 4 ErrMin= 1.09D-07 + ErrMax= 1.09D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.96D-13 BMatP= 5.68D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.344D-02 0.276D-01-0.193D+00 0.117D+01 + Coeff: -0.344D-02 0.276D-01-0.193D+00 0.117D+01 + Gap= 0.158 Goal= None Shift= 0.000 + RMSDP=3.95D-08 MaxDP=8.63D-07 DE=-1.58D-10 OVMax= 1.22D-06 + + Cycle 5 Pass 1 IDiag 1: + E=-0.800392402162037 Delta-E= 0.000000000000 Rises=F Damp=F + DIIS: error= 1.36D-07 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin=-0.800392402162037 IErMin= 4 ErrMin= 1.09D-07 + ErrMax= 1.36D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.26D-14 BMatP= 1.96D-13 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.213D-02 0.170D-01-0.118D+00 0.618D+00 0.485D+00 + Coeff: -0.213D-02 0.170D-01-0.118D+00 0.618D+00 0.485D+00 + Gap= 0.158 Goal= None Shift= 0.000 + RMSDP=7.02D-09 MaxDP=2.02D-07 DE=-3.24D-13 OVMax= 8.13D-07 + + SCF Done: E(RHF) = -0.800392402162 A.U. after 5 cycles + NFock= 5 Conv=0.70D-08 -V/T= 2.1715 + KE= 6.832098537798D-01 PE=-1.954418029331D+00 EE= 3.277949062025D-01 + Leave Link 502 at Fri Dec 4 13:22:13 2020, MaxMem= 33554432 cpu: 0.3 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) + Range of M.O.s used for correlation: 1 70 + NBasis= 70 NAE= 1 NBE= 1 NFC= 0 NFV= 0 + NROrb= 70 NOA= 1 NOB= 1 NVA= 69 NVB= 69 + + **** Warning!!: The largest alpha MO coefficient is 0.12345946D+02 + + Leave Link 801 at Fri Dec 4 13:22:13 2020, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l914.exe) + RHF ground state + Change in basis so generating new CIS guesses. + MDV= 33554432 DFT=F DoStab=F Mixed=F DoRPA=F DoScal=F NonHer=F + Keep R1, R2, and R3 ints in memory in canonical form, NReq=11207707. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 2485 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Making orbital integer symmetry assigments: + 40 initial guesses have been made. + Convergence on wavefunction: 0.001000000000000 + Davidson Disk Diagonalization: ConvIn= 1.00D-03 SkipCon=T Conv= 1.00D-03. + Max sub-space: 200 roots to seek: 40 dimension of matrix: 138 + Iteration 1 Dimension 40 NMult 0 NNew 40 + CISAX will form 40 AO SS matrices at one time. + NMat= 40 NSing= 40 JSym2X= 0. + New state 5 was old state 6 + New state 6 was old state 5 + Excitation Energies [eV] at current iteration: + Root 1 : 5.177445542189393 + Root 2 : 10.554765841132820 + Root 3 : 11.949890006880460 + Root 4 : 15.527896292507830 + Root 5 : 15.939638134634650 + Root 6 : 15.939638134634670 + Root 7 : 16.005618971576380 + Root 8 : 16.005618971576530 + Root 9 : 17.129919762455600 + Root 10 : 33.170059981310120 + Root 11 : 33.216459741741600 + Root 12 : 49.460401067675320 + Root 13 : 50.507303977400110 + Root 14 : 50.507303977400340 + Root 15 : 50.777400670575870 + Root 16 : 50.777400670575880 + Root 17 : 52.431204880709390 + Root 18 : 56.273977637176200 + Root 19 : 56.273977637176290 + Root 20 : 56.281347560411740 + Root 21 : 56.281347560411740 + Root 22 : 56.298281759896730 + Root 23 : 56.298281759896830 + Root 24 : 56.300214274621880 + Root 25 : 56.300214274621930 + Root 26 : 56.315095730803210 + Root 27 : 56.406751695743030 + Root 28 : 82.907220891688370 + Root 29 : 83.110023944321810 + Root 30 : 118.409810581955500 + Root 31 : 119.493724566622700 + Root 32 : 119.493724566624900 + Root 33 : 119.778289307655400 + Root 34 : 119.778289307656300 + Root 35 : 121.572916973034100 + Root 36 : 162.466653703131000 + Root 37 : 162.466936934551100 + Root 38 : 162.466936934551900 + Root 39 : 162.467268199916700 + Root 40 : 162.467268199916900 + Iteration 2 Dimension 61 NMult 40 NNew 21 + CISAX will form 21 AO SS matrices at one time. + NMat= 21 NSing= 21 JSym2X= 0. + Root 1 has converged. + Root 2 has converged. + Root 3 has converged. + Root 4 has converged. + Root 5 not converged, maximum delta is 0.048769422647161 + Root 6 not converged, maximum delta is 0.048769422647162 + Root 7 not converged, maximum delta is 0.113977259316970 + Root 8 not converged, maximum delta is 0.113977259316971 + Root 9 has converged. + Root 10 has converged. + Excitation Energies [eV] at current iteration: + Root 1 : 5.177412722490127 Change is -0.000032819699267 + Root 2 : 10.554721418451420 Change is -0.000044422681401 + Root 3 : 11.949834589902820 Change is -0.000055416977647 + Root 4 : 15.527889737020850 Change is -0.000006555486983 + Root 5 : 15.939632107035050 Change is -0.000006027599606 + Root 6 : 15.939632107035120 Change is -0.000006027599554 + Root 7 : 16.005611545418750 Change is -0.000007426157631 + Root 8 : 16.005611545418780 Change is -0.000007426157746 + Root 9 : 17.129905602035380 Change is -0.000014160420225 + Root 10 : 33.169935149886190 Change is -0.000124831423930 + Root 11 : 33.216339059900170 Change is -0.000120681841435 + Root 12 : 49.460336651740850 Change is -0.000064415934474 + Root 13 : 50.507239087456250 Change is -0.000064889943860 + Root 14 : 50.507239087456360 Change is -0.000064889943987 + Root 15 : 50.777336153791010 Change is -0.000064516784870 + Root 16 : 50.777336153791080 Change is -0.000064516784786 + Root 17 : 52.431137080644510 Change is -0.000067800064889 + Root 18 : 56.273840177574310 Change is -0.000137459601890 + Root 19 : 56.273840177574360 Change is -0.000137459601927 + Root 20 : 56.281214415778360 Change is -0.000133144633375 + Root 21 : 56.281214415778360 Change is -0.000133144633375 + Root 22 : 56.298142281947380 Change is -0.000139477949454 + Root 23 : 56.298142281947610 Change is -0.000139477949127 + Root 24 : 56.300075620646660 Change is -0.000138653975269 + Root 25 : 56.300075620646730 Change is -0.000138653975148 + Root 26 : 56.314964883413710 Change is -0.000130847389502 + Root 27 : 56.406612204606950 Change is -0.000139491136076 + Root 28 : 82.906544141572520 Change is -0.000676750115852 + Root 29 : 83.109344822100310 Change is -0.000679122221501 + Root 30 : 118.409369467849300 Change is -0.000441114106262 + Root 31 : 119.493278652411900 Change is -0.000445914210747 + Root 32 : 119.493278652414300 Change is -0.000445914210651 + Root 33 : 119.777840465478900 Change is -0.000448842176436 + Root 34 : 119.777840465479200 Change is -0.000448842177040 + Root 35 : 121.572471482665000 Change is -0.000445490369107 + Root 36 : 162.466653426297700 Change is -0.000000276833281 + Root 37 : 162.466936648497600 Change is -0.000000286053467 + Root 38 : 162.466936648498100 Change is -0.000000286053805 + Root 39 : 162.467267970245300 Change is -0.000000229671422 + Root 40 : 162.467267970245500 Change is -0.000000229671470 + Convergence achieved on expansion vectors. + *********************************************************************** + Excited states from singles matrix: + *********************************************************************** + + 1PDM for each excited state written to RWF 633 + Ground to excited state transition densities written to RWF 633 + Ground to excited state transition electric dipole moments (Au): + state X Y Z Dip. S. Osc. + 1 0.0000 0.0000 4.8799 23.8130 3.0205 + 2 0.0000 0.0000 0.0000 0.0000 0.0000 + 3 0.0000 0.0000 -0.3894 0.1517 0.0444 + 4 0.0000 0.0000 0.0000 0.0000 0.0000 + 5 1.0548 1.0659 0.0000 2.2488 0.8782 + 6 -1.0659 1.0548 0.0000 2.2488 0.8782 + 7 0.0000 0.0000 0.0000 0.0000 0.0000 + 8 0.0000 0.0000 0.0000 0.0000 0.0000 + 9 0.0000 0.0000 1.2100 1.4642 0.6145 + 10 0.0000 0.0000 -0.2210 0.0488 0.0397 + Ground to excited state transition velocity dipole moments (Au): + state X Y Z Dip. S. Osc. + 1 0.0000 0.0000 -0.0802 0.0064 0.0225 + 2 0.0000 0.0000 0.0000 0.0000 0.0000 + 3 0.0000 0.0000 -0.1762 0.0310 0.0471 + 4 0.0000 0.0000 0.0000 0.0000 0.0000 + 5 -0.4064 -0.4106 0.0000 0.3337 0.3798 + 6 0.4106 -0.4064 0.0000 0.3337 0.3798 + 7 0.0000 0.0000 0.0000 0.0000 0.0000 + 8 0.0000 0.0000 0.0000 0.0000 0.0000 + 9 0.0000 0.0000 -0.5053 0.2553 0.2704 + 10 0.0000 0.0000 -0.0309 0.0010 0.0005 + Ground to excited state transition magnetic dipole moments (Au): + state X Y Z + 1 0.0000 0.0000 0.0000 + 2 0.0000 0.0000 0.0000 + 3 0.0000 0.0000 0.0000 + 4 0.0000 0.0000 0.0000 + 5 1.4355 -1.4206 0.0000 + 6 1.4206 1.4355 0.0000 + 7 0.9953 1.6701 0.0000 + 8 1.6701 -0.9953 0.0000 + 9 0.0000 0.0000 0.0000 + 10 0.0000 0.0000 0.0000 + Ground to excited state transition velocity quadrupole moments (Au): + state XX YY ZZ XY XZ YZ + 1 0.0000 0.0000 -0.5605 0.0000 0.0000 0.0000 + 2 -0.7092 -0.7092 0.2209 0.0000 0.0000 0.0000 + 3 0.0000 0.0000 -1.2319 0.0000 0.0000 0.0000 + 4 0.2121 0.2121 3.9639 0.0000 0.0000 0.0000 + 5 0.0000 0.0000 0.0000 0.0000 -1.4206 -1.4355 + 6 0.0000 0.0000 0.0000 0.0000 1.4355 -1.4206 + 7 0.0000 0.0000 0.0000 0.0000 1.7605 -1.0492 + 8 0.0000 0.0000 0.0000 0.0000 -1.0492 -1.7605 + 9 0.0000 0.0000 -3.5331 0.0000 0.0000 0.0000 + 10 0.0000 0.0000 -0.2159 0.0000 0.0000 0.0000 + <0|del|b> * + <0|del|b> * + Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss) + state XX YY ZZ R(velocity) E-M Angle + 1 0.0000 0.0000 0.0000 0.0000 90.00 + 2 0.0000 0.0000 0.0000 0.0000 90.00 + 3 0.0000 0.0000 0.0000 0.0000 90.00 + 4 0.0000 0.0000 0.0000 0.0000 90.00 + 5 0.0000 0.0000 0.0000 0.0000 90.00 + 6 0.0000 0.0000 0.0000 0.0000 90.00 + 7 0.0001 -0.0001 0.0000 0.0000 90.00 + 8 -0.0001 0.0001 0.0000 0.0000 90.00 + 9 0.0000 0.0000 0.0000 0.0000 90.00 + 10 0.0000 0.0000 0.0000 0.0000 90.00 + 1/2[<0|r|b>* + (<0|rxdel|b>*)*] + Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss) + state XX YY ZZ R(length) + 1 0.0000 0.0000 0.0000 0.0000 + 2 0.0000 0.0000 0.0000 0.0000 + 3 0.0000 0.0000 0.0000 0.0000 + 4 0.0000 0.0000 0.0000 0.0000 + 5 -1070.8190 1070.8190 0.0000 0.0000 + 6 1070.8190 -1070.8190 0.0000 0.0000 + 7 0.0044 -0.0044 0.0000 0.0000 + 8 -0.0044 0.0044 0.0000 0.0000 + 9 0.0000 0.0000 0.0000 0.0000 + 10 0.0000 0.0000 0.0000 0.0000 + 1/2[<0|del|b>* + (<0|r|b>*)*] (Au) + state X Y Z Dip. S. Osc.(frdel) + 1 0.0000 0.0000 -0.3912 0.3912 0.2608 + 2 0.0000 0.0000 0.0000 0.0000 0.0000 + 3 0.0000 0.0000 0.0686 -0.0686 -0.0457 + 4 0.0000 0.0000 0.0000 0.0000 0.0000 + 5 -0.4286 -0.4377 0.0000 0.8663 0.5775 + 6 -0.4377 -0.4286 0.0000 0.8663 0.5775 + 7 0.0000 0.0000 0.0000 0.0000 0.0000 + 8 0.0000 0.0000 0.0000 0.0000 0.0000 + 9 0.0000 0.0000 -0.6114 0.6114 0.4076 + 10 0.0000 0.0000 0.0068 -0.0068 -0.0045 + + Excitation energies and oscillator strengths: + + Excited state symmetry could not be determined. + Excited State 1: Singlet-?Sym 5.1774 eV 239.47 nm f=3.0205 =0.000 + 1 -> 2 0.69179 + 1 -> 4 0.13943 + + Excited state symmetry could not be determined. + Excited State 2: Singlet-?Sym 10.5547 eV 117.47 nm f=0.0000 =0.000 + 1 -> 3 0.70631 + + Excited state symmetry could not be determined. + Excited State 3: Singlet-?Sym 11.9498 eV 103.75 nm f=0.0444 =0.000 + 1 -> 2 -0.13757 + 1 -> 4 0.69258 + + Excited state symmetry could not be determined. + Excited State 4: Singlet-?Sym 15.5279 eV 79.85 nm f=0.0000 =0.000 + 1 -> 5 0.70630 + + Excited state symmetry could not be determined. + Excited State 5: Singlet-?Sym 15.9396 eV 77.78 nm f=0.8782 =0.000 + 1 -> 6 0.69270 + 1 -> 7 0.14188 + + Excited state symmetry could not be determined. + Excited State 6: Singlet-?Sym 15.9396 eV 77.78 nm f=0.8782 =0.000 + 1 -> 6 -0.14188 + 1 -> 7 0.69270 + + Excited state symmetry could not be determined. + Excited State 7: Singlet-?Sym 16.0056 eV 77.46 nm f=0.0000 =0.000 + 1 -> 8 0.64112 + 1 -> 9 -0.29819 + + Excited state symmetry could not be determined. + Excited State 8: Singlet-?Sym 16.0056 eV 77.46 nm f=0.0000 =0.000 + 1 -> 8 0.29819 + 1 -> 9 0.64112 + + Excited state symmetry could not be determined. + Excited State 9: Singlet-?Sym 17.1299 eV 72.38 nm f=0.6145 =0.000 + 1 -> 10 0.70511 + + Excited state symmetry could not be determined. + Excited State 10: Singlet-?Sym 33.1699 eV 37.38 nm f=0.0397 =0.000 + 1 -> 11 0.70637 + This state for optimization and/or second-order correction. + Total Energy, E(CIS) = 0.418580338069 + Copying the excited state density for this state as the 1-particle RhoCI density. + SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 10 LETran= 190. + Leave Link 914 at Fri Dec 4 13:22:15 2020, MaxMem= 33554432 cpu: 0.6 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) + Windowed orbitals will be sorted by symmetry type. + Range of M.O.s used for correlation: 1 70 + NBasis= 70 NAE= 1 NBE= 1 NFC= 0 NFV= 0 + NROrb= 70 NOA= 1 NOB= 1 NVA= 69 NVB= 69 + + **** Warning!!: The largest alpha MO coefficient is 0.12345946D+02 + + Leave Link 801 at Fri Dec 4 13:22:15 2020, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe) + Closed-shell transformation, MDV= 33554432 ITran=4 ISComp=1. + Semi-Direct transformation. + ModeAB= 4 MOrb= 1 LenV= 33277163 + LASXX= 166635 LTotXX= 166635 LenRXX= 340516 + LTotAB= 173881 MaxLAS= 164710 LenRXY= 0 + NonZer= 507151 LenScr= 1441792 LnRSAI= 164710 + LnScr1= 720896 LExtra= 0 Total= 2667914 + MaxDsk= -1 SrtSym= T ITran= 4 + DoSDTr: NPSUse= 1 + JobTyp=0 Pass 1: I= 1 to 1. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Complete sort for second half transformation. + Second half transformation complete. + Spin components of T(2) and E(2): + alpha-alpha T2 = 0.0000000000D+00 E2= 0.0000000000D+00 + alpha-beta T2 = 0.3732147973D+00 E2= -0.1378987765D+00 + beta-beta T2 = 0.0000000000D+00 E2= 0.0000000000D+00 + ANorm= 0.1171842480D+01 + E2 = -0.1378987765D+00 EUMP2 = -0.93829117867364D+00 + Leave Link 804 at Fri Dec 4 13:22:16 2020, MaxMem= 33554432 cpu: 0.3 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe) + CIDS: MDV= 33554432. + IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0 + Using DD3R+UMP44R for 1st iteration, S=T. + Using DD4RQ for 2nd and later iterations. + Keep R2 and R3 ints in memory in canonical form, NReq=8119048. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 2485 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Coupled Cluster theory with single and double substitutions + =========================================================== + Iterations= 50 Convergence= 0.100D-07 + Iteration Nr. 1 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + MP4(R+Q)= 0.51465864D-01 + Maximum subspace dimension= 5 + Norm of the A-vectors is 2.6461296D-01 conv= 1.00D-06. + RLE energy= -0.1807463105 + E3= -0.84923277D-01 EUMP3= -0.10232144557D+01 + E4(DQ)= -0.32509710D-01 UMP4(DQ)= -0.10557241655D+01 + E4(SDQ)= -0.49631779D-01 UMP4(SDQ)= -0.10728462346D+01 + VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: + DE(Corr)= -0.17059451 E(Corr)= -0.97098691602 + NORM(A)= 0.13670757D+01 + Iteration Nr. 2 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Norm of the A-vectors is 1.0749462D-01 conv= 1.00D-06. + RLE energy= -0.2183837850 + DE(Corr)= -0.20564240 E(CORR)= -1.0060348005 Delta=-3.50D-02 + NORM(A)= 0.14960447D+01 + Iteration Nr. 3 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Norm of the A-vectors is 1.3032186D-01 conv= 1.00D-06. + RLE energy= -0.1814454165 + DE(Corr)= -0.19380270 E(CORR)= -0.99419510638 Delta= 1.18D-02 + NORM(A)= 0.13499274D+01 + Iteration Nr. 4 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Norm of the A-vectors is 1.0362720D-01 conv= 1.00D-06. + RLE energy= -0.2049904704 + DE(Corr)= -0.20137765 E(CORR)= -1.0017700474 Delta=-7.57D-03 + NORM(A)= 0.14414876D+01 + Iteration Nr. 5 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Norm of the A-vectors is 3.3140057D-02 conv= 1.00D-06. + RLE energy= -0.1988120341 + DE(Corr)= -0.19889313 E(CORR)= -0.99928553089 Delta= 2.48D-03 + NORM(A)= 0.14161157D+01 + Iteration Nr. 6 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Norm of the A-vectors is 5.0563771D-03 conv= 1.00D-06. + RLE energy= -0.1996499300 + DE(Corr)= -0.19973205 E(CORR)= -1.0001244565 Delta=-8.39D-04 + NORM(A)= 0.14195453D+01 + Iteration Nr. 7 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Norm of the A-vectors is 3.3509749D-05 conv= 1.00D-06. + RLE energy= -0.1996371640 + DE(Corr)= -0.19965044 E(CORR)= -1.0000428410 Delta= 8.16D-05 + NORM(A)= 0.14194999D+01 + Iteration Nr. 8 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Norm of the A-vectors is 1.0155100D-04 conv= 1.00D-06. + RLE energy= -0.1996545244 + DE(Corr)= -0.19965593 E(CORR)= -1.0000483335 Delta=-5.49D-06 + NORM(A)= 0.14195680D+01 + Iteration Nr. 9 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Norm of the A-vectors is 1.6975860D-05 conv= 1.00D-06. + RLE energy= -0.1996542432 + DE(Corr)= -0.19965268 E(CORR)= -1.0000450836 Delta= 3.25D-06 + NORM(A)= 0.14195671D+01 + Iteration Nr. 10 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Norm of the A-vectors is 8.8427582D-06 conv= 1.00D-06. + RLE energy= -0.1996526211 + DE(Corr)= -0.19965280 E(CORR)= -1.0000452016 Delta=-1.18D-07 + NORM(A)= 0.14195610D+01 + Iteration Nr. 11 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Norm of the A-vectors is 2.9173696D-06 conv= 1.00D-06. + RLE energy= -0.1996530767 + DE(Corr)= -0.19965316 E(CORR)= -1.0000455620 Delta=-3.60D-07 + NORM(A)= 0.14195628D+01 + Iteration Nr. 12 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Norm of the A-vectors is 9.2457656D-08 conv= 1.00D-06. + RLE energy= -0.1996530836 + DE(Corr)= -0.19965309 E(CORR)= -1.0000454941 Delta= 6.79D-08 + NORM(A)= 0.14195629D+01 + Iteration Nr. 13 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Norm of the A-vectors is 2.8261783D-08 conv= 1.00D-06. + RLE energy= -0.1996530861 + DE(Corr)= -0.19965309 E(CORR)= -1.0000454893 Delta= 4.73D-09 + NORM(A)= 0.14195629D+01 + CI/CC converged in 13 iterations to DelEn= 4.73D-09 Conv= 1.00D-08 ErrA1= 2.83D-08 Conv= 1.00D-06 + Dominant configurations: + *********************** + Spin Case I J A B Value + AA 1 3 0.170124D+00 + ABAB 1 1 2 2 -0.951857D+00 + ABAB 1 1 2 4 0.146769D+00 + ABAB 1 1 4 2 0.146769D+00 + Largest amplitude= 9.52D-01 + + Z-AMPLITUDE ITERATIONS + + + ====================================== + + EOM-CCSD + + ====================================== + + Processing Closed Shell Singlets + + ***************************************************** + Starting Irrep 1 + Dimension of the space: + Singles AA= 69, Singles BB= 69, Doubles AA= 0, + Doubles AB= 4761, Doubles BB= 0, Total= 4830 + EnOnly = T DoTwo = F, DoSame = F, DoRgt = T, DoLft = F, DoTrip = F, + MSek = 10, InMSek = 10, MConv = 10, MaxMI = 200, Conv = 1.00D-05 + + Right Eigenvector. + + Vector Nr. 1 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 2 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 3 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 4 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 5 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 6 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 7 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 8 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 9 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 10 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 10, NOld= 0, NNew= 10 + Right eigenvalues (eV) at iteration 1 + Root 1 = 10.722647105517 + Root 2 = 15.586688531481 + Root 3 = 17.550282092993 + Root 4 = 20.736712997222 + Root 5 = 21.175610649255 + Root 6 = 21.175610649255 + Root 7 = 21.255135747785 + Root 8 = 21.255135747785 + Root 9 = 22.440871521358 + Root 10 = 38.754937482886 + Right complex eigenvalues found among the MSek states: 2 + Norms of the Right Residuals + Root I= 1 Norm= 3.86D-01 Max= 7.06D-02 + Root I= 2 Norm= 4.75D-01 Max= 1.92D-01 + Root I= 3 Norm= 4.82D-01 Max= 1.34D-01 + Root I= 4 Norm= 3.65D-01 Max= 1.61D-01 + Root I= 5 Norm= 3.74D-01 Max= 1.83D-01 + Root I= 6 Norm= 3.74D-01 Max= 1.83D-01 + Root I= 7 Norm= 3.80D-01 Max= 1.86D-01 + Root I= 8 Norm= 3.80D-01 Max= 1.82D-01 + Root I= 9 Norm= 4.08D-01 Max= 1.61D-01 + Root I= 10 Norm= 5.94D-01 Max= 2.11D-01 + Root I= 11 Norm= 8.72D-01 Max= 7.82D-01 + Root I= 12 Norm= 8.72D-01 Max= 7.67D-01 + New vectors created: 12 + + Right Eigenvector. + + Vector Nr. 11 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 12 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 13 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 14 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 15 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 16 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 17 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 18 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 19 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 20 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 21 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 22 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 22, NOld= 10, NNew= 12 + Right eigenvalues (eV) at iteration 2 + Root 1 = 9.391348798331 + Root 2 = 11.506625473186 + Root 3 = 12.898023565511 + Root 4 = 13.287457940393 + Root 5 = 16.351482768204 + Root 6 = 16.452100287804 + Root 7 = 16.452100287804 + Root 8 = 16.681079110318 + Root 9 = 16.681079110318 + Root 10 = 19.486883212116 + Right complex eigenvalues found among the MSek states: 2 + Norms of the Right Residuals + Root I= 1 Norm= 1.19D-01 Max= 1.95D-02 + Root I= 2 Norm= 5.37D-01 Max= 1.62D-01 + Root I= 3 Norm= 1.09D-01 Max= 3.07D-02 + Root I= 4 Norm= 1.29D-01 Max= 7.93D-02 + Root I= 5 Norm= 1.56D-01 Max= 4.31D-02 + Root I= 6 Norm= 1.07D-01 Max= 3.66D-02 + Root I= 7 Norm= 1.07D-01 Max= 4.65D-02 + Root I= 8 Norm= 1.66D-01 Max= 4.51D-02 + Root I= 9 Norm= 1.68D-01 Max= 4.94D-02 + Root I= 10 Norm= 3.06D-01 Max= 1.36D-01 + Root I= 11 Norm= 6.74D-01 Max= 3.94D-01 + Root I= 12 Norm= 6.74D-01 Max= 3.58D-01 + New vectors created: 12 + + Right Eigenvector. + + Vector Nr. 23 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 24 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 25 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 26 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 27 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 28 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 29 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 30 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 31 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 32 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 33 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 34 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 34, NOld= 22, NNew= 12 + Right eigenvalues (eV) at iteration 3 + Root 1 = 9.336103952396 + Root 2 = 11.279367585912 + Root 3 = 12.884386670801 + Root 4 = 12.949890441350 + Root 5 = 16.073675119275 + Root 6 = 16.268440293053 + Root 7 = 16.268440293053 + Root 8 = 16.415161681942 + Root 9 = 16.415161681942 + Root 10 = 16.574783840456 + Right complex eigenvalues found among the MSek states: 2 + Norms of the Right Residuals + Root I= 1 Norm= 1.29D-02 Max= 2.62D-03 + Root I= 2 Norm= 4.28D-01 Max= 1.42D-01 + Root I= 3 Norm= 1.33D-02 Max= 3.19D-03 + Root I= 4 Norm= 1.17D-01 Max= 3.30D-02 + Root I= 5 Norm= 3.31D-02 Max= 6.46D-03 + Root I= 6 Norm= 2.03D-02 Max= 5.39D-03 + Root I= 7 Norm= 2.03D-02 Max= 5.48D-03 + Root I= 8 Norm= 3.86D-02 Max= 8.31D-03 + Root I= 9 Norm= 3.64D-02 Max= 7.76D-03 + Root I= 10 Norm= 1.63D-01 Max= 5.13D-02 + Root I= 11 Norm= 6.24D-01 Max= 2.96D-01 + Root I= 12 Norm= 6.24D-01 Max= 3.28D-01 + New vectors created: 12 + + Right Eigenvector. + + Vector Nr. 35 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 36 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 37 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 38 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 39 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 40 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 41 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 42 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 43 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 44 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 45 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 46 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 46, NOld= 34, NNew= 12 + Right eigenvalues (eV) at iteration 4 + Root 1 = 9.334881194765 + Root 2 = 9.484320006492 + Root 3 = 12.886683291944 + Root 4 = 12.909808298153 + Root 5 = 16.060074432013 + Root 6 = 16.244509257273 + Root 7 = 16.244509257273 + Root 8 = 16.311589116598 + Root 9 = 16.392853939006 + Root 10 = 16.392853939006 + Right complex eigenvalues found among the MSek states: 2 + Norms of the Right Residuals + Root I= 1 Norm= 1.61D-03 Max= 3.45D-04 + Root I= 2 Norm= 1.15D-01 Max= 2.29D-02 + Root I= 3 Norm= 1.67D-03 Max= 2.76D-04 + Root I= 4 Norm= 1.30D-02 Max= 2.34D-03 + Root I= 5 Norm= 8.23D-03 Max= 1.75D-03 + Root I= 6 Norm= 4.73D-03 Max= 1.06D-03 + Root I= 7 Norm= 4.73D-03 Max= 1.06D-03 + Root I= 8 Norm= 3.40D-02 Max= 7.25D-03 + Root I= 9 Norm= 1.47D-02 Max= 3.60D-03 + Root I= 10 Norm= 9.76D-03 Max= 1.90D-03 + Root I= 11 Norm= 6.21D-01 Max= 3.21D-01 + Root I= 12 Norm= 6.21D-01 Max= 2.95D-01 + New vectors created: 12 + + Right Eigenvector. + + Vector Nr. 47 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 48 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 49 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 50 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 51 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 52 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 53 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 54 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 55 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 56 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 57 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 58 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 58, NOld= 46, NNew= 12 + Right eigenvalues (eV) at iteration 5 + Root 1 = 9.334716114552 + Root 2 = 9.345076363972 + Root 3 = 12.887312844692 + Root 4 = 12.899125536445 + Root 5 = 16.052909771518 + Root 6 = 16.242597274202 + Root 7 = 16.242597274202 + Root 8 = 16.289207794724 + Root 9 = 16.381125576273 + Root 10 = 16.381125576273 + Right complex eigenvalues found among the MSek states: 2 + Norms of the Right Residuals + Root I= 1 Norm= 2.52D-04 Max= 5.31D-05 + Root I= 2 Norm= 1.55D-02 Max= 3.27D-03 + Root I= 3 Norm= 2.34D-04 Max= 4.18D-05 + Root I= 4 Norm= 2.20D-03 Max= 6.72D-04 + Root I= 5 Norm= 1.58D-03 Max= 3.96D-04 + Root I= 6 Norm= 7.94D-04 Max= 1.38D-04 + Root I= 7 Norm= 7.94D-04 Max= 1.42D-04 + Root I= 8 Norm= 9.57D-03 Max= 2.12D-03 + Root I= 9 Norm= 1.89D-03 Max= 4.63D-04 + Root I= 10 Norm= 1.89D-03 Max= 4.73D-04 + Root I= 11 Norm= 6.19D-01 Max= 3.55D-01 + Root I= 12 Norm= 6.19D-01 Max= 3.51D-01 + New vectors created: 12 + + Right Eigenvector. + + Vector Nr. 59 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 60 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 61 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 62 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 63 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 64 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 65 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 66 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 67 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 68 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 69 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 70 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 70, NOld= 58, NNew= 12 + Right eigenvalues (eV) at iteration 6 + Root 1 = 9.334703638344 + Root 2 = 9.342679571283 + Root 3 = 12.887396493212 + Root 4 = 12.898672302930 + Root 5 = 16.052669014185 + Root 6 = 16.242478012022 + Root 7 = 16.242478012022 + Root 8 = 16.279306141498 + Root 9 = 16.380881448332 + Root 10 = 16.380881448334 + Norms of the Right Residuals + Root I= 1 Norm= 3.00D-05 Max= 6.30D-06 + Root I= 2 Norm= 1.90D-03 Max= 4.04D-04 + Root I= 3 Norm= 3.24D-05 Max= 8.48D-06 + Root I= 4 Norm= 3.18D-04 Max= 7.83D-05 + Root I= 5 Norm= 2.31D-04 Max= 3.49D-05 + Root I= 6 Norm= 7.04D-05 Max= 1.51D-05 + Root I= 7 Norm= 7.04D-05 Max= 1.23D-05 + Root I= 8 Norm= 1.90D-03 Max= 4.78D-04 + Root I= 9 Norm= 2.57D-04 Max= 4.67D-05 + Root I= 10 Norm= 2.56D-04 Max= 5.97D-05 + New vectors created: 10 + + Right Eigenvector. + + Vector Nr. 71 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 72 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 73 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 74 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 75 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 76 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 77 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 78 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 79 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 80 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 80, NOld= 70, NNew= 10 + Right eigenvalues (eV) at iteration 7 + Root 1 = 9.334702920976 + Root 2 = 9.342663122151 + Root 3 = 12.887398603337 + Root 4 = 12.898652206224 + Root 5 = 16.052643780166 + Root 6 = 16.242479467563 + Root 7 = 16.242479467801 + Root 8 = 16.278993840681 + Root 9 = 16.380881168428 + Root 10 = 16.380881168505 + Norms of the Right Residuals + Root I= 1 Norm= 2.68D-06 Max= 6.38D-07 + Root I= 2 Norm= 2.11D-04 Max= 4.77D-05 + Root I= 3 Norm= 2.73D-06 Max= 8.15D-07 + Root I= 4 Norm= 3.79D-05 Max= 6.35D-06 + Root I= 5 Norm= 1.82D-05 Max= 4.26D-06 + Root I= 6 Norm= 6.55D-06 Max= 1.40D-06 + Root I= 7 Norm= 6.55D-06 Max= 1.37D-06 + Root I= 8 Norm= 2.35D-04 Max= 4.57D-05 + Root I= 9 Norm= 2.89D-05 Max= 4.51D-06 + Root I= 10 Norm= 2.89D-05 Max= 4.45D-06 + New vectors created: 8 + + Right Eigenvector. + + Vector Nr. 81 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 82 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 83 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 84 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 85 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 86 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 87 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 88 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 88, NOld= 80, NNew= 8 + Right eigenvalues (eV) at iteration 8 + Root 1 = 9.334702873413 + Root 2 = 9.342681335658 + Root 3 = 12.887398546373 + Root 4 = 12.898650292254 + Root 5 = 16.052641808504 + Root 6 = 16.242480496730 + Root 7 = 16.242480497092 + Root 8 = 16.279024134060 + Root 9 = 16.380876758942 + Root 10 = 16.380876758942 + Norms of the Right Residuals + Root I= 1 Norm= 1.59D-06 Max= 4.60D-07 + Root I= 2 Norm= 2.47D-05 Max= 4.32D-06 + Root I= 3 Norm= 2.08D-06 Max= 6.66D-07 + Root I= 4 Norm= 3.58D-06 Max= 6.85D-07 + Root I= 5 Norm= 2.12D-06 Max= 4.57D-07 + Root I= 6 Norm= 8.31D-07 Max= 1.01D-07 + Root I= 7 Norm= 8.36D-07 Max= 1.05D-07 + Root I= 8 Norm= 2.76D-05 Max= 3.99D-06 + Root I= 9 Norm= 3.75D-06 Max= 6.01D-07 + Root I= 10 Norm= 3.78D-06 Max= 7.84D-07 + New vectors created: 6 + + Right Eigenvector. + + Vector Nr. 89 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 90 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 91 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 92 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 93 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 94 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 94, NOld= 88, NNew= 6 + Right eigenvalues (eV) at iteration 9 + Root 1 = 9.334702873413 + Root 2 = 9.342683041863 + Root 3 = 12.887398546373 + Root 4 = 12.898650515709 + Root 5 = 16.052641808504 + Root 6 = 16.242480531529 + Root 7 = 16.242480531799 + Root 8 = 16.279026101285 + Root 9 = 16.380876143156 + Root 10 = 16.380876143345 + Norms of the Right Residuals + Root I= 1 Norm= 1.59D-06 Max= 4.60D-07 + Root I= 2 Norm= 2.98D-06 Max= 8.40D-07 + Root I= 3 Norm= 2.08D-06 Max= 6.66D-07 + Root I= 4 Norm= 3.37D-06 Max= 5.35D-07 + Root I= 5 Norm= 2.12D-06 Max= 4.57D-07 + Root I= 6 Norm= 3.07D-07 Max= 3.31D-08 + Root I= 7 Norm= 3.10D-07 Max= 3.23D-08 + Root I= 8 Norm= 3.55D-06 Max= 5.56D-07 + Root I= 9 Norm= 9.41D-07 Max= 1.23D-07 + Root I= 10 Norm= 9.46D-07 Max= 1.17D-07 + New vectors created: 4 + + Right Eigenvector. + + Vector Nr. 95 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 96 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 97 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 98 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 98, NOld= 94, NNew= 4 + Right eigenvalues (eV) at iteration 10 + Root 1 = 9.334702873413 + Root 2 = 9.342683041863 + Root 3 = 12.887398546373 + Root 4 = 12.898650515709 + Root 5 = 16.052641808504 + Root 6 = 16.242480561831 + Root 7 = 16.242480571855 + Root 8 = 16.279026101285 + Root 9 = 16.380876112036 + Root 10 = 16.380876114555 + Norms of the Right Residuals + Root I= 1 Norm= 1.59D-06 Max= 4.60D-07 + Root I= 2 Norm= 2.98D-06 Max= 8.40D-07 + Root I= 3 Norm= 2.08D-06 Max= 6.66D-07 + Root I= 4 Norm= 3.37D-06 Max= 5.35D-07 + Root I= 5 Norm= 2.12D-06 Max= 4.57D-07 + Root I= 6 Norm= 2.31D-07 Max= 2.56D-08 + Root I= 7 Norm= 1.84D-07 Max= 2.20D-08 + Root I= 8 Norm= 3.55D-06 Max= 5.56D-07 + Root I= 9 Norm= 2.72D-07 Max= 2.41D-08 + Root I= 10 Norm= 2.45D-07 Max= 2.53D-08 + New vectors created: 4 + + Right Eigenvector. + + Vector Nr. 99 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 100 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 101 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 102 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 102, NOld= 98, NNew= 4 + Right eigenvalues (eV) at iteration 11 + Root 1 = 9.334702873413 + Root 2 = 9.342683041863 + Root 3 = 12.887398546373 + Root 4 = 12.898650515709 + Root 5 = 16.052641808504 + Root 6 = 16.242480562937 + Root 7 = 16.242480568392 + Root 8 = 16.279026101285 + Root 9 = 16.380876102528 + Root 10 = 16.380876102528 + Norms of the Right Residuals + Root I= 1 Norm= 1.59D-06 Max= 4.60D-07 + Root I= 2 Norm= 2.98D-06 Max= 8.40D-07 + Root I= 3 Norm= 2.08D-06 Max= 6.66D-07 + Root I= 4 Norm= 3.37D-06 Max= 5.35D-07 + Root I= 5 Norm= 2.12D-06 Max= 4.57D-07 + Root I= 6 Norm= 2.06D-07 Max= 2.32D-08 + Root I= 7 Norm= 1.82D-07 Max= 2.24D-08 + Root I= 8 Norm= 3.55D-06 Max= 5.56D-07 + Root I= 9 Norm= 2.24D-07 Max= 2.47D-08 + Root I= 10 Norm= 2.06D-07 Max= 2.82D-08 + New vectors created: 3 + + Right Eigenvector. + + Vector Nr. 103 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 104 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 105 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 105, NOld= 102, NNew= 3 + Right eigenvalues (eV) at iteration 12 + Root 1 = 9.334702873413 + Root 2 = 9.342683041863 + Root 3 = 12.887398546373 + Root 4 = 12.898650515709 + Root 5 = 16.052641808504 + Root 6 = 16.242480565183 + Root 7 = 16.242480568723 + Root 8 = 16.279026101285 + Root 9 = 16.380876102133 + Root 10 = 16.380876102133 + Norms of the Right Residuals + Root I= 1 Norm= 1.59D-06 Max= 4.60D-07 + Root I= 2 Norm= 2.98D-06 Max= 8.40D-07 + Root I= 3 Norm= 2.08D-06 Max= 6.66D-07 + Root I= 4 Norm= 3.37D-06 Max= 5.35D-07 + Root I= 5 Norm= 2.12D-06 Max= 4.57D-07 + Root I= 6 Norm= 1.94D-07 Max= 2.50D-08 + Root I= 7 Norm= 1.86D-07 Max= 2.32D-08 + Root I= 8 Norm= 3.55D-06 Max= 5.56D-07 + Root I= 9 Norm= 2.44D-07 Max= 2.99D-08 + Root I= 10 Norm= 2.68D-07 Max= 3.04D-08 + New vectors created: 4 + + Right Eigenvector. + + Vector Nr. 106 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 107 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 108 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 109 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 109, NOld= 105, NNew= 4 + Right eigenvalues (eV) at iteration 13 + Root 1 = 9.334702873412 + Root 2 = 9.342683041863 + Root 3 = 12.887398546373 + Root 4 = 12.898650515709 + Root 5 = 16.052641808504 + Root 6 = 16.242480566222 + Root 7 = 16.242480568045 + Root 8 = 16.279026101285 + Root 9 = 16.380876102318 + Root 10 = 16.380876102318 + Norms of the Right Residuals + Root I= 1 Norm= 1.59D-06 Max= 4.60D-07 + Root I= 2 Norm= 2.98D-06 Max= 8.40D-07 + Root I= 3 Norm= 2.08D-06 Max= 6.66D-07 + Root I= 4 Norm= 3.37D-06 Max= 5.35D-07 + Root I= 5 Norm= 2.12D-06 Max= 4.57D-07 + Root I= 6 Norm= 1.85D-07 Max= 2.29D-08 + Root I= 7 Norm= 1.91D-07 Max= 2.42D-08 + Root I= 8 Norm= 3.55D-06 Max= 5.56D-07 + Root I= 9 Norm= 2.11D-07 Max= 2.36D-08 + Root I= 10 Norm= 1.98D-07 Max= 2.74D-08 + New vectors created: 1 + + Right Eigenvector. + + Vector Nr. 110 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 110, NOld= 109, NNew= 1 + Right eigenvalues (eV) at iteration 14 + Root 1 = 9.334702873412 + Root 2 = 9.342683041863 + Root 3 = 12.887398546373 + Root 4 = 12.898650515709 + Root 5 = 16.052641808503 + Root 6 = 16.242480566173 + Root 7 = 16.242480567959 + Root 8 = 16.279026101285 + Root 9 = 16.380876102331 + Root 10 = 16.380876102331 + Norms of the Right Residuals + Root I= 1 Norm= 1.59D-06 Max= 4.60D-07 + Root I= 2 Norm= 2.98D-06 Max= 8.40D-07 + Root I= 3 Norm= 2.08D-06 Max= 6.66D-07 + Root I= 4 Norm= 3.37D-06 Max= 5.35D-07 + Root I= 5 Norm= 2.12D-06 Max= 4.57D-07 + Root I= 6 Norm= 1.88D-07 Max= 2.33D-08 + Root I= 7 Norm= 1.90D-07 Max= 2.49D-08 + Root I= 8 Norm= 3.55D-06 Max= 5.56D-07 + Root I= 9 Norm= 2.12D-07 Max= 2.25D-08 + Root I= 10 Norm= 1.78D-07 Max= 2.32D-08 + New vectors created: 1 + + Right Eigenvector. + + Vector Nr. 111 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 111, NOld= 110, NNew= 1 + Right eigenvalues (eV) at iteration 15 + Root 1 = 9.334702873412 + Root 2 = 9.342683041863 + Root 3 = 12.887398546373 + Root 4 = 12.898650515709 + Root 5 = 16.052641808503 + Root 6 = 16.242480566708 + Root 7 = 16.242480568284 + Root 8 = 16.279026101285 + Root 9 = 16.380876102321 + Root 10 = 16.380876102321 + Norms of the Right Residuals + Root I= 1 Norm= 1.59D-06 Max= 4.60D-07 + Root I= 2 Norm= 2.98D-06 Max= 8.40D-07 + Root I= 3 Norm= 2.08D-06 Max= 6.66D-07 + Root I= 4 Norm= 3.37D-06 Max= 5.35D-07 + Root I= 5 Norm= 2.12D-06 Max= 4.57D-07 + Root I= 6 Norm= 2.23D-07 Max= 2.79D-08 + Root I= 7 Norm= 2.20D-07 Max= 2.99D-08 + Root I= 8 Norm= 3.55D-06 Max= 5.56D-07 + Root I= 9 Norm= 2.11D-07 Max= 2.64D-08 + Root I= 10 Norm= 2.45D-07 Max= 3.74D-08 + New vectors created: 4 + + Right Eigenvector. + + Vector Nr. 112 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 113 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 114 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 115 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 115, NOld= 111, NNew= 4 + Right eigenvalues (eV) at iteration 16 + Root 1 = 9.334702873412 + Root 2 = 9.342683041863 + Root 3 = 12.887398546373 + Root 4 = 12.898650515710 + Root 5 = 16.052641808504 + Root 6 = 16.242480567728 + Root 7 = 16.242480569531 + Root 8 = 16.279026101285 + Root 9 = 16.380876102530 + Root 10 = 16.380876102530 + Norms of the Right Residuals + Root I= 1 Norm= 1.59D-06 Max= 4.60D-07 + Root I= 2 Norm= 2.98D-06 Max= 8.40D-07 + Root I= 3 Norm= 2.08D-06 Max= 6.66D-07 + Root I= 4 Norm= 3.37D-06 Max= 5.35D-07 + Root I= 5 Norm= 2.12D-06 Max= 4.57D-07 + Root I= 6 Norm= 2.19D-07 Max= 2.81D-08 + Root I= 7 Norm= 2.08D-07 Max= 2.87D-08 + Root I= 8 Norm= 3.55D-06 Max= 5.56D-07 + Root I= 9 Norm= 1.55D-07 Max= 2.12D-08 + Root I= 10 Norm= 1.92D-07 Max= 2.07D-08 + New vectors created: 2 + + Right Eigenvector. + + Vector Nr. 116 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 117 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 117, NOld= 115, NNew= 2 + Right eigenvalues (eV) at iteration 17 + Root 1 = 9.334702873413 + Root 2 = 9.342683041863 + Root 3 = 12.887398546373 + Root 4 = 12.898650515709 + Root 5 = 16.052641808503 + Root 6 = 16.242480568639 + Root 7 = 16.242480568639 + Root 8 = 16.279026101285 + Root 9 = 16.380876102561 + Root 10 = 16.380876102561 + Norms of the Right Residuals + Root I= 1 Norm= 1.59D-06 Max= 4.60D-07 + Root I= 2 Norm= 2.98D-06 Max= 8.40D-07 + Root I= 3 Norm= 2.08D-06 Max= 6.66D-07 + Root I= 4 Norm= 3.37D-06 Max= 5.35D-07 + Root I= 5 Norm= 2.12D-06 Max= 4.57D-07 + Root I= 6 Norm= 1.79D-07 Max= 2.47D-08 + Root I= 7 Norm= 1.67D-07 Max= 2.17D-08 + Root I= 8 Norm= 3.55D-06 Max= 5.56D-07 + Root I= 9 Norm= 1.98D-07 Max= 2.45D-08 + Root I= 10 Norm= 1.58D-07 Max= 2.07D-08 + New vectors created: 1 + + Right Eigenvector. + + Vector Nr. 118 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 118, NOld= 117, NNew= 1 + Right eigenvalues (eV) at iteration 18 + Root 1 = 9.334702873412 + Root 2 = 9.342683041863 + Root 3 = 12.887398546373 + Root 4 = 12.898650515710 + Root 5 = 16.052641808503 + Root 6 = 16.242480568617 + Root 7 = 16.242480568617 + Root 8 = 16.279026101285 + Root 9 = 16.380876102607 + Root 10 = 16.380876102607 + Norms of the Right Residuals + Root I= 1 Norm= 1.59D-06 Max= 4.60D-07 + Root I= 2 Norm= 2.98D-06 Max= 8.40D-07 + Root I= 3 Norm= 2.08D-06 Max= 6.66D-07 + Root I= 4 Norm= 3.37D-06 Max= 5.35D-07 + Root I= 5 Norm= 2.12D-06 Max= 4.57D-07 + Root I= 6 Norm= 1.78D-07 Max= 2.18D-08 + Root I= 7 Norm= 2.06D-07 Max= 2.80D-08 + Root I= 8 Norm= 3.55D-06 Max= 5.56D-07 + Root I= 9 Norm= 1.82D-07 Max= 2.09D-08 + Root I= 10 Norm= 1.58D-07 Max= 1.91D-08 + New vectors created: 0 + Final Eigenvalues for Irrep 1: + Root Hartree eV nm + 1 0.343044033382 9.334702873412 132.820711299914 + 2 0.343337299189 9.342683041863 132.707260844077 + 3 0.473603202705 12.887398546373 96.205752538701 + 4 0.474016704988 12.898650515710 96.121828706807 + 5 0.589923757307 16.052641808503 77.236002036950 + 6 0.596900203676 16.242480568617 76.333283588197 + 7 0.596900203676 16.242480568617 76.333283588197 + 8 0.598243227347 16.279026101285 76.161919497269 + 9 0.601986146188 16.380876102607 75.688373909542 + 10 0.601986146188 16.380876102607 75.688373909542 + + ============================================== + + EOM-CCSD transition properties + + ============================================== + + Excitation energies and oscillator strengths: + + ---------------------------------------------- + Excited State 1: Singlet-A 9.3347 eV 132.82 nm f=? + Right Eigenvector + Alpha Singles Amplitudes + I SymI A SymA Value + 1 1 2 1 0.635227 + Beta Singles Amplitudes + I SymI A SymA Value + 1 1 2 1 0.635227 + Alpha-Beta Doubles Amplitudes + I SymI J SymJ A SymA B SymB Value + 1 1 1 1 2 1 3 1 -0.289873 + 1 1 1 1 3 1 2 1 -0.289873 + + ---------------------------------------------- + Excited State 2: Singlet-A 9.3427 eV 132.71 nm f=? + Right Eigenvector + Alpha Singles Amplitudes + I SymI A SymA Value + 1 1 3 1 -0.224865 + Beta Singles Amplitudes + I SymI A SymA Value + 1 1 3 1 -0.224865 + Alpha-Beta Doubles Amplitudes + I SymI J SymJ A SymA B SymB Value + 1 1 1 1 2 1 2 1 0.938235 + + ---------------------------------------------- + Excited State 3: Singlet-A 12.8874 eV 96.21 nm f=? + Right Eigenvector + Alpha Singles Amplitudes + I SymI A SymA Value + 1 1 2 1 0.119958 + 1 1 4 1 0.497551 + Beta Singles Amplitudes + I SymI A SymA Value + 1 1 2 1 0.119958 + 1 1 4 1 0.497551 + Alpha-Beta Doubles Amplitudes + I SymI J SymJ A SymA B SymB Value + 1 1 1 1 2 1 3 1 0.466333 + 1 1 1 1 3 1 2 1 0.466333 + + ---------------------------------------------- + Excited State 4: Singlet-A 12.8987 eV 96.12 nm f=? + Right Eigenvector + Alpha Singles Amplitudes + I SymI A SymA Value + 1 1 3 1 -0.475002 + Beta Singles Amplitudes + I SymI A SymA Value + 1 1 3 1 -0.475002 + Alpha-Beta Doubles Amplitudes + I SymI J SymJ A SymA B SymB Value + 1 1 1 1 2 1 2 1 -0.281054 + 1 1 1 1 2 1 4 1 -0.454482 + 1 1 1 1 4 1 2 1 -0.454482 + 1 1 1 1 4 1 4 1 0.158636 + + ---------------------------------------------- + Excited State 5: Singlet-A 16.0526 eV 77.24 nm f=? + Right Eigenvector + Alpha Singles Amplitudes + I SymI A SymA Value + 1 1 4 1 -0.185630 + 1 1 10 1 -0.419158 + Beta Singles Amplitudes + I SymI A SymA Value + 1 1 4 1 -0.185630 + 1 1 10 1 -0.419158 + Alpha-Beta Doubles Amplitudes + I SymI J SymJ A SymA B SymB Value + 1 1 1 1 2 1 3 1 0.201477 + 1 1 1 1 2 1 5 1 0.482588 + 1 1 1 1 3 1 2 1 0.201477 + 1 1 1 1 5 1 2 1 0.482588 + + ---------------------------------------------- + Excited State 6: Singlet-A 16.2425 eV 76.33 nm f=? + Right Eigenvector + Alpha Singles Amplitudes + I SymI A SymA Value + 1 1 8 1 -0.361454 + 1 1 9 1 -0.343075 + Beta Singles Amplitudes + I SymI A SymA Value + 1 1 8 1 -0.361454 + 1 1 9 1 -0.343075 + Alpha-Beta Doubles Amplitudes + I SymI J SymJ A SymA B SymB Value + 1 1 1 1 2 1 6 1 -0.336665 + 1 1 1 1 2 1 7 1 -0.361471 + 1 1 1 1 6 1 2 1 -0.336665 + 1 1 1 1 7 1 2 1 -0.361471 + + ---------------------------------------------- + Excited State 7: Singlet-A 16.2425 eV 76.33 nm f=? + Right Eigenvector + Alpha Singles Amplitudes + I SymI A SymA Value + 1 1 8 1 0.455459 + 1 1 9 1 -0.202255 + Beta Singles Amplitudes + I SymI A SymA Value + 1 1 8 1 0.455459 + 1 1 9 1 -0.202255 + Alpha-Beta Doubles Amplitudes + I SymI J SymJ A SymA B SymB Value + 1 1 1 1 2 1 6 1 -0.204729 + 1 1 1 1 2 1 7 1 0.449545 + 1 1 1 1 6 1 2 1 -0.204729 + 1 1 1 1 7 1 2 1 0.449545 + + ---------------------------------------------- + Excited State 8: Singlet-A 16.2790 eV 76.16 nm f=? + Right Eigenvector + Alpha Singles Amplitudes + I SymI A SymA Value + 1 1 3 1 0.190038 + 1 1 5 1 0.487390 + Beta Singles Amplitudes + I SymI A SymA Value + 1 1 3 1 0.190038 + 1 1 5 1 0.487390 + Alpha-Beta Doubles Amplitudes + I SymI J SymJ A SymA B SymB Value + 1 1 1 1 2 1 2 1 0.155007 + 1 1 1 1 2 1 4 1 -0.208837 + 1 1 1 1 2 1 10 1 -0.403229 + 1 1 1 1 4 1 2 1 -0.208837 + 1 1 1 1 10 1 2 1 -0.403229 + + ---------------------------------------------- + Excited State 9: Singlet-A 16.3809 eV 75.69 nm f=? + Right Eigenvector + Alpha Singles Amplitudes + I SymI A SymA Value + 1 1 6 1 -0.450524 + 1 1 7 1 0.230096 + Beta Singles Amplitudes + I SymI A SymA Value + 1 1 6 1 -0.450524 + 1 1 7 1 0.230096 + Alpha-Beta Doubles Amplitudes + I SymI J SymJ A SymA B SymB Value + 1 1 1 1 2 1 8 1 0.225090 + 1 1 1 1 2 1 9 1 -0.430641 + 1 1 1 1 8 1 2 1 0.225090 + 1 1 1 1 9 1 2 1 -0.430641 + + ---------------------------------------------- + Excited State 10: Singlet-A 16.3809 eV 75.69 nm f=? + Right Eigenvector + Alpha Singles Amplitudes + I SymI A SymA Value + 1 1 6 1 0.370753 + 1 1 7 1 0.344178 + Beta Singles Amplitudes + I SymI A SymA Value + 1 1 6 1 0.370753 + 1 1 7 1 0.344178 + Alpha-Beta Doubles Amplitudes + I SymI J SymJ A SymA B SymB Value + 1 1 1 1 2 1 8 1 0.327221 + 1 1 1 1 2 1 9 1 0.359226 + 1 1 1 1 8 1 2 1 0.327221 + 1 1 1 1 9 1 2 1 0.359226 + Total Energy, E(EOM-CCSD) = -0.398059343156 + SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=2 NState= 10 LETran= 350. + Discarding MO integrals. + Leave Link 913 at Fri Dec 4 13:23:11 2020, MaxMem= 33554432 cpu: 7.8 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l108.exe) + Variable Step Value + -------- ---- ----------- + 1 65 7.086473 + Leave Link 108 at Fri Dec 4 13:23:12 2020, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe) + --------------------------------------------------------------------------------------------------- + Z-MATRIX (ANGSTROMS AND DEGREES) + CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J + --------------------------------------------------------------------------------------------------- + 1 1 H + 2 2 H 1 3.750000( 1) + --------------------------------------------------------------------------------------------------- + Z-Matrix orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 0.000000 0.000000 3.750000 + --------------------------------------------------------------------- + Symmetry turned off by external request. + Stoichiometry H2 + Framework group D*H[C*(H.H)] + Deg. of freedom 1 + Full point group D*H NOp 8 + Rotational constants (GHZ): 0.0000000 71.3180587 71.3180587 + Leave Link 202 at Fri Dec 4 13:23:12 2020, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) + Standard basis: CC-pVQZ (6D, 10F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + 70 basis functions, 74 primitive gaussians, 70 cartesian basis functions + 1 alpha electrons 1 beta electrons + nuclear repulsion energy 0.1411139223 Hartrees. + IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 + IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 + NAtoms= 2 NActive= 2 NUniq= 2 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 1 integral format. + Two-electron integral symmetry is turned off. + Leave Link 301 at Fri Dec 4 13:23:13 2020, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + NBasis= 70 RedAO= T EigKep= 1.79D-03 NBF= 70 + NBsUse= 70 1.00D-06 EigRej= -1.00D+00 NBFU= 70 + Leave Link 302 at Fri Dec 4 13:23:13 2020, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l308.exe) + Leave Link 308 at Fri Dec 4 13:23:13 2020, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Fri Dec 4 13:23:14 2020, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) + Initial guess from the checkpoint file: "./Gau-33080.chk" + B after Tr= 0.000000 0.000000 0.047243 + Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. + Guess basis will be translated and rotated to current coordinates. + JPrj=2 DoOrth=T DoCkMO=T. + Generating alternative initial guess. + ExpMin= 8.99D-02 ExpMax= 8.26D+01 ExpMxC= 8.26D+01 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 + Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Harris En=-0.934864262409986 + Leave Link 401 at Fri Dec 4 13:23:14 2020, MaxMem= 33554432 cpu: 0.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe) + Closed shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + Two-electron integral symmetry not used. + Keep R1 ints in memory in canonical form, NReq=5071136. + IVT= 34094 IEndB= 34094 NGot= 33554432 MDV= 30431484 + LenX= 30431484 LenY= 30426143 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 2485 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + + Cycle 1 Pass 1 IDiag 1: + E=-0.798628072008978 + DIIS: error= 1.06D-04 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin=-0.798628072008978 IErMin= 1 ErrMin= 1.06D-04 + ErrMax= 1.06D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.14D-07 BMatP= 2.14D-07 + IDIUse=3 WtCom= 9.99D-01 WtEn= 1.06D-03 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 1.176 Goal= None Shift= 0.000 + RMSDP=2.93D-05 MaxDP=4.97D-04 OVMax= 6.14D-04 + + Cycle 2 Pass 1 IDiag 1: + E=-0.798628706845995 Delta-E= -0.000000634837 Rises=F Damp=F + DIIS: error= 1.84D-05 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin=-0.798628706845995 IErMin= 2 ErrMin= 1.84D-05 + ErrMax= 1.84D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.75D-09 BMatP= 2.14D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.196D+00 0.120D+01 + Coeff: -0.196D+00 0.120D+01 + Gap= 0.155 Goal= None Shift= 0.000 + RMSDP=7.04D-06 MaxDP=1.31D-04 DE=-6.35D-07 OVMax= 1.52D-04 + + Cycle 3 Pass 1 IDiag 1: + E=-0.798628734550068 Delta-E= -0.000000027704 Rises=F Damp=F + DIIS: error= 1.87D-06 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin=-0.798628734550068 IErMin= 3 ErrMin= 1.87D-06 + ErrMax= 1.87D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.71D-11 BMatP= 7.75D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.237D-01-0.180D+00 0.116D+01 + Coeff: 0.237D-01-0.180D+00 0.116D+01 + Gap= 0.155 Goal= None Shift= 0.000 + RMSDP=5.22D-07 MaxDP=1.11D-05 DE=-2.77D-08 OVMax= 1.06D-05 + + Cycle 4 Pass 1 IDiag 1: + E=-0.798628734677126 Delta-E= -0.000000000127 Rises=F Damp=F + DIIS: error= 2.07D-07 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin=-0.798628734677126 IErMin= 4 ErrMin= 2.07D-07 + ErrMax= 2.07D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.56D-13 BMatP= 4.71D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.684D-03 0.632D-02-0.598D-01 0.105D+01 + Coeff: -0.684D-03 0.632D-02-0.598D-01 0.105D+01 + Gap= 0.155 Goal= None Shift= 0.000 + RMSDP=3.97D-08 MaxDP=1.15D-06 DE=-1.27D-10 OVMax= 2.85D-06 + + Cycle 5 Pass 1 IDiag 1: + E=-0.798628734675832 Delta-E= 0.000000000001 Rises=F Damp=F + DIIS: error= 3.62D-07 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 4 EnMin=-0.798628734677126 IErMin= 4 ErrMin= 2.07D-07 + ErrMax= 3.62D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.53D-13 BMatP= 3.56D-13 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.236D-02 0.187D-01-0.133D+00 0.674D+00 0.443D+00 + Coeff: -0.236D-02 0.187D-01-0.133D+00 0.674D+00 0.443D+00 + Gap= 0.155 Goal= None Shift= 0.000 + RMSDP=1.59D-08 MaxDP=4.70D-07 DE= 1.29D-12 OVMax= 1.82D-06 + + Cycle 6 Pass 1 IDiag 1: + E=-0.798628734678496 Delta-E= -0.000000000003 Rises=F Damp=F + DIIS: error= 9.83D-09 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin=-0.798628734678496 IErMin= 6 ErrMin= 9.83D-09 + ErrMax= 9.83D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.37D-16 BMatP= 3.56D-13 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.211D-03-0.168D-02 0.122D-01-0.103D+00-0.319D-01 0.112D+01 + Coeff: 0.211D-03-0.168D-02 0.122D-01-0.103D+00-0.319D-01 0.112D+01 + Gap= 0.155 Goal= None Shift= 0.000 + RMSDP=2.16D-09 MaxDP=4.44D-08 DE=-2.66D-12 OVMax= 6.45D-08 + + SCF Done: E(RHF) = -0.798628734678 A.U. after 6 cycles + NFock= 6 Conv=0.22D-08 -V/T= 2.1662 + KE= 6.848232575607D-01 PE=-1.951350884814D+00 EE= 3.267849702844D-01 + Leave Link 502 at Fri Dec 4 13:23:15 2020, MaxMem= 33554432 cpu: 0.3 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) + Range of M.O.s used for correlation: 1 70 + NBasis= 70 NAE= 1 NBE= 1 NFC= 0 NFV= 0 + NROrb= 70 NOA= 1 NOB= 1 NVA= 69 NVB= 69 + + **** Warning!!: The largest alpha MO coefficient is 0.12341890D+02 + + Leave Link 801 at Fri Dec 4 13:23:15 2020, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l914.exe) + RHF ground state + Change in basis so generating new CIS guesses. + MDV= 33554432 DFT=F DoStab=F Mixed=F DoRPA=F DoScal=F NonHer=F + Keep R1, R2, and R3 ints in memory in canonical form, NReq=11207707. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 2485 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Making orbital integer symmetry assigments: + 40 initial guesses have been made. + Convergence on wavefunction: 0.001000000000000 + Davidson Disk Diagonalization: ConvIn= 1.00D-03 SkipCon=T Conv= 1.00D-03. + Max sub-space: 200 roots to seek: 40 dimension of matrix: 138 + Iteration 1 Dimension 40 NMult 0 NNew 40 + CISAX will form 40 AO SS matrices at one time. + NMat= 40 NSing= 40 JSym2X= 0. + New state 5 was old state 6 + New state 6 was old state 5 + New state 7 was old state 8 + New state 8 was old state 7 + Excitation Energies [eV] at current iteration: + Root 1 : 5.172814090221217 + Root 2 : 10.516352588376970 + Root 3 : 11.952417080947160 + Root 4 : 15.583806554324110 + Root 5 : 15.936221053004300 + Root 6 : 15.936221053004380 + Root 7 : 15.982848825749410 + Root 8 : 15.982848860369540 + Root 9 : 16.989668909373920 + Root 10 : 33.158664810819540 + Root 11 : 33.182298494229600 + Root 12 : 49.577435722732890 + Root 13 : 50.515721708869550 + Root 14 : 50.515721708869790 + Root 15 : 50.747217600180060 + Root 16 : 50.747217665550860 + Root 17 : 52.244660523841800 + Root 18 : 56.263230059712860 + Root 19 : 56.263232225236100 + Root 20 : 56.270512273154520 + Root 21 : 56.270512273155530 + Root 22 : 56.287373353966960 + Root 23 : 56.287373353967010 + Root 24 : 56.289193360338690 + Root 25 : 56.289193360338790 + Root 26 : 56.300682295848240 + Root 27 : 56.367755010615780 + Root 28 : 82.925194748830290 + Root 29 : 83.065065833305060 + Root 30 : 118.515861542127100 + Root 31 : 119.503530574859500 + Root 32 : 119.503530574861500 + Root 33 : 119.747695796571100 + Root 34 : 119.747695796896500 + Root 35 : 121.364045778946900 + Root 36 : 162.457291114661800 + Root 37 : 162.457689179889700 + Root 38 : 162.457962484265200 + Root 39 : 162.457989006812500 + Root 40 : 162.457989006922200 + Iteration 2 Dimension 61 NMult 40 NNew 21 + CISAX will form 21 AO SS matrices at one time. + NMat= 21 NSing= 21 JSym2X= 0. + Root 1 has converged. + Root 2 has converged. + Root 3 has converged. + Root 4 has converged. + New state 5 was old state 6 + Root 5 not converged, maximum delta is 0.414547734762223 + New state 6 was old state 5 + Root 6 not converged, maximum delta is 0.414547734762223 + Root 7 not converged, maximum delta is 0.321909190685647 + Root 8 not converged, maximum delta is 0.321909190590997 + Root 9 has converged. + Root 10 has converged. + Excitation Energies [eV] at current iteration: + Root 1 : 5.172781535840225 Change is -0.000032554380992 + Root 2 : 10.516308469139970 Change is -0.000044119236994 + Root 3 : 11.952361178485300 Change is -0.000055902461863 + Root 4 : 15.583800035880980 Change is -0.000006518443127 + Root 5 : 15.936215008265860 Change is -0.000006044738522 + Root 6 : 15.936215008265880 Change is -0.000006044738420 + Root 7 : 15.982841423170340 Change is -0.000007402579073 + Root 8 : 15.982841423170360 Change is -0.000007437199179 + Root 9 : 16.989654887160410 Change is -0.000014022213509 + Root 10 : 33.158539760640470 Change is -0.000125050179070 + Root 11 : 33.182177319310750 Change is -0.000121174918851 + Root 12 : 49.577371005067880 Change is -0.000064717665001 + Root 13 : 50.515656686794000 Change is -0.000065022075544 + Root 14 : 50.515656686794070 Change is -0.000065022075713 + Root 15 : 50.747152955960660 Change is -0.000064644219400 + Root 16 : 50.747152955960670 Change is -0.000064709590187 + Root 17 : 52.244593519388060 Change is -0.000067004453740 + Root 18 : 56.263092078875770 Change is -0.000140146360333 + Root 19 : 56.263092078875940 Change is -0.000137980836922 + Root 20 : 56.270378312497220 Change is -0.000133960657299 + Root 21 : 56.270378312497380 Change is -0.000133960658157 + Root 22 : 56.287233536234340 Change is -0.000139817732623 + Root 23 : 56.287233536234420 Change is -0.000139817732587 + Root 24 : 56.289054317085370 Change is -0.000139043253325 + Root 25 : 56.289054317085440 Change is -0.000139043253349 + Root 26 : 56.300550506798210 Change is -0.000131789050032 + Root 27 : 56.367617113259750 Change is -0.000137897356032 + Root 28 : 82.924515747403030 Change is -0.000679001427248 + Root 29 : 83.064384314172940 Change is -0.000681519132109 + Root 30 : 118.515419012372000 Change is -0.000442529755120 + Root 31 : 119.503083262837200 Change is -0.000447312022311 + Root 32 : 119.503083262839200 Change is -0.000447312022311 + Root 33 : 119.747245679953500 Change is -0.000450116617584 + Root 34 : 119.747245679955800 Change is -0.000450116940742 + Root 35 : 121.363598706983600 Change is -0.000447071963265 + Root 36 : 162.457290886210600 Change is -0.000000228451103 + Root 37 : 162.457688917037300 Change is -0.000000262852298 + Root 38 : 162.457688917037900 + Root 39 : 162.457962160322300 Change is -0.000000323942887 + Root 40 : 162.457988793541800 Change is -0.000000213380481 + Convergence achieved on expansion vectors. + *********************************************************************** + Excited states from singles matrix: + *********************************************************************** + + 1PDM for each excited state written to RWF 633 + Ground to excited state transition densities written to RWF 633 + Ground to excited state transition electric dipole moments (Au): + state X Y Z Dip. S. Osc. + 1 0.0000 0.0000 4.9415 24.4185 3.0946 + 2 0.0000 0.0000 0.0000 0.0000 0.0000 + 3 0.0000 0.0000 0.4158 0.1729 0.0506 + 4 0.0000 0.0000 0.0000 0.0000 0.0000 + 5 0.9598 1.1516 0.0000 2.2475 0.8775 + 6 -1.1516 0.9598 0.0000 2.2475 0.8775 + 7 0.0000 0.0000 0.0000 0.0000 0.0000 + 8 0.0000 0.0000 0.0000 0.0000 0.0000 + 9 0.0000 0.0000 1.2379 1.5325 0.6379 + 10 0.0000 0.0000 -0.2245 0.0504 0.0410 + Ground to excited state transition velocity dipole moments (Au): + state X Y Z Dip. S. Osc. + 1 0.0000 0.0000 -0.0760 0.0058 0.0203 + 2 0.0000 0.0000 0.0000 0.0000 0.0000 + 3 0.0000 0.0000 0.1739 0.0302 0.0459 + 4 0.0000 0.0000 0.0000 0.0000 0.0000 + 5 -0.3699 -0.4438 0.0000 0.3338 0.3800 + 6 0.4438 -0.3699 0.0000 0.3338 0.3800 + 7 0.0000 0.0000 0.0000 0.0000 0.0000 + 8 0.0000 0.0000 0.0000 0.0000 0.0000 + 9 0.0000 0.0000 -0.5086 0.2587 0.2762 + 10 0.0000 0.0000 -0.0314 0.0010 0.0005 + Ground to excited state transition magnetic dipole moments (Au): + state X Y Z + 1 0.0000 0.0000 0.0000 + 2 0.0000 0.0000 0.0000 + 3 0.0000 0.0000 0.0000 + 4 0.0000 0.0000 0.0000 + 5 1.5725 -1.3107 0.0000 + 6 1.3107 1.5725 0.0000 + 7 -1.5197 -1.2617 0.0000 + 8 -1.2617 1.5197 0.0000 + 9 0.0000 0.0000 0.0000 + 10 0.0000 0.0000 0.0000 + Ground to excited state transition velocity quadrupole moments (Au): + state XX YY ZZ XY XZ YZ + 1 0.0000 0.0000 -0.5387 0.0000 0.0000 0.0000 + 2 -0.7094 -0.7094 0.2038 0.0000 0.0000 0.0000 + 3 0.0000 0.0000 1.2325 0.0000 0.0000 0.0000 + 4 0.2043 0.2043 4.0277 0.0000 0.0000 0.0000 + 5 0.0000 0.0000 0.0000 0.0000 -1.3107 -1.5725 + 6 0.0000 0.0000 0.0000 0.0000 1.5725 -1.3107 + 7 0.0000 0.0000 0.0000 0.0000 -1.3250 1.5959 + 8 0.0000 0.0000 0.0000 0.0000 1.5959 1.3250 + 9 0.0000 0.0000 -3.6041 0.0000 0.0000 0.0000 + 10 0.0000 0.0000 -0.2227 0.0000 0.0000 0.0000 + <0|del|b> * + <0|del|b> * + Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss) + state XX YY ZZ R(velocity) E-M Angle + 1 0.0000 0.0000 0.0000 0.0000 90.00 + 2 0.0000 0.0000 0.0000 0.0000 90.00 + 3 0.0000 0.0000 0.0000 0.0000 90.00 + 4 0.0000 0.0000 0.0000 0.0000 90.00 + 5 0.0000 0.0000 0.0000 0.0000 90.00 + 6 0.0000 0.0000 0.0000 0.0000 90.00 + 7 0.0000 0.0000 0.0000 0.0000 90.00 + 8 0.0000 0.0000 0.0000 0.0000 90.00 + 9 0.0000 0.0000 0.0000 0.0000 90.00 + 10 0.0000 0.0000 0.0000 0.0000 90.00 + 1/2[<0|r|b>* + (<0|rxdel|b>*)*] + Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss) + state XX YY ZZ R(length) + 1 0.0000 0.0000 0.0000 0.0000 + 2 0.0000 0.0000 0.0000 0.0000 + 3 0.0000 0.0000 0.0000 0.0000 + 4 0.0000 0.0000 0.0000 0.0000 + 5 -1067.3694 1067.3688 0.0000 -0.0002 + 6 1067.3688 -1067.3694 0.0000 -0.0002 + 7 0.0000 0.0000 0.0000 0.0000 + 8 0.0000 0.0000 0.0000 0.0000 + 9 0.0000 0.0000 0.0000 0.0000 + 10 0.0000 0.0000 0.0000 0.0000 + 1/2[<0|del|b>* + (<0|r|b>*)*] (Au) + state X Y Z Dip. S. Osc.(frdel) + 1 0.0000 0.0000 -0.3757 0.3757 0.2505 + 2 0.0000 0.0000 0.0000 0.0000 0.0000 + 3 0.0000 0.0000 0.0723 -0.0723 -0.0482 + 4 0.0000 0.0000 0.0000 0.0000 0.0000 + 5 -0.3551 -0.5111 0.0000 0.8661 0.5774 + 6 -0.5111 -0.3551 0.0000 0.8661 0.5774 + 7 0.0000 0.0000 0.0000 0.0000 0.0000 + 8 0.0000 0.0000 0.0000 0.0000 0.0000 + 9 0.0000 0.0000 -0.6296 0.6296 0.4197 + 10 0.0000 0.0000 0.0071 -0.0071 -0.0047 + + Excitation energies and oscillator strengths: + + Excited state symmetry could not be determined. + Excited State 1: Singlet-?Sym 5.1728 eV 239.69 nm f=3.0946 =0.000 + 1 -> 2 0.69142 + 1 -> 4 -0.14108 + + Excited state symmetry could not be determined. + Excited State 2: Singlet-?Sym 10.5163 eV 117.90 nm f=0.0000 =0.000 + 1 -> 3 0.70639 + + Excited state symmetry could not be determined. + Excited State 3: Singlet-?Sym 11.9524 eV 103.73 nm f=0.0506 =0.000 + 1 -> 2 0.13919 + 1 -> 4 0.69226 + + Excited state symmetry could not be determined. + Excited State 4: Singlet-?Sym 15.5838 eV 79.56 nm f=0.0000 =0.000 + 1 -> 5 0.70638 + + Excited state symmetry could not be determined. + Excited State 5: Singlet-?Sym 15.9362 eV 77.80 nm f=0.8775 =0.000 + 1 -> 6 0.70427 + + Excited state symmetry could not be determined. + Excited State 6: Singlet-?Sym 15.9362 eV 77.80 nm f=0.8775 =0.000 + 1 -> 7 -0.70427 + + Excited state symmetry could not be determined. + Excited State 7: Singlet-?Sym 15.9828 eV 77.57 nm f=0.0000 =0.000 + 1 -> 8 0.65878 + 1 -> 9 -0.25686 + + Excited state symmetry could not be determined. + Excited State 8: Singlet-?Sym 15.9828 eV 77.57 nm f=0.0000 =0.000 + 1 -> 8 0.25686 + 1 -> 9 0.65878 + + Excited state symmetry could not be determined. + Excited State 9: Singlet-?Sym 16.9897 eV 72.98 nm f=0.6379 =0.000 + 1 -> 10 0.70509 + + Excited state symmetry could not be determined. + Excited State 10: Singlet-?Sym 33.1585 eV 37.39 nm f=0.0410 =0.000 + 1 -> 11 0.70639 + This state for optimization and/or second-order correction. + Total Energy, E(CIS) = 0.419925232685 + Copying the excited state density for this state as the 1-particle RhoCI density. + SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 10 LETran= 190. + Leave Link 914 at Fri Dec 4 13:23:18 2020, MaxMem= 33554432 cpu: 0.6 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) + Windowed orbitals will be sorted by symmetry type. + Range of M.O.s used for correlation: 1 70 + NBasis= 70 NAE= 1 NBE= 1 NFC= 0 NFV= 0 + NROrb= 70 NOA= 1 NOB= 1 NVA= 69 NVB= 69 + + **** Warning!!: The largest alpha MO coefficient is 0.12341890D+02 + + Leave Link 801 at Fri Dec 4 13:23:18 2020, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe) + Closed-shell transformation, MDV= 33554432 ITran=4 ISComp=1. + Semi-Direct transformation. + ModeAB= 4 MOrb= 1 LenV= 33277191 + LASXX= 166635 LTotXX= 166635 LenRXX= 340516 + LTotAB= 173881 MaxLAS= 164710 LenRXY= 0 + NonZer= 507151 LenScr= 1441792 LnRSAI= 164710 + LnScr1= 720896 LExtra= 0 Total= 2667914 + MaxDsk= -1 SrtSym= T ITran= 4 + DoSDTr: NPSUse= 1 + JobTyp=0 Pass 1: I= 1 to 1. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Complete sort for second half transformation. + Second half transformation complete. + Spin components of T(2) and E(2): + alpha-alpha T2 = 0.0000000000D+00 E2= 0.0000000000D+00 + alpha-beta T2 = 0.3896771812D+00 E2= -0.1411792494D+00 + beta-beta T2 = 0.0000000000D+00 E2= 0.0000000000D+00 + ANorm= 0.1178845699D+01 + E2 = -0.1411792494D+00 EUMP2 = -0.93980798406372D+00 + Leave Link 804 at Fri Dec 4 13:23:18 2020, MaxMem= 33554432 cpu: 0.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe) + CIDS: MDV= 33554432. + IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0 + Using DD3R+UMP44R for 1st iteration, S=T. + Using DD4RQ for 2nd and later iterations. + Keep R2 and R3 ints in memory in canonical form, NReq=8119048. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 2485 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Coupled Cluster theory with single and double substitutions + =========================================================== + Iterations= 50 Convergence= 0.100D-07 + Iteration Nr. 1 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + MP4(R+Q)= 0.55014332D-01 + Maximum subspace dimension= 5 + Norm of the A-vectors is 2.6239800D-01 conv= 1.00D-06. + RLE energy= -0.1823989743 + E3= -0.87716848D-01 EUMP3= -0.10275248319D+01 + E4(DQ)= -0.32171790D-01 UMP4(DQ)= -0.10596966217D+01 + E4(SDQ)= -0.49953803D-01 UMP4(SDQ)= -0.10774786352D+01 + VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: + DE(Corr)= -0.17308969 E(Corr)= -0.97171842936 + NORM(A)= 0.13704874D+01 + Iteration Nr. 2 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Norm of the A-vectors is 1.1004536D-01 conv= 1.00D-06. + RLE energy= -0.2205046984 + DE(Corr)= -0.20803931 E(CORR)= -1.0066680455 Delta=-3.49D-02 + NORM(A)= 0.15002452D+01 + Iteration Nr. 3 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Norm of the A-vectors is 1.3522493D-01 conv= 1.00D-06. + RLE energy= -0.1824656288 + DE(Corr)= -0.19487459 E(CORR)= -0.99350332592 Delta= 1.32D-02 + NORM(A)= 0.13503169D+01 + Iteration Nr. 4 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Norm of the A-vectors is 1.0953441D-01 conv= 1.00D-06. + RLE energy= -0.2068227616 + DE(Corr)= -0.20362708 E(CORR)= -1.0022558140 Delta=-8.75D-03 + NORM(A)= 0.14446348D+01 + Iteration Nr. 5 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Norm of the A-vectors is 3.4282532D-02 conv= 1.00D-06. + RLE energy= -0.2004942445 + DE(Corr)= -0.20047425 E(CORR)= -0.99910298611 Delta= 3.15D-03 + NORM(A)= 0.14187618D+01 + Iteration Nr. 6 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Norm of the A-vectors is 5.5256359D-03 conv= 1.00D-06. + RLE energy= -0.2013934915 + DE(Corr)= -0.20150752 E(CORR)= -1.0001362511 Delta=-1.03D-03 + NORM(A)= 0.14224243D+01 + Iteration Nr. 7 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Norm of the A-vectors is 3.3037998D-05 conv= 1.00D-06. + RLE energy= -0.2013806048 + DE(Corr)= -0.20139371 E(CORR)= -1.0000224426 Delta= 1.14D-04 + NORM(A)= 0.14223787D+01 + Iteration Nr. 8 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Norm of the A-vectors is 9.9703054D-05 conv= 1.00D-06. + RLE energy= -0.2013986958 + DE(Corr)= -0.20139969 E(CORR)= -1.0000284292 Delta=-5.99D-06 + NORM(A)= 0.14224494D+01 + Iteration Nr. 9 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Norm of the A-vectors is 1.4151446D-05 conv= 1.00D-06. + RLE energy= -0.2013958472 + DE(Corr)= -0.20139581 E(CORR)= -1.0000245472 Delta= 3.88D-06 + NORM(A)= 0.14224387D+01 + Iteration Nr. 10 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Norm of the A-vectors is 3.6757714D-06 conv= 1.00D-06. + RLE energy= -0.2013963820 + DE(Corr)= -0.20139653 E(CORR)= -1.0000252615 Delta=-7.14D-07 + NORM(A)= 0.14224409D+01 + Iteration Nr. 11 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Norm of the A-vectors is 3.0876780D-07 conv= 1.00D-06. + RLE energy= -0.2013964234 + DE(Corr)= -0.20139643 E(CORR)= -1.0000251680 Delta= 9.35D-08 + NORM(A)= 0.14224410D+01 + Iteration Nr. 12 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Norm of the A-vectors is 7.7223324D-08 conv= 1.00D-06. + RLE energy= -0.2013964206 + DE(Corr)= -0.20139642 E(CORR)= -1.0000251585 Delta= 9.47D-09 + NORM(A)= 0.14224410D+01 + CI/CC converged in 12 iterations to DelEn= 9.47D-09 Conv= 1.00D-08 ErrA1= 7.72D-08 Conv= 1.00D-06 + Dominant configurations: + *********************** + Spin Case I J A B Value + AA 1 3 0.170461D+00 + ABAB 1 1 2 2 -0.955984D+00 + ABAB 1 1 2 4 -0.146831D+00 + ABAB 1 1 4 2 -0.146831D+00 + Largest amplitude= 9.56D-01 + + Z-AMPLITUDE ITERATIONS + + + ====================================== + + EOM-CCSD + + ====================================== + + Processing Closed Shell Singlets + + ***************************************************** + Starting Irrep 1 + Dimension of the space: + Singles AA= 69, Singles BB= 69, Doubles AA= 0, + Doubles AB= 4761, Doubles BB= 0, Total= 4830 + EnOnly = T DoTwo = F, DoSame = F, DoRgt = T, DoLft = F, DoTrip = F, + MSek = 10, InMSek = 10, MConv = 10, MaxMI = 200, Conv = 1.00D-05 + + Right Eigenvector. + + Vector Nr. 1 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 2 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 3 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 4 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 5 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 6 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 7 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 8 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 9 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 10 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 10, NOld= 0, NNew= 10 + Right eigenvalues (eV) at iteration 1 + Root 1 = 10.758352925479 + Root 2 = 15.592128443641 + Root 3 = 17.604803018688 + Root 4 = 20.841519853871 + Root 5 = 21.218942049789 + Root 6 = 21.218942049789 + Root 7 = 21.278153244440 + Root 8 = 21.278153244440 + Root 9 = 22.345648328099 + Root 10 = 38.790183800141 + Right complex eigenvalues found among the MSek states: 4 + Norms of the Right Residuals + Root I= 1 Norm= 3.84D-01 Max= 6.54D-02 + Root I= 2 Norm= 4.74D-01 Max= 1.91D-01 + Root I= 3 Norm= 4.83D-01 Max= 1.35D-01 + Root I= 4 Norm= 3.67D-01 Max= 1.62D-01 + Root I= 5 Norm= 4.26D-01 Max= 2.09D-01 + Root I= 6 Norm= 4.26D-01 Max= 1.58D-01 + Root I= 7 Norm= 3.94D-01 Max= 1.83D-01 + Root I= 8 Norm= 3.94D-01 Max= 1.45D-01 + Root I= 9 Norm= 4.07D-01 Max= 1.63D-01 + Root I= 10 Norm= 5.95D-01 Max= 2.12D-01 + Root I= 11 Norm= 9.83D-01 Max= 7.23D-01 + Root I= 12 Norm= 9.83D-01 Max= 8.84D-01 + Root I= 13 Norm= 9.03D-01 Max= 6.75D-01 + Root I= 14 Norm= 9.03D-01 Max= 7.95D-01 + New vectors created: 14 + + Right Eigenvector. + + Vector Nr. 11 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 12 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 13 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 14 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 15 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 16 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 17 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 18 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 19 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 20 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 21 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 22 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 23 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 24 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 24, NOld= 10, NNew= 14 + Right eigenvalues (eV) at iteration 2 + Root 1 = 9.445700679828 + Root 2 = 11.605518124569 + Root 3 = 12.878937567130 + Root 4 = 13.268391278672 + Root 5 = 16.338058419762 + Root 6 = 16.453248210173 + Root 7 = 16.453248210173 + Root 8 = 16.603633434229 + Root 9 = 16.603633434229 + Root 10 = 20.095152323595 + Right complex eigenvalues found among the MSek states: 4 + Norms of the Right Residuals + Root I= 1 Norm= 1.17D-01 Max= 2.08D-02 + Root I= 2 Norm= 5.73D-01 Max= 1.76D-01 + Root I= 3 Norm= 1.08D-01 Max= 3.27D-02 + Root I= 4 Norm= 1.29D-01 Max= 8.02D-02 + Root I= 5 Norm= 1.52D-01 Max= 4.36D-02 + Root I= 6 Norm= 1.08D-01 Max= 4.72D-02 + Root I= 7 Norm= 1.08D-01 Max= 3.81D-02 + Root I= 8 Norm= 1.03D-01 Max= 4.63D-02 + Root I= 9 Norm= 1.03D-01 Max= 4.49D-02 + Root I= 10 Norm= 3.18D-01 Max= 1.42D-01 + Root I= 11 Norm= 6.78D-01 Max= 3.76D-01 + Root I= 12 Norm= 6.78D-01 Max= 3.80D-01 + Root I= 13 Norm= 6.46D-01 Max= 3.54D-01 + Root I= 14 Norm= 6.46D-01 Max= 3.74D-01 + New vectors created: 14 + + Right Eigenvector. + + Vector Nr. 25 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 26 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 27 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 28 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 29 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 30 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 31 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 32 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 33 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 34 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 35 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 36 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 37 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 38 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 38, NOld= 24, NNew= 14 + Right eigenvalues (eV) at iteration 3 + Root 1 = 9.389206954207 + Root 2 = 11.582040161866 + Root 3 = 12.869267836763 + Root 4 = 12.921587764973 + Root 5 = 16.076956638067 + Root 6 = 16.270996841391 + Root 7 = 16.270996841391 + Root 8 = 16.403824726383 + Root 9 = 16.403824726383 + Root 10 = 16.606387843637 + Right complex eigenvalues found among the MSek states: 4 + Norms of the Right Residuals + Root I= 1 Norm= 1.26D-02 Max= 2.47D-03 + Root I= 2 Norm= 4.85D-01 Max= 1.61D-01 + Root I= 3 Norm= 1.33D-02 Max= 3.48D-03 + Root I= 4 Norm= 1.44D-01 Max= 4.25D-02 + Root I= 5 Norm= 3.27D-02 Max= 6.61D-03 + Root I= 6 Norm= 2.13D-02 Max= 5.33D-03 + Root I= 7 Norm= 2.13D-02 Max= 5.45D-03 + Root I= 8 Norm= 2.13D-02 Max= 5.47D-03 + Root I= 9 Norm= 2.13D-02 Max= 5.80D-03 + Root I= 10 Norm= 1.77D-01 Max= 5.58D-02 + Root I= 11 Norm= 6.65D-01 Max= 3.78D-01 + Root I= 12 Norm= 6.65D-01 Max= 3.41D-01 + Root I= 13 Norm= 6.29D-01 Max= 3.38D-01 + Root I= 14 Norm= 6.29D-01 Max= 3.59D-01 + New vectors created: 14 + + Right Eigenvector. + + Vector Nr. 39 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 40 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 41 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 42 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 43 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 44 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 45 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 46 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 47 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 48 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 49 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 50 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 51 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 52 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 52, NOld= 38, NNew= 14 + Right eigenvalues (eV) at iteration 4 + Root 1 = 9.387881811235 + Root 2 = 9.575351963142 + Root 3 = 12.871859749460 + Root 4 = 12.891598131104 + Root 5 = 16.063008096509 + Root 6 = 16.246568993555 + Root 7 = 16.246568993555 + Root 8 = 16.311742364249 + Root 9 = 16.380114124816 + Root 10 = 16.380114124816 + Right complex eigenvalues found among the MSek states: 4 + Norms of the Right Residuals + Root I= 1 Norm= 1.55D-03 Max= 3.43D-04 + Root I= 2 Norm= 1.37D-01 Max= 2.73D-02 + Root I= 3 Norm= 1.68D-03 Max= 2.87D-04 + Root I= 4 Norm= 1.31D-02 Max= 2.34D-03 + Root I= 5 Norm= 8.34D-03 Max= 1.79D-03 + Root I= 6 Norm= 4.85D-03 Max= 1.09D-03 + Root I= 7 Norm= 4.85D-03 Max= 1.04D-03 + Root I= 8 Norm= 3.57D-02 Max= 7.64D-03 + Root I= 9 Norm= 5.72D-03 Max= 1.20D-03 + Root I= 10 Norm= 5.72D-03 Max= 1.29D-03 + Root I= 11 Norm= 6.42D-01 Max= 3.65D-01 + Root I= 12 Norm= 6.42D-01 Max= 3.31D-01 + Root I= 13 Norm= 7.40D-01 Max= 4.04D-01 + Root I= 14 Norm= 7.40D-01 Max= 3.99D-01 + New vectors created: 14 + + Right Eigenvector. + + Vector Nr. 53 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 54 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 55 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 56 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 57 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 58 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 59 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 60 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 61 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 62 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 63 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 64 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 65 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 66 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 66, NOld= 52, NNew= 14 + Right eigenvalues (eV) at iteration 5 + Root 1 = 9.387752191534 + Root 2 = 9.398669138451 + Root 3 = 12.872427359421 + Root 4 = 12.881226797642 + Root 5 = 16.055715993709 + Root 6 = 16.244668974735 + Root 7 = 16.244668974735 + Root 8 = 16.290721984883 + Root 9 = 16.378226475779 + Root 10 = 16.378226475779 + Right complex eigenvalues found among the MSek states: 4 + Norms of the Right Residuals + Root I= 1 Norm= 2.34D-04 Max= 4.54D-05 + Root I= 2 Norm= 1.95D-02 Max= 4.13D-03 + Root I= 3 Norm= 2.33D-04 Max= 4.20D-05 + Root I= 4 Norm= 2.21D-03 Max= 6.66D-04 + Root I= 5 Norm= 1.55D-03 Max= 3.67D-04 + Root I= 6 Norm= 8.34D-04 Max= 1.36D-04 + Root I= 7 Norm= 8.34D-04 Max= 1.35D-04 + Root I= 8 Norm= 9.66D-03 Max= 2.21D-03 + Root I= 9 Norm= 8.09D-04 Max= 1.45D-04 + Root I= 10 Norm= 8.09D-04 Max= 1.44D-04 + Root I= 11 Norm= 6.52D-01 Max= 3.52D-01 + Root I= 12 Norm= 6.52D-01 Max= 3.69D-01 + Root I= 13 Norm= 6.23D-01 Max= 3.51D-01 + Root I= 14 Norm= 6.23D-01 Max= 3.51D-01 + New vectors created: 14 + + Right Eigenvector. + + Vector Nr. 67 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 68 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 69 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 70 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 71 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 72 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 73 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 74 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 75 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 76 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 77 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 78 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 79 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 80 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 80, NOld= 66, NNew= 14 + Right eigenvalues (eV) at iteration 6 + Root 1 = 9.387743498529 + Root 2 = 9.394416991890 + Root 3 = 12.872484310093 + Root 4 = 12.880833392495 + Root 5 = 16.055485155073 + Root 6 = 16.244547635245 + Root 7 = 16.244547635245 + Root 8 = 16.280836004915 + Root 9 = 16.378123657747 + Root 10 = 16.378123657747 + Norms of the Right Residuals + Root I= 1 Norm= 3.33D-05 Max= 6.81D-06 + Root I= 2 Norm= 2.49D-03 Max= 4.70D-04 + Root I= 3 Norm= 4.16D-05 Max= 1.05D-05 + Root I= 4 Norm= 3.25D-04 Max= 7.32D-05 + Root I= 5 Norm= 2.53D-04 Max= 4.26D-05 + Root I= 6 Norm= 6.60D-05 Max= 1.16D-05 + Root I= 7 Norm= 6.60D-05 Max= 1.28D-05 + Root I= 8 Norm= 1.89D-03 Max= 4.81D-04 + Root I= 9 Norm= 6.89D-05 Max= 1.54D-05 + Root I= 10 Norm= 6.89D-05 Max= 1.52D-05 + New vectors created: 10 + + Right Eigenvector. + + Vector Nr. 81 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 82 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 83 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 84 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 85 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 86 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 87 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 88 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 89 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 90 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 90, NOld= 80, NNew= 10 + Right eigenvalues (eV) at iteration 7 + Root 1 = 9.387742667731 + Root 2 = 9.394367030552 + Root 3 = 12.872490655955 + Root 4 = 12.880822759264 + Root 5 = 16.055472320051 + Root 6 = 16.244547271487 + Root 7 = 16.244547271487 + Root 8 = 16.280388726272 + Root 9 = 16.378132244507 + Root 10 = 16.378132244507 + Norms of the Right Residuals + Root I= 1 Norm= 3.09D-06 Max= 4.66D-07 + Root I= 2 Norm= 3.21D-04 Max= 7.50D-05 + Root I= 3 Norm= 4.23D-06 Max= 7.40D-07 + Root I= 4 Norm= 3.78D-05 Max= 6.31D-06 + Root I= 5 Norm= 2.27D-05 Max= 3.91D-06 + Root I= 6 Norm= 7.46D-06 Max= 1.50D-06 + Root I= 7 Norm= 7.46D-06 Max= 1.45D-06 + Root I= 8 Norm= 2.67D-04 Max= 5.30D-05 + Root I= 9 Norm= 1.82D-05 Max= 3.82D-06 + Root I= 10 Norm= 1.78D-05 Max= 3.46D-06 + New vectors created: 9 + + Right Eigenvector. + + Vector Nr. 91 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 92 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 93 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 94 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 95 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 96 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 97 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 98 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 99 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 99, NOld= 90, NNew= 9 + Right eigenvalues (eV) at iteration 8 + Root 1 = 9.387742642424 + Root 2 = 9.394387612505 + Root 3 = 12.872490351819 + Root 4 = 12.880820532478 + Root 5 = 16.055469042234 + Root 6 = 16.244547957212 + Root 7 = 16.244547957212 + Root 8 = 16.280395615222 + Root 9 = 16.378134278246 + Root 10 = 16.378134279755 + Norms of the Right Residuals + Root I= 1 Norm= 8.69D-07 Max= 1.81D-07 + Root I= 2 Norm= 3.65D-05 Max= 7.00D-06 + Root I= 3 Norm= 3.74D-07 Max= 8.15D-08 + Root I= 4 Norm= 3.60D-06 Max= 6.42D-07 + Root I= 5 Norm= 1.62D-06 Max= 2.79D-07 + Root I= 6 Norm= 8.24D-07 Max= 1.19D-07 + Root I= 7 Norm= 8.65D-07 Max= 1.02D-07 + Root I= 8 Norm= 2.74D-05 Max= 5.62D-06 + Root I= 9 Norm= 2.29D-06 Max= 4.30D-07 + Root I= 10 Norm= 2.29D-06 Max= 4.19D-07 + New vectors created: 7 + + Right Eigenvector. + + Vector Nr. 100 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 101 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 102 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 103 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 104 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 105 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 106 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 106, NOld= 99, NNew= 7 + Right eigenvalues (eV) at iteration 9 + Root 1 = 9.387742647998 + Root 2 = 9.394388414698 + Root 3 = 12.872490360972 + Root 4 = 12.880820766172 + Root 5 = 16.055468758160 + Root 6 = 16.244547867076 + Root 7 = 16.244547867703 + Root 8 = 16.280398346939 + Root 9 = 16.378134317316 + Root 10 = 16.378134318718 + Norms of the Right Residuals + Root I= 1 Norm= 8.12D-07 Max= 1.30D-07 + Root I= 2 Norm= 3.88D-06 Max= 1.15D-06 + Root I= 3 Norm= 3.27D-07 Max= 5.43D-08 + Root I= 4 Norm= 3.31D-06 Max= 5.88D-07 + Root I= 5 Norm= 2.24D-07 Max= 2.92D-08 + Root I= 6 Norm= 2.63D-07 Max= 3.21D-08 + Root I= 7 Norm= 2.22D-07 Max= 2.91D-08 + Root I= 8 Norm= 4.15D-06 Max= 7.18D-07 + Root I= 9 Norm= 3.77D-07 Max= 5.32D-08 + Root I= 10 Norm= 3.89D-07 Max= 4.79D-08 + New vectors created: 5 + + Right Eigenvector. + + Vector Nr. 107 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 108 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 109 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 110 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 111 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 111, NOld= 106, NNew= 5 + Right eigenvalues (eV) at iteration 10 + Root 1 = 9.387742647998 + Root 2 = 9.394388293635 + Root 3 = 12.872490360972 + Root 4 = 12.880820774706 + Root 5 = 16.055468758161 + Root 6 = 16.244547863677 + Root 7 = 16.244547864401 + Root 8 = 16.280398421545 + Root 9 = 16.378134339170 + Root 10 = 16.378134340152 + Norms of the Right Residuals + Root I= 1 Norm= 8.12D-07 Max= 1.30D-07 + Root I= 2 Norm= 3.11D-06 Max= 7.65D-07 + Root I= 3 Norm= 3.27D-07 Max= 5.43D-08 + Root I= 4 Norm= 3.19D-06 Max= 4.96D-07 + Root I= 5 Norm= 2.24D-07 Max= 2.92D-08 + Root I= 6 Norm= 1.83D-07 Max= 2.72D-08 + Root I= 7 Norm= 2.00D-07 Max= 2.87D-08 + Root I= 8 Norm= 8.07D-07 Max= 1.30D-07 + Root I= 9 Norm= 1.92D-07 Max= 3.59D-08 + Root I= 10 Norm= 1.67D-07 Max= 2.23D-08 + New vectors created: 4 + + Right Eigenvector. + + Vector Nr. 112 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 113 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 114 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 115 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 115, NOld= 111, NNew= 4 + Right eigenvalues (eV) at iteration 11 + Root 1 = 9.387742647998 + Root 2 = 9.394388293635 + Root 3 = 12.872490360972 + Root 4 = 12.880820774706 + Root 5 = 16.055468758161 + Root 6 = 16.244547858130 + Root 7 = 16.244547859810 + Root 8 = 16.280398421545 + Root 9 = 16.378134332263 + Root 10 = 16.378134333775 + Norms of the Right Residuals + Root I= 1 Norm= 8.12D-07 Max= 1.30D-07 + Root I= 2 Norm= 3.11D-06 Max= 7.65D-07 + Root I= 3 Norm= 3.27D-07 Max= 5.43D-08 + Root I= 4 Norm= 3.19D-06 Max= 4.96D-07 + Root I= 5 Norm= 2.24D-07 Max= 2.92D-08 + Root I= 6 Norm= 1.69D-07 Max= 2.89D-08 + Root I= 7 Norm= 1.65D-07 Max= 1.97D-08 + Root I= 8 Norm= 8.07D-07 Max= 1.30D-07 + Root I= 9 Norm= 1.89D-07 Max= 2.46D-08 + Root I= 10 Norm= 1.91D-07 Max= 2.56D-08 + New vectors created: 4 + + Right Eigenvector. + + Vector Nr. 116 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 117 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 118 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 119 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 119, NOld= 115, NNew= 4 + Right eigenvalues (eV) at iteration 12 + Root 1 = 9.387742647998 + Root 2 = 9.394388293635 + Root 3 = 12.872490360972 + Root 4 = 12.880820774706 + Root 5 = 16.055468758161 + Root 6 = 16.244547857111 + Root 7 = 16.244547858751 + Root 8 = 16.280398421545 + Root 9 = 16.378134333688 + Root 10 = 16.378134333688 + Norms of the Right Residuals + Root I= 1 Norm= 8.12D-07 Max= 1.30D-07 + Root I= 2 Norm= 3.11D-06 Max= 7.65D-07 + Root I= 3 Norm= 3.27D-07 Max= 5.43D-08 + Root I= 4 Norm= 3.19D-06 Max= 4.96D-07 + Root I= 5 Norm= 2.24D-07 Max= 2.92D-08 + Root I= 6 Norm= 1.65D-07 Max= 2.71D-08 + Root I= 7 Norm= 1.60D-07 Max= 1.94D-08 + Root I= 8 Norm= 8.07D-07 Max= 1.30D-07 + Root I= 9 Norm= 1.54D-07 Max= 1.98D-08 + Root I= 10 Norm= 1.63D-07 Max= 2.64D-08 + New vectors created: 1 + + Right Eigenvector. + + Vector Nr. 120 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 120, NOld= 119, NNew= 1 + Right eigenvalues (eV) at iteration 13 + Root 1 = 9.387742647998 + Root 2 = 9.394388293635 + Root 3 = 12.872490360972 + Root 4 = 12.880820774706 + Root 5 = 16.055468758161 + Root 6 = 16.244547857127 + Root 7 = 16.244547858757 + Root 8 = 16.280398421545 + Root 9 = 16.378134333721 + Root 10 = 16.378134333721 + Norms of the Right Residuals + Root I= 1 Norm= 8.12D-07 Max= 1.30D-07 + Root I= 2 Norm= 3.11D-06 Max= 7.65D-07 + Root I= 3 Norm= 3.27D-07 Max= 5.43D-08 + Root I= 4 Norm= 3.19D-06 Max= 4.96D-07 + Root I= 5 Norm= 2.24D-07 Max= 2.92D-08 + Root I= 6 Norm= 1.64D-07 Max= 2.74D-08 + Root I= 7 Norm= 1.59D-07 Max= 1.93D-08 + Root I= 8 Norm= 8.07D-07 Max= 1.30D-07 + Root I= 9 Norm= 1.35D-07 Max= 1.82D-08 + Root I= 10 Norm= 1.69D-07 Max= 3.31D-08 + New vectors created: 1 + + Right Eigenvector. + + Vector Nr. 121 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 121, NOld= 120, NNew= 1 + Right eigenvalues (eV) at iteration 14 + Root 1 = 9.387742647998 + Root 2 = 9.394388293635 + Root 3 = 12.872490360972 + Root 4 = 12.880820774706 + Root 5 = 16.055468758161 + Root 6 = 16.244547857134 + Root 7 = 16.244547858757 + Root 8 = 16.280398421545 + Root 9 = 16.378134333064 + Root 10 = 16.378134333750 + Norms of the Right Residuals + Root I= 1 Norm= 8.12D-07 Max= 1.30D-07 + Root I= 2 Norm= 3.11D-06 Max= 7.65D-07 + Root I= 3 Norm= 3.27D-07 Max= 5.43D-08 + Root I= 4 Norm= 3.19D-06 Max= 4.96D-07 + Root I= 5 Norm= 2.24D-07 Max= 2.92D-08 + Root I= 6 Norm= 1.64D-07 Max= 2.74D-08 + Root I= 7 Norm= 1.59D-07 Max= 1.93D-08 + Root I= 8 Norm= 8.07D-07 Max= 1.30D-07 + Root I= 9 Norm= 2.07D-07 Max= 3.00D-08 + Root I= 10 Norm= 1.99D-07 Max= 2.65D-08 + New vectors created: 2 + + Right Eigenvector. + + Vector Nr. 122 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 123 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 123, NOld= 121, NNew= 2 + Right eigenvalues (eV) at iteration 15 + Root 1 = 9.387742647998 + Root 2 = 9.394388293635 + Root 3 = 12.872490360972 + Root 4 = 12.880820774706 + Root 5 = 16.055468758161 + Root 6 = 16.244547857140 + Root 7 = 16.244547858755 + Root 8 = 16.280398421545 + Root 9 = 16.378134332628 + Root 10 = 16.378134333786 + Norms of the Right Residuals + Root I= 1 Norm= 8.12D-07 Max= 1.30D-07 + Root I= 2 Norm= 3.11D-06 Max= 7.65D-07 + Root I= 3 Norm= 3.27D-07 Max= 5.43D-08 + Root I= 4 Norm= 3.19D-06 Max= 4.96D-07 + Root I= 5 Norm= 2.24D-07 Max= 2.92D-08 + Root I= 6 Norm= 1.64D-07 Max= 2.73D-08 + Root I= 7 Norm= 1.59D-07 Max= 1.93D-08 + Root I= 8 Norm= 8.07D-07 Max= 1.30D-07 + Root I= 9 Norm= 1.42D-07 Max= 2.19D-08 + Root I= 10 Norm= 1.37D-07 Max= 1.94D-08 + New vectors created: 0 + Final Eigenvalues for Irrep 1: + Root Hartree eV nm + 1 0.344993209317 9.387742647998 132.070288024398 + 2 0.345237432311 9.394388293635 131.976860724399 + 3 0.473055336949 12.872490360972 96.317172563521 + 4 0.473361474034 12.880820774706 96.254881354663 + 5 0.590027645800 16.055468758161 77.222402789692 + 6 0.596976175134 16.244547857140 76.323569379927 + 7 0.596976175194 16.244547858755 76.323569372341 + 8 0.598293659191 16.280398421545 76.155499596326 + 9 0.601885387991 16.378134332628 75.701044468175 + 10 0.601885388033 16.378134333786 75.701044462822 + + ============================================== + + EOM-CCSD transition properties + + ============================================== + + Excitation energies and oscillator strengths: + + ---------------------------------------------- + Excited State 1: Singlet-A 9.3877 eV 132.07 nm f=? + Right Eigenvector + Alpha Singles Amplitudes + I SymI A SymA Value + 1 1 2 1 -0.635094 + Beta Singles Amplitudes + I SymI A SymA Value + 1 1 2 1 -0.635094 + Alpha-Beta Doubles Amplitudes + I SymI J SymJ A SymA B SymB Value + 1 1 1 1 2 1 3 1 0.290394 + 1 1 1 1 3 1 2 1 0.290394 + + ---------------------------------------------- + Excited State 2: Singlet-A 9.3944 eV 131.98 nm f=? + Right Eigenvector + Alpha Singles Amplitudes + I SymI A SymA Value + 1 1 3 1 0.224405 + Beta Singles Amplitudes + I SymI A SymA Value + 1 1 3 1 0.224405 + Alpha-Beta Doubles Amplitudes + I SymI J SymJ A SymA B SymB Value + 1 1 1 1 2 1 2 1 -0.938613 + + ---------------------------------------------- + Excited State 3: Singlet-A 12.8725 eV 96.32 nm f=? + Right Eigenvector + Alpha Singles Amplitudes + I SymI A SymA Value + 1 1 2 1 -0.121546 + 1 1 4 1 0.495199 + Beta Singles Amplitudes + I SymI A SymA Value + 1 1 2 1 -0.121546 + 1 1 4 1 0.495199 + Alpha-Beta Doubles Amplitudes + I SymI J SymJ A SymA B SymB Value + 1 1 1 1 2 1 3 1 -0.468970 + 1 1 1 1 3 1 2 1 -0.468970 + + ---------------------------------------------- + Excited State 4: Singlet-A 12.8808 eV 96.25 nm f=? + Right Eigenvector + Alpha Singles Amplitudes + I SymI A SymA Value + 1 1 3 1 -0.476202 + Beta Singles Amplitudes + I SymI A SymA Value + 1 1 3 1 -0.476202 + Alpha-Beta Doubles Amplitudes + I SymI J SymJ A SymA B SymB Value + 1 1 1 1 2 1 2 1 -0.280723 + 1 1 1 1 2 1 4 1 0.453859 + 1 1 1 1 4 1 2 1 0.453859 + 1 1 1 1 4 1 4 1 0.157660 + + ---------------------------------------------- + Excited State 5: Singlet-A 16.0555 eV 77.22 nm f=? + Right Eigenvector + Alpha Singles Amplitudes + I SymI A SymA Value + 1 1 4 1 0.186376 + 1 1 10 1 -0.424562 + Beta Singles Amplitudes + I SymI A SymA Value + 1 1 4 1 0.186376 + 1 1 10 1 -0.424562 + Alpha-Beta Doubles Amplitudes + I SymI J SymJ A SymA B SymB Value + 1 1 1 1 2 1 3 1 0.194314 + 1 1 1 1 2 1 5 1 0.481389 + 1 1 1 1 3 1 2 1 0.194314 + 1 1 1 1 5 1 2 1 0.481389 + + ---------------------------------------------- + Excited State 6: Singlet-A 16.2445 eV 76.32 nm f=? + Right Eigenvector + Alpha Singles Amplitudes + I SymI A SymA Value + 1 1 8 1 0.104775 + 1 1 9 1 -0.487289 + Beta Singles Amplitudes + I SymI A SymA Value + 1 1 8 1 0.104775 + 1 1 9 1 -0.487289 + Alpha-Beta Doubles Amplitudes + I SymI J SymJ A SymA B SymB Value + 1 1 1 1 2 1 6 1 0.323833 + 1 1 1 1 2 1 7 1 0.372943 + 1 1 1 1 6 1 2 1 0.323833 + 1 1 1 1 7 1 2 1 0.372943 + + ---------------------------------------------- + Excited State 7: Singlet-A 16.2445 eV 76.32 nm f=? + Right Eigenvector + Alpha Singles Amplitudes + I SymI A SymA Value + 1 1 8 1 0.455719 + 1 1 9 1 0.201862 + Beta Singles Amplitudes + I SymI A SymA Value + 1 1 8 1 0.455719 + 1 1 9 1 0.201862 + Alpha-Beta Doubles Amplitudes + I SymI J SymJ A SymA B SymB Value + 1 1 1 1 2 1 6 1 -0.431100 + 1 1 1 1 2 1 7 1 0.241053 + 1 1 1 1 6 1 2 1 -0.431100 + 1 1 1 1 7 1 2 1 0.241053 + + ---------------------------------------------- + Excited State 8: Singlet-A 16.2804 eV 76.16 nm f=? + Right Eigenvector + Alpha Singles Amplitudes + I SymI A SymA Value + 1 1 3 1 0.184213 + 1 1 5 1 0.485487 + Beta Singles Amplitudes + I SymI A SymA Value + 1 1 3 1 0.184213 + 1 1 5 1 0.485487 + Alpha-Beta Doubles Amplitudes + I SymI J SymJ A SymA B SymB Value + 1 1 1 1 2 1 2 1 0.149104 + 1 1 1 1 2 1 4 1 0.207723 + 1 1 1 1 2 1 10 1 -0.409823 + 1 1 1 1 4 1 2 1 0.207723 + 1 1 1 1 10 1 2 1 -0.409823 + + ---------------------------------------------- + Excited State 9: Singlet-A 16.3781 eV 75.70 nm f=? + Right Eigenvector + Alpha Singles Amplitudes + I SymI A SymA Value + 1 1 6 1 -0.503331 + Beta Singles Amplitudes + I SymI A SymA Value + 1 1 6 1 -0.503331 + Alpha-Beta Doubles Amplitudes + I SymI J SymJ A SymA B SymB Value + 1 1 1 1 2 1 8 1 0.321078 + 1 1 1 1 2 1 9 1 0.366267 + 1 1 1 1 8 1 2 1 0.321078 + 1 1 1 1 9 1 2 1 0.366267 + + ---------------------------------------------- + Excited State 10: Singlet-A 16.3781 eV 75.70 nm f=? + Right Eigenvector + Alpha Singles Amplitudes + I SymI A SymA Value + 1 1 6 1 0.277094 + 1 1 7 1 0.421925 + Beta Singles Amplitudes + I SymI A SymA Value + 1 1 6 1 0.277094 + 1 1 7 1 0.421925 + Alpha-Beta Doubles Amplitudes + I SymI J SymJ A SymA B SymB Value + 1 1 1 1 2 1 8 1 0.165061 + 1 1 1 1 2 1 9 1 -0.458255 + 1 1 1 1 8 1 2 1 0.165061 + 1 1 1 1 9 1 2 1 -0.458255 + Total Energy, E(EOM-CCSD) = -0.398139770457 + SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=2 NState= 10 LETran= 350. + Discarding MO integrals. + Leave Link 913 at Fri Dec 4 13:24:20 2020, MaxMem= 33554432 cpu: 8.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l108.exe) + Variable Step Value + -------- ---- ----------- + 1 66 7.180959 + Leave Link 108 at Fri Dec 4 13:24:20 2020, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe) + --------------------------------------------------------------------------------------------------- + Z-MATRIX (ANGSTROMS AND DEGREES) + CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J + --------------------------------------------------------------------------------------------------- + 1 1 H + 2 2 H 1 3.800000( 1) + --------------------------------------------------------------------------------------------------- + Z-Matrix orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 0.000000 0.000000 3.800000 + --------------------------------------------------------------------- + Symmetry turned off by external request. + Stoichiometry H2 + Framework group D*H[C*(H.H)] + Deg. of freedom 1 + Full point group D*H NOp 8 + Rotational constants (GHZ): 0.0000000 69.4536150 69.4536150 + Leave Link 202 at Fri Dec 4 13:24:20 2020, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) + Standard basis: CC-pVQZ (6D, 10F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + 70 basis functions, 74 primitive gaussians, 70 cartesian basis functions + 1 alpha electrons 1 beta electrons + nuclear repulsion energy 0.1392571602 Hartrees. + IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 + IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 + NAtoms= 2 NActive= 2 NUniq= 2 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 1 integral format. + Two-electron integral symmetry is turned off. + Leave Link 301 at Fri Dec 4 13:24:21 2020, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + NBasis= 70 RedAO= T EigKep= 1.79D-03 NBF= 70 + NBsUse= 70 1.00D-06 EigRej= -1.00D+00 NBFU= 70 + Leave Link 302 at Fri Dec 4 13:24:21 2020, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l308.exe) + Leave Link 308 at Fri Dec 4 13:24:21 2020, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Fri Dec 4 13:24:21 2020, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) + Initial guess from the checkpoint file: "./Gau-33080.chk" + B after Tr= 0.000000 0.000000 0.047243 + Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. + Guess basis will be translated and rotated to current coordinates. + JPrj=2 DoOrth=T DoCkMO=T. + Generating alternative initial guess. + ExpMin= 8.99D-02 ExpMax= 8.26D+01 ExpMxC= 8.26D+01 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 + Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + DSYEVD-2 returned Info= 141 IAlg= 4 N= 70 NDim= 70 NE2= 479198 trying DSYEV. + Harris En=-0.934225956166165 + Leave Link 401 at Fri Dec 4 13:24:21 2020, MaxMem= 33554432 cpu: 0.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe) + Closed shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + Two-electron integral symmetry not used. + Keep R1 ints in memory in canonical form, NReq=5071136. + IVT= 34094 IEndB= 34094 NGot= 33554432 MDV= 30431484 + LenX= 30431484 LenY= 30426143 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 2485 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + + Cycle 1 Pass 1 IDiag 1: + E=-0.796928629553135 + DIIS: error= 1.03D-04 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin=-0.796928629553135 IErMin= 1 ErrMin= 1.03D-04 + ErrMax= 1.03D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.95D-07 BMatP= 1.95D-07 + IDIUse=3 WtCom= 9.99D-01 WtEn= 1.03D-03 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 1.174 Goal= None Shift= 0.000 + RMSDP=2.81D-05 MaxDP=4.58D-04 OVMax= 5.81D-04 + + Cycle 2 Pass 1 IDiag 1: + E=-0.796929203599962 Delta-E= -0.000000574047 Rises=F Damp=F + DIIS: error= 1.76D-05 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin=-0.796929203599962 IErMin= 2 ErrMin= 1.76D-05 + ErrMax= 1.76D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.03D-09 BMatP= 1.95D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.197D+00 0.120D+01 + Coeff: -0.197D+00 0.120D+01 + Gap= 0.153 Goal= None Shift= 0.000 + RMSDP=6.66D-06 MaxDP=1.20D-04 DE=-5.74D-07 OVMax= 1.43D-04 + + Cycle 3 Pass 1 IDiag 1: + E=-0.796929228374377 Delta-E= -0.000000024774 Rises=F Damp=F + DIIS: error= 1.71D-06 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin=-0.796929228374377 IErMin= 3 ErrMin= 1.71D-06 + ErrMax= 1.71D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.87D-11 BMatP= 7.03D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.231D-01-0.174D+00 0.115D+01 + Coeff: 0.231D-01-0.174D+00 0.115D+01 + Gap= 0.153 Goal= None Shift= 0.000 + RMSDP=4.62D-07 MaxDP=9.45D-06 DE=-2.48D-08 OVMax= 9.32D-06 + + Cycle 4 Pass 1 IDiag 1: + E=-0.796929228476776 Delta-E= -0.000000000102 Rises=F Damp=F + DIIS: error= 8.77D-08 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin=-0.796929228476776 IErMin= 4 ErrMin= 8.77D-08 + ErrMax= 8.77D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.17D-13 BMatP= 3.87D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.348D-02 0.273D-01-0.201D+00 0.118D+01 + Coeff: -0.348D-02 0.273D-01-0.201D+00 0.118D+01 + Gap= 0.153 Goal= None Shift= 0.000 + RMSDP=3.29D-08 MaxDP=5.79D-07 DE=-1.02D-10 OVMax= 5.92D-07 + + Cycle 5 Pass 1 IDiag 1: + E=-0.796929228477187 Delta-E= 0.000000000000 Rises=F Damp=F + DIIS: error= 7.87D-09 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin=-0.796929228477187 IErMin= 5 ErrMin= 7.87D-09 + ErrMax= 7.87D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.62D-16 BMatP= 1.17D-13 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.298D-03-0.235D-02 0.177D-01-0.171D+00 0.116D+01 + Coeff: 0.298D-03-0.235D-02 0.177D-01-0.171D+00 0.116D+01 + Gap= 0.153 Goal= None Shift= 0.000 + RMSDP=3.17D-09 MaxDP=5.43D-08 DE=-4.11D-13 OVMax= 6.31D-08 + + SCF Done: E(RHF) = -0.796929228477 A.U. after 5 cycles + NFock= 5 Conv=0.32D-08 -V/T= 2.1610 + KE= 6.864193807262D-01 PE=-1.948426045997D+00 EE= 3.258202766387D-01 + Leave Link 502 at Fri Dec 4 13:24:22 2020, MaxMem= 33554432 cpu: 0.3 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) + Range of M.O.s used for correlation: 1 70 + NBasis= 70 NAE= 1 NBE= 1 NFC= 0 NFV= 0 + NROrb= 70 NOA= 1 NOB= 1 NVA= 69 NVB= 69 + + **** Warning!!: The largest alpha MO coefficient is 0.12340263D+02 + + Leave Link 801 at Fri Dec 4 13:24:22 2020, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l914.exe) + RHF ground state + Change in basis so generating new CIS guesses. + MDV= 33554432 DFT=F DoStab=F Mixed=F DoRPA=F DoScal=F NonHer=F + Keep R1, R2, and R3 ints in memory in canonical form, NReq=11207707. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 2485 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Making orbital integer symmetry assigments: + 40 initial guesses have been made. + Convergence on wavefunction: 0.001000000000000 + Davidson Disk Diagonalization: ConvIn= 1.00D-03 SkipCon=T Conv= 1.00D-03. + Max sub-space: 200 roots to seek: 40 dimension of matrix: 138 + Iteration 1 Dimension 40 NMult 0 NNew 40 + CISAX will form 40 AO SS matrices at one time. + NMat= 40 NSing= 40 JSym2X= 0. + New state 5 was old state 6 + New state 6 was old state 5 + New state 10 was old state 11 + Excitation Energies [eV] at current iteration: + Root 1 : 5.168855736485709 + Root 2 : 10.481239173413930 + Root 3 : 11.956377058992020 + Root 4 : 15.632590850908300 + Root 5 : 15.932050397844480 + Root 6 : 15.932050398000530 + Root 7 : 15.962081759035560 + Root 8 : 15.962081789318190 + Root 9 : 16.858586547141240 + Root 10 : 33.141123546513110 + Root 11 : 33.153303392323860 + Root 12 : 49.688243254418000 + Root 13 : 50.522416245915330 + Root 14 : 50.522416245939490 + Root 15 : 50.719952146236620 + Root 16 : 50.719952202379180 + Root 17 : 52.066274133906350 + Root 18 : 56.253131021647860 + Root 19 : 56.253133002425570 + Root 20 : 56.260207477346680 + Root 21 : 56.260207479154170 + Root 22 : 56.277042490421390 + Root 23 : 56.277042490421540 + Root 24 : 56.278754002881640 + Root 25 : 56.278754002881830 + Root 26 : 56.286920129545050 + Root 27 : 56.335918581621410 + Root 28 : 82.931529277846790 + Root 29 : 83.028676844595350 + Root 30 : 118.621629797486900 + Root 31 : 119.511646436361800 + Root 32 : 119.511646436371400 + Root 33 : 119.720064988003200 + Root 34 : 119.720064988339400 + Root 35 : 121.167503732318500 + Root 36 : 162.448474078206400 + Root 37 : 162.448989271577700 + Root 38 : 162.448996283583200 + Root 39 : 162.449260867522500 + Root 40 : 162.449261069831100 + Iteration 2 Dimension 61 NMult 40 NNew 21 + CISAX will form 21 AO SS matrices at one time. + NMat= 21 NSing= 21 JSym2X= 0. + Root 1 has converged. + Root 2 has converged. + Root 3 has converged. + Root 4 has converged. + Root 5 not converged, maximum delta is 0.252127032361680 + Root 6 not converged, maximum delta is 0.252127032361563 + New state 7 was old state 8 + Root 7 not converged, maximum delta is 0.321831029131342 + New state 8 was old state 7 + Root 8 not converged, maximum delta is 0.321831029942703 + Root 9 has converged. + Root 10 has converged. + Excitation Energies [eV] at current iteration: + Root 1 : 5.168823433747071 Change is -0.000032302738638 + Root 2 : 10.481195333373900 Change is -0.000043840040026 + Root 3 : 11.956320576372250 Change is -0.000056482619770 + Root 4 : 15.632584368022580 Change is -0.000006482885717 + Root 5 : 15.932044332439910 Change is -0.000006065404569 + Root 6 : 15.932044332439970 Change is -0.000006065560562 + Root 7 : 15.962074377016400 Change is -0.000007412301790 + Root 8 : 15.962074377016450 Change is -0.000007382019115 + Root 9 : 16.858572688195570 Change is -0.000013858945673 + Root 10 : 33.141001892172010 Change is -0.000121654341107 + Root 11 : 33.153178074183410 Change is -0.000125318140452 + Root 12 : 49.688178253725350 Change is -0.000065000692648 + Root 13 : 50.522351091151160 Change is -0.000065154788324 + Root 14 : 50.522351091151370 Change is -0.000065154763956 + Root 15 : 50.719887369271080 Change is -0.000064776965533 + Root 16 : 50.719887369271280 Change is -0.000064833107899 + Root 17 : 52.066207351819460 Change is -0.000066782086892 + Root 18 : 56.252992524868600 Change is -0.000140477556979 + Root 19 : 56.252992524868630 Change is -0.000138496779231 + Root 20 : 56.260072727722030 Change is -0.000134751432131 + Root 21 : 56.260072727722120 Change is -0.000134749624564 + Root 22 : 56.276902325025570 Change is -0.000140165395820 + Root 23 : 56.276902325025630 Change is -0.000140165395905 + Root 24 : 56.278614565884110 Change is -0.000139436997538 + Root 25 : 56.278614565884540 Change is -0.000139436997296 + Root 26 : 56.286787428382790 Change is -0.000132701162269 + Root 27 : 56.335779958887920 Change is -0.000138622733485 + Root 28 : 82.930847978517480 Change is -0.000681299329316 + Root 29 : 83.027992982438950 Change is -0.000683862156401 + Root 30 : 118.621185821392400 Change is -0.000443976094502 + Root 31 : 119.511197728744700 Change is -0.000448707617135 + Root 32 : 119.511197728744700 Change is -0.000448707626609 + Root 33 : 119.719613595459300 Change is -0.000451392543866 + Root 34 : 119.719613595459500 Change is -0.000451392879857 + Root 35 : 121.167055094024900 Change is -0.000448638293525 + Root 36 : 162.448473864947900 Change is -0.000000213258526 + Root 37 : 162.448989029758100 Change is -0.000000241819630 + Root 38 : 162.448989029758300 + Root 39 : 162.448995987170400 Change is -0.000000296412766 + Root 40 : 162.449260871492600 Change is 0.000000003970122 + Convergence achieved on expansion vectors. + *********************************************************************** + Excited states from singles matrix: + *********************************************************************** + + 1PDM for each excited state written to RWF 633 + Ground to excited state transition densities written to RWF 633 + Ground to excited state transition electric dipole moments (Au): + state X Y Z Dip. S. Osc. + 1 0.0000 0.0000 5.0030 25.0297 3.1696 + 2 0.0000 0.0000 0.0000 0.0000 0.0000 + 3 0.0000 0.0000 0.4443 0.1974 0.0578 + 4 0.0000 0.0000 0.0000 0.0000 0.0000 + 5 -0.9130 1.1887 0.0000 2.2464 0.8768 + 6 1.1887 0.9130 0.0000 2.2464 0.8768 + 7 0.0000 0.0000 0.0000 0.0000 0.0000 + 8 0.0000 0.0000 0.0000 0.0000 0.0000 + 9 0.0000 0.0000 1.2652 1.6008 0.6612 + 10 0.0000 0.0000 0.0000 0.0000 0.0000 + Ground to excited state transition velocity dipole moments (Au): + state X Y Z Dip. S. Osc. + 1 0.0000 0.0000 -0.0720 0.0052 0.0182 + 2 0.0000 0.0000 0.0000 0.0000 0.0000 + 3 0.0000 0.0000 0.1712 0.0293 0.0445 + 4 0.0000 0.0000 0.0000 0.0000 0.0000 + 5 0.3520 -0.4582 0.0000 0.3338 0.3801 + 6 -0.4582 -0.3520 0.0000 0.3338 0.3801 + 7 0.0000 0.0000 0.0000 0.0000 0.0000 + 8 0.0000 0.0000 0.0000 0.0000 0.0000 + 9 0.0000 0.0000 -0.5119 0.2621 0.2820 + 10 0.0000 0.0000 0.0000 0.0000 0.0000 + Ground to excited state transition magnetic dipole moments (Au): + state X Y Z + 1 0.0000 0.0000 0.0000 + 2 0.0000 0.0000 0.0000 + 3 0.0000 0.0000 0.0000 + 4 0.0000 0.0000 0.0000 + 5 1.6453 1.2637 0.0000 + 6 1.2637 -1.6453 0.0000 + 7 -1.6044 1.2041 0.0000 + 8 1.2041 1.6044 0.0000 + 9 0.0000 0.0000 0.0000 + 10 0.0000 0.0000 0.0000 + Ground to excited state transition velocity quadrupole moments (Au): + state XX YY ZZ XY XZ YZ + 1 0.0000 0.0000 -0.5171 0.0000 0.0000 0.0000 + 2 -0.7099 -0.7099 0.1849 0.0000 0.0000 0.0000 + 3 0.0000 0.0000 1.2292 0.0000 0.0000 0.0000 + 4 0.1965 0.1965 4.0911 0.0000 0.0000 0.0000 + 5 0.0000 0.0000 0.0000 0.0000 1.2637 -1.6453 + 6 0.0000 0.0000 0.0000 0.0000 -1.6453 -1.2637 + 7 0.0000 0.0000 0.0000 0.0000 1.2601 1.6791 + 8 0.0000 0.0000 0.0000 0.0000 1.6791 -1.2601 + 9 0.0000 0.0000 -3.6762 0.0000 0.0000 0.0000 + 10 0.1295 0.1295 -0.0105 0.0000 0.0000 0.0000 + <0|del|b> * + <0|del|b> * + Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss) + state XX YY ZZ R(velocity) E-M Angle + 1 0.0000 0.0000 0.0000 0.0000 90.00 + 2 0.0000 0.0000 0.0000 0.0000 90.00 + 3 0.0000 0.0000 0.0000 0.0000 90.00 + 4 0.0000 0.0000 0.0000 0.0000 90.00 + 5 0.0000 0.0000 0.0000 0.0000 90.00 + 6 0.0000 0.0000 0.0000 0.0000 90.00 + 7 0.0000 0.0000 0.0000 0.0000 90.00 + 8 0.0000 0.0000 0.0000 0.0000 90.00 + 9 0.0000 0.0000 0.0000 0.0000 90.00 + 10 0.0000 0.0000 0.0000 0.0000 90.00 + 1/2[<0|r|b>* + (<0|rxdel|b>*)*] + Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss) + state XX YY ZZ R(length) + 1 0.0000 0.0000 0.0000 0.0000 + 2 0.0000 0.0000 0.0000 0.0000 + 3 0.0000 0.0000 0.0000 0.0000 + 4 0.0000 0.0000 0.0000 0.0000 + 5 1062.2270 -1062.2262 0.0000 0.0003 + 6 -1062.2262 1062.2270 0.0000 0.0003 + 7 0.0001 -0.0001 0.0000 0.0000 + 8 -0.0001 0.0001 0.0000 0.0000 + 9 0.0000 0.0000 0.0000 0.0000 + 10 0.0000 0.0000 0.0000 0.0000 + 1/2[<0|del|b>* + (<0|r|b>*)*] (Au) + state X Y Z Dip. S. Osc.(frdel) + 1 0.0000 0.0000 -0.3602 0.3602 0.2402 + 2 0.0000 0.0000 0.0000 0.0000 0.0000 + 3 0.0000 0.0000 0.0761 -0.0761 -0.0507 + 4 0.0000 0.0000 0.0000 0.0000 0.0000 + 5 -0.3213 -0.5447 0.0000 0.8660 0.5773 + 6 -0.5447 -0.3213 0.0000 0.8660 0.5773 + 7 0.0000 0.0000 0.0000 0.0000 0.0000 + 8 0.0000 0.0000 0.0000 0.0000 0.0000 + 9 0.0000 0.0000 -0.6477 0.6477 0.4318 + 10 0.0000 0.0000 0.0000 0.0000 0.0000 + + Excitation energies and oscillator strengths: + + Excited state symmetry could not be determined. + Excited State 1: Singlet-?Sym 5.1688 eV 239.87 nm f=3.1696 =0.000 + 1 -> 2 0.69104 + 1 -> 4 -0.14277 + + Excited state symmetry could not be determined. + Excited State 2: Singlet-?Sym 10.4812 eV 118.29 nm f=0.0000 =0.000 + 1 -> 3 0.70646 + + Excited state symmetry could not be determined. + Excited State 3: Singlet-?Sym 11.9563 eV 103.70 nm f=0.0578 =0.000 + 1 -> 2 0.14087 + 1 -> 4 0.69193 + + Excited state symmetry could not be determined. + Excited State 4: Singlet-?Sym 15.6326 eV 79.31 nm f=0.0000 =0.000 + 1 -> 5 0.70645 + + Excited state symmetry could not be determined. + Excited State 5: Singlet-?Sym 15.9320 eV 77.82 nm f=0.8768 =0.000 + 1 -> 6 0.68367 + 1 -> 7 -0.18043 + + Excited state symmetry could not be determined. + Excited State 6: Singlet-?Sym 15.9320 eV 77.82 nm f=0.8768 =0.000 + 1 -> 6 0.18043 + 1 -> 7 0.68367 + + Excited state symmetry could not be determined. + Excited State 7: Singlet-?Sym 15.9621 eV 77.67 nm f=0.0000 =0.000 + 1 -> 8 0.64190 + 1 -> 9 0.29653 + + Excited state symmetry could not be determined. + Excited State 8: Singlet-?Sym 15.9621 eV 77.67 nm f=0.0000 =0.000 + 1 -> 8 -0.29653 + 1 -> 9 0.64190 + + Excited state symmetry could not be determined. + Excited State 9: Singlet-?Sym 16.8586 eV 73.54 nm f=0.6612 =0.000 + 1 -> 10 0.70508 + + Excited state symmetry could not be determined. + Excited State 10: Singlet-?Sym 33.1410 eV 37.41 nm f=0.0000 =0.000 + 1 -> 12 0.70705 + This state for optimization and/or second-order correction. + Total Energy, E(CIS) = 0.420980234051 + Copying the excited state density for this state as the 1-particle RhoCI density. + SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 10 LETran= 190. + Leave Link 914 at Fri Dec 4 13:24:26 2020, MaxMem= 33554432 cpu: 0.6 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) + Windowed orbitals will be sorted by symmetry type. + Range of M.O.s used for correlation: 1 70 + NBasis= 70 NAE= 1 NBE= 1 NFC= 0 NFV= 0 + NROrb= 70 NOA= 1 NOB= 1 NVA= 69 NVB= 69 + + **** Warning!!: The largest alpha MO coefficient is 0.12340263D+02 + + Leave Link 801 at Fri Dec 4 13:24:26 2020, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe) + Closed-shell transformation, MDV= 33554432 ITran=4 ISComp=1. + Semi-Direct transformation. + ModeAB= 4 MOrb= 1 LenV= 33277417 + LASXX= 166635 LTotXX= 166635 LenRXX= 340516 + LTotAB= 173881 MaxLAS= 157710 LenRXY= 0 + NonZer= 507151 LenScr= 1441792 LnRSAI= 157710 + LnScr1= 720896 LExtra= 0 Total= 2660914 + MaxDsk= -1 SrtSym= T ITran= 4 + DoSDTr: NPSUse= 1 + JobTyp=0 Pass 1: I= 1 to 1. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Complete sort for second half transformation. + Second half transformation complete. + Spin components of T(2) and E(2): + alpha-alpha T2 = 0.0000000000D+00 E2= 0.0000000000D+00 + alpha-beta T2 = 0.4065759145D+00 E2= -0.1444863885D+00 + beta-beta T2 = 0.0000000000D+00 E2= 0.0000000000D+00 + ANorm= 0.1185991532D+01 + E2 = -0.1444863885D+00 EUMP2 = -0.94141561698574D+00 + Leave Link 804 at Fri Dec 4 13:24:26 2020, MaxMem= 33554432 cpu: 0.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe) + CIDS: MDV= 33554432. + IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0 + Using DD3R+UMP44R for 1st iteration, S=T. + Using DD4RQ for 2nd and later iterations. + Keep R2 and R3 ints in memory in canonical form, NReq=8119048. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 2485 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Coupled Cluster theory with single and double substitutions + =========================================================== + Iterations= 50 Convergence= 0.100D-07 + Iteration Nr. 1 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + MP4(R+Q)= 0.58744686D-01 + Maximum subspace dimension= 5 + Norm of the A-vectors is 2.5951373D-01 conv= 1.00D-06. + RLE energy= -0.1839058364 + E3= -0.90543458D-01 EUMP3= -0.10319590752D+01 + E4(DQ)= -0.31700612D-01 UMP4(DQ)= -0.10636596876D+01 + E4(SDQ)= -0.50150014D-01 UMP4(SDQ)= -0.10821090894D+01 + VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: + DE(Corr)= -0.17546249 E(Corr)= -0.97239172089 + NORM(A)= 0.13733244D+01 + Iteration Nr. 2 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Norm of the A-vectors is 1.1304005D-01 conv= 1.00D-06. + RLE energy= -0.2226212994 + DE(Corr)= -0.21038391 E(CORR)= -1.0073131370 Delta=-3.49D-02 + NORM(A)= 0.15044424D+01 + Iteration Nr. 3 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Norm of the A-vectors is 1.4060763D-01 conv= 1.00D-06. + RLE energy= -0.1833793547 + DE(Corr)= -0.19584076 E(CORR)= -0.99276998587 Delta= 1.45D-02 + NORM(A)= 0.13503439D+01 + Iteration Nr. 4 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Norm of the A-vectors is 1.1582530D-01 conv= 1.00D-06. + RLE energy= -0.2085862147 + DE(Corr)= -0.20585225 E(CORR)= -1.0027814787 Delta=-1.00D-02 + NORM(A)= 0.14475267D+01 + Iteration Nr. 5 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Norm of the A-vectors is 3.5396961D-02 conv= 1.00D-06. + RLE energy= -0.2021167480 + DE(Corr)= -0.20198961 E(CORR)= -0.99891883501 Delta= 3.86D-03 + NORM(A)= 0.14211971D+01 + Iteration Nr. 6 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Norm of the A-vectors is 5.9983045D-03 conv= 1.00D-06. + RLE energy= -0.2030759902 + DE(Corr)= -0.20322487 E(CORR)= -1.0001541015 Delta=-1.24D-03 + NORM(A)= 0.14250846D+01 + Iteration Nr. 7 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Norm of the A-vectors is 3.3067344D-05 conv= 1.00D-06. + RLE energy= -0.2030628692 + DE(Corr)= -0.20307563 E(CORR)= -1.0000048604 Delta= 1.49D-04 + NORM(A)= 0.14250385D+01 + Iteration Nr. 8 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Norm of the A-vectors is 9.9970848D-05 conv= 1.00D-06. + RLE energy= -0.2030806246 + DE(Corr)= -0.20308213 E(CORR)= -1.0000113580 Delta=-6.50D-06 + NORM(A)= 0.14251075D+01 + Iteration Nr. 9 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Norm of the A-vectors is 1.3844571D-05 conv= 1.00D-06. + RLE energy= -0.2030779054 + DE(Corr)= -0.20307781 E(CORR)= -1.0000070421 Delta= 4.32D-06 + NORM(A)= 0.14250973D+01 + Iteration Nr. 10 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Norm of the A-vectors is 4.0017261D-06 conv= 1.00D-06. + RLE energy= -0.2030782261 + DE(Corr)= -0.20307857 E(CORR)= -1.0000078011 Delta=-7.59D-07 + NORM(A)= 0.14250986D+01 + Iteration Nr. 11 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Norm of the A-vectors is 2.0554619D-06 conv= 1.00D-06. + RLE energy= -0.2030784390 + DE(Corr)= -0.20307851 E(CORR)= -1.0000077379 Delta= 6.32D-08 + NORM(A)= 0.14250995D+01 + Iteration Nr. 12 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Norm of the A-vectors is 1.8663395D-07 conv= 1.00D-06. + RLE energy= -0.2030784564 + DE(Corr)= -0.20307847 E(CORR)= -1.0000076970 Delta= 4.09D-08 + NORM(A)= 0.14250995D+01 + Iteration Nr. 13 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Norm of the A-vectors is 3.2356237D-08 conv= 1.00D-06. + RLE energy= -0.2030784587 + DE(Corr)= -0.20307846 E(CORR)= -1.0000076893 Delta= 7.65D-09 + NORM(A)= 0.14250996D+01 + CI/CC converged in 13 iterations to DelEn= 7.65D-09 Conv= 1.00D-08 ErrA1= 3.24D-08 Conv= 1.00D-06 + Dominant configurations: + *********************** + Spin Case I J A B Value + AA 1 3 0.170711D+00 + ABAB 1 1 2 2 -0.959800D+00 + ABAB 1 1 2 4 -0.146915D+00 + ABAB 1 1 4 2 -0.146915D+00 + Largest amplitude= 9.60D-01 + + Z-AMPLITUDE ITERATIONS + + + ====================================== + + EOM-CCSD + + ====================================== + + Processing Closed Shell Singlets + + ***************************************************** + Starting Irrep 1 + Dimension of the space: + Singles AA= 69, Singles BB= 69, Doubles AA= 0, + Doubles AB= 4761, Doubles BB= 0, Total= 4830 + EnOnly = T DoTwo = F, DoSame = F, DoRgt = T, DoLft = F, DoTrip = F, + MSek = 10, InMSek = 10, MConv = 10, MaxMI = 200, Conv = 1.00D-05 + + Right Eigenvector. + + Vector Nr. 1 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 2 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 3 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 4 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 5 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 6 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 7 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 8 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 9 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 10 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 10, NOld= 0, NNew= 10 + Right eigenvalues (eV) at iteration 1 + Root 1 = 10.797824446129 + Root 2 = 15.598868343002 + Root 3 = 17.669182387145 + Root 4 = 20.937069587323 + Root 5 = 21.259854868857 + Root 6 = 21.259854868857 + Root 7 = 21.301598266436 + Root 8 = 21.301598266436 + Root 9 = 22.258294471809 + Root 10 = 38.707967616172 + Right complex eigenvalues found among the MSek states: 4 + Norms of the Right Residuals + Root I= 1 Norm= 3.88D-01 Max= 6.52D-02 + Root I= 2 Norm= 4.68D-01 Max= 1.89D-01 + Root I= 3 Norm= 4.98D-01 Max= 1.38D-01 + Root I= 4 Norm= 3.69D-01 Max= 1.64D-01 + Root I= 5 Norm= 3.76D-01 Max= 1.82D-01 + Root I= 6 Norm= 3.76D-01 Max= 1.80D-01 + Root I= 7 Norm= 4.13D-01 Max= 2.04D-01 + Root I= 8 Norm= 4.13D-01 Max= 1.66D-01 + Root I= 9 Norm= 4.08D-01 Max= 1.64D-01 + Root I= 10 Norm= 5.94D-01 Max= 2.13D-01 + Root I= 11 Norm= 8.68D-01 Max= 5.59D-01 + Root I= 12 Norm= 8.68D-01 Max= 5.86D-01 + Root I= 13 Norm= 9.47D-01 Max= 6.71D-01 + Root I= 14 Norm= 9.47D-01 Max= 8.02D-01 + New vectors created: 14 + + Right Eigenvector. + + Vector Nr. 11 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 12 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 13 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 14 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 15 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 16 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 17 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 18 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 19 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 20 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 21 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 22 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 23 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 24 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 24, NOld= 10, NNew= 14 + Right eigenvalues (eV) at iteration 2 + Root 1 = 9.530685339079 + Root 2 = 11.111184716980 + Root 3 = 13.009649735220 + Root 4 = 13.157715240329 + Root 5 = 16.392369641830 + Root 6 = 16.454479032815 + Root 7 = 16.454479032815 + Root 8 = 16.599907683844 + Root 9 = 16.599907683844 + Root 10 = 20.844701308999 + Right complex eigenvalues found among the MSek states: 4 + Norms of the Right Residuals + Root I= 1 Norm= 1.20D-01 Max= 4.08D-02 + Root I= 2 Norm= 5.25D-01 Max= 1.15D-01 + Root I= 3 Norm= 1.16D-01 Max= 5.72D-02 + Root I= 4 Norm= 1.28D-01 Max= 8.66D-02 + Root I= 5 Norm= 1.68D-01 Max= 4.52D-02 + Root I= 6 Norm= 1.02D-01 Max= 3.97D-02 + Root I= 7 Norm= 1.02D-01 Max= 4.11D-02 + Root I= 8 Norm= 1.03D-01 Max= 3.87D-02 + Root I= 9 Norm= 1.03D-01 Max= 4.27D-02 + Root I= 10 Norm= 3.39D-01 Max= 1.36D-01 + Root I= 11 Norm= 6.34D-01 Max= 3.56D-01 + Root I= 12 Norm= 6.34D-01 Max= 3.53D-01 + Root I= 13 Norm= 6.45D-01 Max= 3.57D-01 + Root I= 14 Norm= 6.45D-01 Max= 3.59D-01 + New vectors created: 14 + + Right Eigenvector. + + Vector Nr. 25 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 26 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 27 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 28 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 29 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 30 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 31 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 32 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 33 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 34 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 35 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 36 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 37 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 38 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 38, NOld= 24, NNew= 14 + Right eigenvalues (eV) at iteration 3 + Root 1 = 9.438305303186 + Root 2 = 10.516947291047 + Root 3 = 12.863599194046 + Root 4 = 12.900947891097 + Root 5 = 16.091701033513 + Root 6 = 16.273548096004 + Root 7 = 16.273548096004 + Root 8 = 16.401762517751 + Root 9 = 16.401762517751 + Root 10 = 16.849454791766 + Right complex eigenvalues found among the MSek states: 4 + Norms of the Right Residuals + Root I= 1 Norm= 2.20D-02 Max= 4.50D-03 + Root I= 2 Norm= 3.70D-01 Max= 7.98D-02 + Root I= 3 Norm= 2.64D-02 Max= 5.07D-03 + Root I= 4 Norm= 4.40D-02 Max= 1.01D-02 + Root I= 5 Norm= 3.58D-02 Max= 8.39D-03 + Root I= 6 Norm= 2.01D-02 Max= 5.07D-03 + Root I= 7 Norm= 2.01D-02 Max= 5.73D-03 + Root I= 8 Norm= 2.16D-02 Max= 5.67D-03 + Root I= 9 Norm= 2.16D-02 Max= 6.13D-03 + Root I= 10 Norm= 2.48D-01 Max= 3.95D-02 + Root I= 11 Norm= 6.36D-01 Max= 3.61D-01 + Root I= 12 Norm= 6.36D-01 Max= 3.60D-01 + Root I= 13 Norm= 6.48D-01 Max= 3.49D-01 + Root I= 14 Norm= 6.48D-01 Max= 3.78D-01 + New vectors created: 14 + + Right Eigenvector. + + Vector Nr. 39 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 40 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 41 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 42 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 43 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 44 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 45 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 46 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 47 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 48 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 49 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 50 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 51 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 52 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 52, NOld= 38, NNew= 14 + Right eigenvalues (eV) at iteration 4 + Root 1 = 9.440057268805 + Root 2 = 9.488280447212 + Root 3 = 12.858991813058 + Root 4 = 12.869405734185 + Root 5 = 16.067863328329 + Root 6 = 16.248588003767 + Root 7 = 16.248588003767 + Root 8 = 16.301773207526 + Root 9 = 16.377454860758 + Root 10 = 16.377454860758 + Right complex eigenvalues found among the MSek states: 4 + Norms of the Right Residuals + Root I= 1 Norm= 3.92D-03 Max= 8.69D-04 + Root I= 2 Norm= 7.57D-02 Max= 1.64D-02 + Root I= 3 Norm= 5.11D-03 Max= 1.10D-03 + Root I= 4 Norm= 9.16D-03 Max= 2.18D-03 + Root I= 5 Norm= 8.92D-03 Max= 2.19D-03 + Root I= 6 Norm= 4.63D-03 Max= 9.88D-04 + Root I= 7 Norm= 4.63D-03 Max= 1.01D-03 + Root I= 8 Norm= 3.74D-02 Max= 7.03D-03 + Root I= 9 Norm= 4.80D-03 Max= 1.13D-03 + Root I= 10 Norm= 4.80D-03 Max= 1.12D-03 + Root I= 11 Norm= 6.18D-01 Max= 3.42D-01 + Root I= 12 Norm= 6.18D-01 Max= 3.48D-01 + Root I= 13 Norm= 6.28D-01 Max= 3.51D-01 + Root I= 14 Norm= 6.28D-01 Max= 3.52D-01 + New vectors created: 14 + + Right Eigenvector. + + Vector Nr. 53 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 54 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 55 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 56 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 57 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 58 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 59 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 60 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 61 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 62 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 63 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 64 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 65 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 66 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 66, NOld= 52, NNew= 14 + Right eigenvalues (eV) at iteration 5 + Root 1 = 9.440061325556 + Root 2 = 9.446791957137 + Root 3 = 12.857462605951 + Root 4 = 12.863623239672 + Root 5 = 16.060898348988 + Root 6 = 16.246705348744 + Root 7 = 16.246705348744 + Root 8 = 16.285660280634 + Root 9 = 16.375587218397 + Root 10 = 16.375587218397 + Right complex eigenvalues found among the MSek states: 4 + Norms of the Right Residuals + Root I= 1 Norm= 6.13D-04 Max= 1.35D-04 + Root I= 2 Norm= 1.21D-02 Max= 2.51D-03 + Root I= 3 Norm= 8.17D-04 Max= 1.98D-04 + Root I= 4 Norm= 1.58D-03 Max= 4.52D-04 + Root I= 5 Norm= 1.84D-03 Max= 3.85D-04 + Root I= 6 Norm= 8.00D-04 Max= 1.42D-04 + Root I= 7 Norm= 8.00D-04 Max= 1.50D-04 + Root I= 8 Norm= 6.34D-03 Max= 1.64D-03 + Root I= 9 Norm= 8.93D-04 Max= 1.48D-04 + Root I= 10 Norm= 8.93D-04 Max= 1.50D-04 + Root I= 11 Norm= 6.27D-01 Max= 3.61D-01 + Root I= 12 Norm= 6.27D-01 Max= 3.51D-01 + Root I= 13 Norm= 6.91D-01 Max= 3.58D-01 + Root I= 14 Norm= 6.91D-01 Max= 4.02D-01 + New vectors created: 14 + + Right Eigenvector. + + Vector Nr. 67 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 68 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 69 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 70 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 71 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 72 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 73 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 74 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 75 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 76 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 77 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 78 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 79 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 80 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 80, NOld= 66, NNew= 14 + Right eigenvalues (eV) at iteration 6 + Root 1 = 9.440051996610 + Root 2 = 9.446071269696 + Root 3 = 12.857538323109 + Root 4 = 12.863466634813 + Root 5 = 16.060073497402 + Root 6 = 16.246582710866 + Root 7 = 16.246582710866 + Root 8 = 16.283146680224 + Root 9 = 16.375481382967 + Root 10 = 16.375481382967 + Right complex eigenvalues found among the MSek states: 2 + Norms of the Right Residuals + Root I= 1 Norm= 6.21D-05 Max= 1.36D-05 + Root I= 2 Norm= 2.06D-03 Max= 3.25D-04 + Root I= 3 Norm= 9.05D-05 Max= 2.03D-05 + Root I= 4 Norm= 1.99D-04 Max= 4.19D-05 + Root I= 5 Norm= 2.59D-04 Max= 4.91D-05 + Root I= 6 Norm= 7.24D-05 Max= 1.44D-05 + Root I= 7 Norm= 7.24D-05 Max= 1.52D-05 + Root I= 8 Norm= 1.59D-03 Max= 4.73D-04 + Root I= 9 Norm= 7.30D-05 Max= 1.46D-05 + Root I= 10 Norm= 7.30D-05 Max= 1.53D-05 + Root I= 11 Norm= 6.81D-01 Max= 3.84D-01 + Root I= 12 Norm= 6.81D-01 Max= 3.81D-01 + New vectors created: 12 + + Right Eigenvector. + + Vector Nr. 81 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 82 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 83 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 84 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 85 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 86 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 87 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 88 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 89 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 90 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 91 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 92 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 92, NOld= 80, NNew= 12 + Right eigenvalues (eV) at iteration 7 + Root 1 = 9.440050924435 + Root 2 = 9.445541139038 + Root 3 = 12.857538893497 + Root 4 = 12.863442131805 + Root 5 = 16.060088427676 + Root 6 = 16.246580581598 + Root 7 = 16.246580581598 + Root 8 = 16.282666939108 + Root 9 = 16.375487004688 + Root 10 = 16.375487004688 + Norms of the Right Residuals + Root I= 1 Norm= 7.23D-06 Max= 1.24D-06 + Root I= 2 Norm= 2.35D-04 Max= 4.93D-05 + Root I= 3 Norm= 1.18D-05 Max= 2.02D-06 + Root I= 4 Norm= 2.52D-05 Max= 4.69D-06 + Root I= 5 Norm= 3.61D-05 Max= 5.61D-06 + Root I= 6 Norm= 6.92D-06 Max= 1.29D-06 + Root I= 7 Norm= 6.92D-06 Max= 1.04D-06 + Root I= 8 Norm= 2.70D-04 Max= 4.57D-05 + Root I= 9 Norm= 9.17D-06 Max= 1.77D-06 + Root I= 10 Norm= 9.17D-06 Max= 1.93D-06 + New vectors created: 9 + + Right Eigenvector. + + Vector Nr. 93 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 94 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 95 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 96 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 97 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 98 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 99 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 100 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 101 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 101, NOld= 92, NNew= 9 + Right eigenvalues (eV) at iteration 8 + Root 1 = 9.440051069975 + Root 2 = 9.445537583704 + Root 3 = 12.857538394165 + Root 4 = 12.863439063768 + Root 5 = 16.060081561832 + Root 6 = 16.246581248394 + Root 7 = 16.246581249480 + Root 8 = 16.282658669762 + Root 9 = 16.375488640909 + Root 10 = 16.375488642782 + Norms of the Right Residuals + Root I= 1 Norm= 1.85D-06 Max= 3.58D-07 + Root I= 2 Norm= 2.34D-05 Max= 4.69D-06 + Root I= 3 Norm= 1.53D-06 Max= 3.25D-07 + Root I= 4 Norm= 2.51D-06 Max= 4.60D-07 + Root I= 5 Norm= 4.21D-06 Max= 7.77D-07 + Root I= 6 Norm= 1.02D-06 Max= 1.63D-07 + Root I= 7 Norm= 1.04D-06 Max= 1.62D-07 + Root I= 8 Norm= 2.93D-05 Max= 5.57D-06 + Root I= 9 Norm= 1.79D-06 Max= 2.93D-07 + Root I= 10 Norm= 1.78D-06 Max= 3.06D-07 + New vectors created: 8 + + Right Eigenvector. + + Vector Nr. 102 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 103 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 104 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 105 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 106 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 107 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 108 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 109 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 109, NOld= 101, NNew= 8 + Right eigenvalues (eV) at iteration 9 + Root 1 = 9.440051041654 + Root 2 = 9.445539453120 + Root 3 = 12.857538538257 + Root 4 = 12.863438880286 + Root 5 = 16.060080933449 + Root 6 = 16.246580998962 + Root 7 = 16.246581001026 + Root 8 = 16.282655557080 + Root 9 = 16.375488713753 + Root 10 = 16.375488714968 + Norms of the Right Residuals + Root I= 1 Norm= 1.38D-06 Max= 2.14D-07 + Root I= 2 Norm= 3.39D-06 Max= 7.67D-07 + Root I= 3 Norm= 5.60D-07 Max= 1.03D-07 + Root I= 4 Norm= 4.07D-07 Max= 8.75D-08 + Root I= 5 Norm= 4.56D-07 Max= 9.24D-08 + Root I= 6 Norm= 3.03D-07 Max= 5.07D-08 + Root I= 7 Norm= 3.05D-07 Max= 5.27D-08 + Root I= 8 Norm= 3.12D-06 Max= 4.58D-07 + Root I= 9 Norm= 3.74D-07 Max= 4.50D-08 + Root I= 10 Norm= 3.72D-07 Max= 4.66D-08 + New vectors created: 5 + + Right Eigenvector. + + Vector Nr. 110 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 111 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 112 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 113 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 114 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 114, NOld= 109, NNew= 5 + Right eigenvalues (eV) at iteration 10 + Root 1 = 9.440051041654 + Root 2 = 9.445539325288 + Root 3 = 12.857538538257 + Root 4 = 12.863438878358 + Root 5 = 16.060080933449 + Root 6 = 16.246580986592 + Root 7 = 16.246580986592 + Root 8 = 16.282655064168 + Root 9 = 16.375488739847 + Root 10 = 16.375488739847 + Norms of the Right Residuals + Root I= 1 Norm= 1.38D-06 Max= 2.14D-07 + Root I= 2 Norm= 2.94D-06 Max= 6.37D-07 + Root I= 3 Norm= 5.60D-07 Max= 1.03D-07 + Root I= 4 Norm= 4.10D-07 Max= 8.36D-08 + Root I= 5 Norm= 4.56D-07 Max= 9.24D-08 + Root I= 6 Norm= 1.97D-07 Max= 2.39D-08 + Root I= 7 Norm= 1.46D-07 Max= 2.02D-08 + Root I= 8 Norm= 3.64D-07 Max= 6.24D-08 + Root I= 9 Norm= 2.37D-07 Max= 3.32D-08 + Root I= 10 Norm= 2.40D-07 Max= 4.00D-08 + New vectors created: 4 + + Right Eigenvector. + + Vector Nr. 115 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 116 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 117 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 118 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 118, NOld= 114, NNew= 4 + Right eigenvalues (eV) at iteration 11 + Root 1 = 9.440051041654 + Root 2 = 9.445539325288 + Root 3 = 12.857538538257 + Root 4 = 12.863438878358 + Root 5 = 16.060080933449 + Root 6 = 16.246580985918 + Root 7 = 16.246580987137 + Root 8 = 16.282655064168 + Root 9 = 16.375488734630 + Root 10 = 16.375488737520 + Norms of the Right Residuals + Root I= 1 Norm= 1.38D-06 Max= 2.14D-07 + Root I= 2 Norm= 2.94D-06 Max= 6.37D-07 + Root I= 3 Norm= 5.60D-07 Max= 1.03D-07 + Root I= 4 Norm= 4.10D-07 Max= 8.36D-08 + Root I= 5 Norm= 4.56D-07 Max= 9.24D-08 + Root I= 6 Norm= 2.07D-07 Max= 2.48D-08 + Root I= 7 Norm= 2.15D-07 Max= 3.05D-08 + Root I= 8 Norm= 3.64D-07 Max= 6.24D-08 + Root I= 9 Norm= 1.53D-07 Max= 2.61D-08 + Root I= 10 Norm= 1.93D-07 Max= 2.88D-08 + New vectors created: 3 + + Right Eigenvector. + + Vector Nr. 119 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 120 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 121 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 121, NOld= 118, NNew= 3 + Right eigenvalues (eV) at iteration 12 + Root 1 = 9.440051041654 + Root 2 = 9.445539325288 + Root 3 = 12.857538538257 + Root 4 = 12.863438878358 + Root 5 = 16.060080933449 + Root 6 = 16.246580984539 + Root 7 = 16.246580985711 + Root 8 = 16.282655064168 + Root 9 = 16.375488734560 + Root 10 = 16.375488734560 + Norms of the Right Residuals + Root I= 1 Norm= 1.38D-06 Max= 2.14D-07 + Root I= 2 Norm= 2.94D-06 Max= 6.37D-07 + Root I= 3 Norm= 5.60D-07 Max= 1.03D-07 + Root I= 4 Norm= 4.10D-07 Max= 8.36D-08 + Root I= 5 Norm= 4.56D-07 Max= 9.24D-08 + Root I= 6 Norm= 1.97D-07 Max= 2.88D-08 + Root I= 7 Norm= 1.97D-07 Max= 2.92D-08 + Root I= 8 Norm= 3.64D-07 Max= 6.24D-08 + Root I= 9 Norm= 1.54D-07 Max= 1.70D-08 + Root I= 10 Norm= 1.25D-07 Max= 2.00D-08 + New vectors created: 2 + + Right Eigenvector. + + Vector Nr. 122 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 123 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 123, NOld= 121, NNew= 2 + Right eigenvalues (eV) at iteration 13 + Root 1 = 9.440051041654 + Root 2 = 9.445539325288 + Root 3 = 12.857538538257 + Root 4 = 12.863438878358 + Root 5 = 16.060080933449 + Root 6 = 16.246580985150 + Root 7 = 16.246580985150 + Root 8 = 16.282655064168 + Root 9 = 16.375488734488 + Root 10 = 16.375488734488 + Norms of the Right Residuals + Root I= 1 Norm= 1.38D-06 Max= 2.14D-07 + Root I= 2 Norm= 2.94D-06 Max= 6.37D-07 + Root I= 3 Norm= 5.60D-07 Max= 1.03D-07 + Root I= 4 Norm= 4.10D-07 Max= 8.36D-08 + Root I= 5 Norm= 4.56D-07 Max= 9.24D-08 + Root I= 6 Norm= 2.08D-07 Max= 3.43D-08 + Root I= 7 Norm= 2.24D-07 Max= 3.47D-08 + Root I= 8 Norm= 3.64D-07 Max= 6.24D-08 + Root I= 9 Norm= 1.49D-07 Max= 2.39D-08 + Root I= 10 Norm= 1.65D-07 Max= 2.00D-08 + New vectors created: 2 + + Right Eigenvector. + + Vector Nr. 124 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 125 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 125, NOld= 123, NNew= 2 + Right eigenvalues (eV) at iteration 14 + Root 1 = 9.440051041654 + Root 2 = 9.445539325288 + Root 3 = 12.857538538257 + Root 4 = 12.863438878358 + Root 5 = 16.060080933449 + Root 6 = 16.246580985020 + Root 7 = 16.246580985020 + Root 8 = 16.282655064168 + Root 9 = 16.375488734486 + Root 10 = 16.375488734486 + Norms of the Right Residuals + Root I= 1 Norm= 1.38D-06 Max= 2.14D-07 + Root I= 2 Norm= 2.94D-06 Max= 6.37D-07 + Root I= 3 Norm= 5.60D-07 Max= 1.03D-07 + Root I= 4 Norm= 4.10D-07 Max= 8.36D-08 + Root I= 5 Norm= 4.56D-07 Max= 9.24D-08 + Root I= 6 Norm= 1.36D-07 Max= 1.57D-08 + Root I= 7 Norm= 1.61D-07 Max= 2.24D-08 + Root I= 8 Norm= 3.64D-07 Max= 6.24D-08 + Root I= 9 Norm= 1.74D-07 Max= 2.80D-08 + Root I= 10 Norm= 2.27D-07 Max= 2.52D-08 + New vectors created: 2 + + Right Eigenvector. + + Vector Nr. 126 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 127 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 127, NOld= 125, NNew= 2 + Right eigenvalues (eV) at iteration 15 + Root 1 = 9.440051041654 + Root 2 = 9.445539325288 + Root 3 = 12.857538538257 + Root 4 = 12.863438878358 + Root 5 = 16.060080933448 + Root 6 = 16.246580985024 + Root 7 = 16.246580985024 + Root 8 = 16.282655064168 + Root 9 = 16.375488734024 + Root 10 = 16.375488734024 + Norms of the Right Residuals + Root I= 1 Norm= 1.38D-06 Max= 2.14D-07 + Root I= 2 Norm= 2.94D-06 Max= 6.37D-07 + Root I= 3 Norm= 5.60D-07 Max= 1.03D-07 + Root I= 4 Norm= 4.10D-07 Max= 8.36D-08 + Root I= 5 Norm= 4.56D-07 Max= 9.24D-08 + Root I= 6 Norm= 1.83D-07 Max= 2.92D-08 + Root I= 7 Norm= 1.34D-07 Max= 1.53D-08 + Root I= 8 Norm= 3.64D-07 Max= 6.24D-08 + Root I= 9 Norm= 1.34D-07 Max= 1.75D-08 + Root I= 10 Norm= 1.50D-07 Max= 2.53D-08 + New vectors created: 1 + + Right Eigenvector. + + Vector Nr. 128 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 128, NOld= 127, NNew= 1 + Right eigenvalues (eV) at iteration 16 + Root 1 = 9.440051041654 + Root 2 = 9.445539325288 + Root 3 = 12.857538538257 + Root 4 = 12.863438878358 + Root 5 = 16.060080933449 + Root 6 = 16.246580984606 + Root 7 = 16.246580984606 + Root 8 = 16.282655064168 + Root 9 = 16.375488734023 + Root 10 = 16.375488734023 + Norms of the Right Residuals + Root I= 1 Norm= 1.38D-06 Max= 2.14D-07 + Root I= 2 Norm= 2.94D-06 Max= 6.37D-07 + Root I= 3 Norm= 5.60D-07 Max= 1.03D-07 + Root I= 4 Norm= 4.10D-07 Max= 8.36D-08 + Root I= 5 Norm= 4.56D-07 Max= 9.24D-08 + Root I= 6 Norm= 1.66D-07 Max= 2.86D-08 + Root I= 7 Norm= 1.43D-07 Max= 1.63D-08 + Root I= 8 Norm= 3.64D-07 Max= 6.24D-08 + Root I= 9 Norm= 1.44D-07 Max= 2.46D-08 + Root I= 10 Norm= 1.45D-07 Max= 2.13D-08 + New vectors created: 1 + + Right Eigenvector. + + Vector Nr. 129 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 129, NOld= 128, NNew= 1 + Right eigenvalues (eV) at iteration 17 + Root 1 = 9.440051041654 + Root 2 = 9.445539325288 + Root 3 = 12.857538538258 + Root 4 = 12.863438878358 + Root 5 = 16.060080933449 + Root 6 = 16.246580984555 + Root 7 = 16.246580984555 + Root 8 = 16.282655064168 + Root 9 = 16.375488734035 + Root 10 = 16.375488734035 + Norms of the Right Residuals + Root I= 1 Norm= 1.38D-06 Max= 2.14D-07 + Root I= 2 Norm= 2.94D-06 Max= 6.37D-07 + Root I= 3 Norm= 5.60D-07 Max= 1.03D-07 + Root I= 4 Norm= 4.10D-07 Max= 8.36D-08 + Root I= 5 Norm= 4.56D-07 Max= 9.24D-08 + Root I= 6 Norm= 1.48D-07 Max= 2.36D-08 + Root I= 7 Norm= 1.31D-07 Max= 1.43D-08 + Root I= 8 Norm= 3.64D-07 Max= 6.24D-08 + Root I= 9 Norm= 1.72D-07 Max= 2.98D-08 + Root I= 10 Norm= 1.55D-07 Max= 1.90D-08 + New vectors created: 0 + Final Eigenvalues for Irrep 1: + Root Hartree eV nm + 1 0.346915507497 9.440051041654 131.338471577027 + 2 0.347117198218 9.445539325288 131.262158011516 + 3 0.472505867551 12.857538538258 96.429178238965 + 4 0.472722701069 12.863438878358 96.384947069321 + 5 0.590197140130 16.060080933449 77.200225861736 + 6 0.597050891195 16.246580984555 76.314018106252 + 7 0.597050891195 16.246580984555 76.314018106252 + 8 0.598376589285 16.282655064168 76.144945067862 + 9 0.601788164027 16.375488734035 75.713274611651 + 10 0.601788164027 16.375488734035 75.713274611651 + + ============================================== + + EOM-CCSD transition properties + + ============================================== + + Excitation energies and oscillator strengths: + + ---------------------------------------------- + Excited State 1: Singlet-A 9.4401 eV 131.34 nm f=? + Right Eigenvector + Alpha Singles Amplitudes + I SymI A SymA Value + 1 1 2 1 -0.635032 + Beta Singles Amplitudes + I SymI A SymA Value + 1 1 2 1 -0.635032 + Alpha-Beta Doubles Amplitudes + I SymI J SymJ A SymA B SymB Value + 1 1 1 1 2 1 3 1 0.290706 + 1 1 1 1 3 1 2 1 0.290706 + + ---------------------------------------------- + Excited State 2: Singlet-A 9.4455 eV 131.26 nm f=? + Right Eigenvector + Alpha Singles Amplitudes + I SymI A SymA Value + 1 1 3 1 0.223856 + Beta Singles Amplitudes + I SymI A SymA Value + 1 1 3 1 0.223856 + Alpha-Beta Doubles Amplitudes + I SymI J SymJ A SymA B SymB Value + 1 1 1 1 2 1 2 1 -0.939018 + + ---------------------------------------------- + Excited State 3: Singlet-A 12.8575 eV 96.43 nm f=? + Right Eigenvector + Alpha Singles Amplitudes + I SymI A SymA Value + 1 1 2 1 0.122816 + 1 1 4 1 -0.493028 + Beta Singles Amplitudes + I SymI A SymA Value + 1 1 2 1 0.122816 + 1 1 4 1 -0.493028 + Alpha-Beta Doubles Amplitudes + I SymI J SymJ A SymA B SymB Value + 1 1 1 1 2 1 3 1 0.471443 + 1 1 1 1 3 1 2 1 0.471443 + + ---------------------------------------------- + Excited State 4: Singlet-A 12.8634 eV 96.38 nm f=? + Right Eigenvector + Alpha Singles Amplitudes + I SymI A SymA Value + 1 1 3 1 0.477393 + Beta Singles Amplitudes + I SymI A SymA Value + 1 1 3 1 0.477393 + Alpha-Beta Doubles Amplitudes + I SymI J SymJ A SymA B SymB Value + 1 1 1 1 2 1 2 1 0.280057 + 1 1 1 1 2 1 4 1 -0.453342 + 1 1 1 1 4 1 2 1 -0.453342 + 1 1 1 1 4 1 4 1 -0.156769 + + ---------------------------------------------- + Excited State 5: Singlet-A 16.0601 eV 77.20 nm f=? + Right Eigenvector + Alpha Singles Amplitudes + I SymI A SymA Value + 1 1 4 1 0.185985 + 1 1 10 1 -0.429859 + Beta Singles Amplitudes + I SymI A SymA Value + 1 1 4 1 0.185985 + 1 1 10 1 -0.429859 + Alpha-Beta Doubles Amplitudes + I SymI J SymJ A SymA B SymB Value + 1 1 1 1 2 1 3 1 0.186877 + 1 1 1 1 2 1 5 1 0.480612 + 1 1 1 1 3 1 2 1 0.186877 + 1 1 1 1 5 1 2 1 0.480612 + + ---------------------------------------------- + Excited State 6: Singlet-A 16.2466 eV 76.31 nm f=? + Right Eigenvector + Alpha Singles Amplitudes + I SymI A SymA Value + 1 1 8 1 0.481540 + 1 1 9 1 -0.128781 + Beta Singles Amplitudes + I SymI A SymA Value + 1 1 8 1 0.481540 + 1 1 9 1 -0.128781 + Alpha-Beta Doubles Amplitudes + I SymI J SymJ A SymA B SymB Value + 1 1 1 1 2 1 6 1 -0.464518 + 1 1 1 1 2 1 7 1 -0.167815 + 1 1 1 1 6 1 2 1 -0.464518 + 1 1 1 1 7 1 2 1 -0.167815 + + ---------------------------------------------- + Excited State 7: Singlet-A 16.2466 eV 76.31 nm f=? + Right Eigenvector + Alpha Singles Amplitudes + I SymI A SymA Value + 1 1 8 1 0.266138 + 1 1 9 1 0.421469 + Beta Singles Amplitudes + I SymI A SymA Value + 1 1 8 1 0.266138 + 1 1 9 1 0.421469 + Alpha-Beta Doubles Amplitudes + I SymI J SymJ A SymA B SymB Value + 1 1 1 1 2 1 7 1 -0.493407 + 1 1 1 1 7 1 2 1 -0.493407 + + ---------------------------------------------- + Excited State 8: Singlet-A 16.2827 eV 76.14 nm f=? + Right Eigenvector + Alpha Singles Amplitudes + I SymI A SymA Value + 1 1 3 1 0.178003 + 1 1 5 1 0.484100 + Beta Singles Amplitudes + I SymI A SymA Value + 1 1 3 1 0.178003 + 1 1 5 1 0.484100 + Alpha-Beta Doubles Amplitudes + I SymI J SymJ A SymA B SymB Value + 1 1 1 1 2 1 2 1 0.143066 + 1 1 1 1 2 1 4 1 0.205601 + 1 1 1 1 2 1 10 1 -0.416273 + 1 1 1 1 4 1 2 1 0.205601 + 1 1 1 1 10 1 2 1 -0.416273 + + ---------------------------------------------- + Excited State 9: Singlet-A 16.3755 eV 75.71 nm f=? + Right Eigenvector + Alpha Singles Amplitudes + I SymI A SymA Value + 1 1 6 1 -0.111113 + 1 1 7 1 0.491389 + Beta Singles Amplitudes + I SymI A SymA Value + 1 1 6 1 -0.111113 + 1 1 7 1 0.491389 + Alpha-Beta Doubles Amplitudes + I SymI J SymJ A SymA B SymB Value + 1 1 1 1 2 1 8 1 -0.183590 + 1 1 1 1 2 1 9 1 -0.452261 + 1 1 1 1 8 1 2 1 -0.183590 + 1 1 1 1 9 1 2 1 -0.452261 + + ---------------------------------------------- + Excited State 10: Singlet-A 16.3755 eV 75.71 nm f=? + Right Eigenvector + Alpha Singles Amplitudes + I SymI A SymA Value + 1 1 6 1 -0.308678 + 1 1 7 1 -0.398156 + Beta Singles Amplitudes + I SymI A SymA Value + 1 1 6 1 -0.308678 + 1 1 7 1 -0.398156 + Alpha-Beta Doubles Amplitudes + I SymI J SymJ A SymA B SymB Value + 1 1 1 1 2 1 8 1 0.465822 + 1 1 1 1 2 1 9 1 0.145793 + 1 1 1 1 8 1 2 1 0.465822 + 1 1 1 1 9 1 2 1 0.145793 + Total Energy, E(EOM-CCSD) = -0.398219525304 + SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=2 NState= 10 LETran= 350. + Discarding MO integrals. + Leave Link 913 at Fri Dec 4 13:25:15 2020, MaxMem= 33554432 cpu: 8.4 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l108.exe) + Variable Step Value + -------- ---- ----------- + 1 67 7.275446 + Leave Link 108 at Fri Dec 4 13:25:16 2020, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe) + --------------------------------------------------------------------------------------------------- + Z-MATRIX (ANGSTROMS AND DEGREES) + CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J + --------------------------------------------------------------------------------------------------- + 1 1 H + 2 2 H 1 3.850000( 1) + --------------------------------------------------------------------------------------------------- + Z-Matrix orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 0.000000 0.000000 3.850000 + --------------------------------------------------------------------- + Symmetry turned off by external request. + Stoichiometry H2 + Framework group D*H[C*(H.H)] + Deg. of freedom 1 + Full point group D*H NOp 8 + Rotational constants (GHZ): 0.0000000 67.6613392 67.6613392 + Leave Link 202 at Fri Dec 4 13:25:16 2020, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) + Standard basis: CC-pVQZ (6D, 10F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + 70 basis functions, 74 primitive gaussians, 70 cartesian basis functions + 1 alpha electrons 1 beta electrons + nuclear repulsion energy 0.1374486256 Hartrees. + IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 + IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 + NAtoms= 2 NActive= 2 NUniq= 2 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 1 integral format. + Two-electron integral symmetry is turned off. + Leave Link 301 at Fri Dec 4 13:25:16 2020, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + NBasis= 70 RedAO= T EigKep= 1.80D-03 NBF= 70 + NBsUse= 70 1.00D-06 EigRej= -1.00D+00 NBFU= 70 + Leave Link 302 at Fri Dec 4 13:25:16 2020, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l308.exe) + Leave Link 308 at Fri Dec 4 13:25:16 2020, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Fri Dec 4 13:25:17 2020, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) + Initial guess from the checkpoint file: "./Gau-33080.chk" + B after Tr= 0.000000 0.000000 0.047243 + Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. + Guess basis will be translated and rotated to current coordinates. + JPrj=2 DoOrth=T DoCkMO=T. + Generating alternative initial guess. + ExpMin= 8.99D-02 ExpMax= 8.26D+01 ExpMxC= 8.26D+01 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 + Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Harris En=-0.933627656435031 + Leave Link 401 at Fri Dec 4 13:25:17 2020, MaxMem= 33554432 cpu: 0.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe) + Closed shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + Two-electron integral symmetry not used. + Keep R1 ints in memory in canonical form, NReq=5071136. + IVT= 34094 IEndB= 34094 NGot= 33554432 MDV= 30431484 + LenX= 30431484 LenY= 30426143 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 2485 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + + Cycle 1 Pass 1 IDiag 1: + E=-0.795290744145978 + DIIS: error= 1.01D-04 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin=-0.795290744145978 IErMin= 1 ErrMin= 1.01D-04 + ErrMax= 1.01D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.78D-07 BMatP= 1.78D-07 + IDIUse=3 WtCom= 9.99D-01 WtEn= 1.01D-03 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 1.173 Goal= None Shift= 0.000 + RMSDP=2.70D-05 MaxDP=4.20D-04 OVMax= 5.50D-04 + + Cycle 2 Pass 1 IDiag 1: + E=-0.795291265059570 Delta-E= -0.000000520914 Rises=F Damp=F + DIIS: error= 1.71D-05 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin=-0.795291265059570 IErMin= 2 ErrMin= 1.71D-05 + ErrMax= 1.71D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.41D-09 BMatP= 1.78D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.199D+00 0.120D+01 + Coeff: -0.199D+00 0.120D+01 + Gap= 0.150 Goal= None Shift= 0.000 + RMSDP=6.30D-06 MaxDP=1.09D-04 DE=-5.21D-07 OVMax= 1.35D-04 + + Cycle 3 Pass 1 IDiag 1: + E=-0.795291287306271 Delta-E= -0.000000022247 Rises=F Damp=F + DIIS: error= 1.54D-06 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin=-0.795291287306271 IErMin= 3 ErrMin= 1.54D-06 + ErrMax= 1.54D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.16D-11 BMatP= 6.41D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.226D-01-0.168D+00 0.115D+01 + Coeff: 0.226D-01-0.168D+00 0.115D+01 + Gap= 0.150 Goal= None Shift= 0.000 + RMSDP=4.05D-07 MaxDP=8.21D-06 DE=-2.22D-08 OVMax= 8.22D-06 + + Cycle 4 Pass 1 IDiag 1: + E=-0.795291287387564 Delta-E= -0.000000000081 Rises=F Damp=F + DIIS: error= 7.65D-08 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin=-0.795291287387564 IErMin= 4 ErrMin= 7.65D-08 + ErrMax= 7.65D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.33D-14 BMatP= 3.16D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.329D-02 0.256D-01-0.195D+00 0.117D+01 + Coeff: -0.329D-02 0.256D-01-0.195D+00 0.117D+01 + Gap= 0.150 Goal= None Shift= 0.000 + RMSDP=2.95D-08 MaxDP=5.46D-07 DE=-8.13D-11 OVMax= 5.32D-07 + + Cycle 5 Pass 1 IDiag 1: + E=-0.795291287387890 Delta-E= 0.000000000000 Rises=F Damp=F + DIIS: error= 1.11D-08 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin=-0.795291287387890 IErMin= 5 ErrMin= 1.11D-08 + ErrMax= 1.11D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.44D-15 BMatP= 9.33D-14 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.959D-04-0.756D-03 0.618D-02-0.107D+00 0.110D+01 + Coeff: 0.959D-04-0.756D-03 0.618D-02-0.107D+00 0.110D+01 + Gap= 0.150 Goal= None Shift= 0.000 + RMSDP=3.16D-09 MaxDP=8.46D-08 DE=-3.26D-13 OVMax= 1.71D-07 + + SCF Done: E(RHF) = -0.795291287388 A.U. after 5 cycles + NFock= 5 Conv=0.32D-08 -V/T= 2.1560 + KE= 6.879953358465D-01 PE=-1.945633576757D+00 EE= 3.248983279146D-01 + Leave Link 502 at Fri Dec 4 13:25:18 2020, MaxMem= 33554432 cpu: 0.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) + Range of M.O.s used for correlation: 1 70 + NBasis= 70 NAE= 1 NBE= 1 NFC= 0 NFV= 0 + NROrb= 70 NOA= 1 NOB= 1 NVA= 69 NVB= 69 + + **** Warning!!: The largest alpha MO coefficient is 0.12342809D+02 + + Leave Link 801 at Fri Dec 4 13:25:18 2020, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l914.exe) + RHF ground state + Change in basis so generating new CIS guesses. + MDV= 33554432 DFT=F DoStab=F Mixed=F DoRPA=F DoScal=F NonHer=F + Keep R1, R2, and R3 ints in memory in canonical form, NReq=11207707. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 2485 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Making orbital integer symmetry assigments: + 40 initial guesses have been made. + Convergence on wavefunction: 0.001000000000000 + Davidson Disk Diagonalization: ConvIn= 1.00D-03 SkipCon=T Conv= 1.00D-03. + Max sub-space: 200 roots to seek: 40 dimension of matrix: 138 + Iteration 1 Dimension 40 NMult 0 NNew 40 + CISAX will form 40 AO SS matrices at one time. + NMat= 40 NSing= 40 JSym2X= 0. + New state 5 was old state 6 + New state 6 was old state 5 + Excitation Energies [eV] at current iteration: + Root 1 : 5.165514224240656 + Root 2 : 10.449368943958280 + Root 3 : 11.961436132617930 + Root 4 : 15.674610962078850 + Root 5 : 15.927242318097400 + Root 6 : 15.927242375443760 + Root 7 : 15.943143384541340 + Root 8 : 15.943143402416760 + Root 9 : 16.736601092011670 + Root 10 : 33.094411336684800 + Root 11 : 33.153286680166130 + Root 12 : 49.791364030224050 + Root 13 : 50.527544595970210 + Root 14 : 50.527544605246430 + Root 15 : 50.695376769690860 + Root 16 : 50.695376802467360 + Root 17 : 51.897847588905920 + Root 18 : 56.243622280472200 + Root 19 : 56.243623509324440 + Root 20 : 56.250421347270870 + Root 21 : 56.250422045411870 + Root 22 : 56.267258507602670 + Root 23 : 56.267258507602790 + Root 24 : 56.268866689745540 + Root 25 : 56.268866689745610 + Root 26 : 56.273808554416900 + Root 27 : 56.309462974182710 + Root 28 : 82.927035391833170 + Root 29 : 83.000465793136400 + Root 30 : 118.724216349749900 + Root 31 : 119.518178706722000 + Root 32 : 119.518178710230600 + Root 33 : 119.695191950977900 + Root 34 : 119.695191951209200 + Root 35 : 120.984171116645600 + Root 36 : 162.440174659918500 + Root 37 : 162.440576350798000 + Root 38 : 162.440807073072200 + Root 39 : 162.440976667061200 + Root 40 : 162.441053842175000 + Iteration 2 Dimension 61 NMult 40 NNew 21 + CISAX will form 21 AO SS matrices at one time. + NMat= 21 NSing= 21 JSym2X= 0. + Root 1 has converged. + Root 2 has converged. + Root 3 has converged. + Root 4 has converged. + New state 5 was old state 6 + Root 5 not converged, maximum delta is 0.125631448672974 + New state 6 was old state 5 + Root 6 not converged, maximum delta is 0.125631448949613 + New state 7 was old state 8 + Root 7 not converged, maximum delta is 0.127096698156037 + New state 8 was old state 7 + Root 8 not converged, maximum delta is 0.127096698426131 + Root 9 has converged. + Root 10 has converged. + Excitation Energies [eV] at current iteration: + Root 1 : 5.165482177386867 Change is -0.000032046853790 + Root 2 : 10.449325356839260 Change is -0.000043587119015 + Root 3 : 11.961379035852960 Change is -0.000057096764971 + Root 4 : 15.674604513124680 Change is -0.000006448954168 + Root 5 : 15.927236229146390 Change is -0.000006146297369 + Root 6 : 15.927236229146420 Change is -0.000006088950983 + Root 7 : 15.943136020306760 Change is -0.000007382110000 + Root 8 : 15.943136020306770 Change is -0.000007364234568 + Root 9 : 16.736587434401830 Change is -0.000013657609841 + Root 10 : 33.094289217375710 Change is -0.000122119309093 + Root 11 : 33.153161071698730 Change is -0.000125608467405 + Root 12 : 49.791298767227840 Change is -0.000065262996217 + Root 13 : 50.527479308164790 Change is -0.000065297081639 + Root 14 : 50.527479308165220 Change is -0.000065287804989 + Root 15 : 50.695311855962150 Change is -0.000064946505218 + Root 16 : 50.695311855962300 Change is -0.000064913728560 + Root 17 : 51.897780945824170 Change is -0.000066643081741 + Root 18 : 56.243483274461370 Change is -0.000139006010825 + Root 19 : 56.243483274461620 Change is -0.000140234862822 + Root 20 : 56.250285835806120 Change is -0.000136209605747 + Root 21 : 56.250285835806230 Change is -0.000135511464634 + Root 22 : 56.267117988984980 Change is -0.000140518617690 + Root 23 : 56.267117988985110 Change is -0.000140518617678 + Root 24 : 56.268726856662630 Change is -0.000139833082984 + Root 25 : 56.268726856662650 Change is -0.000139833082900 + Root 26 : 56.273674972403600 Change is -0.000133582013302 + Root 27 : 56.309323715421290 Change is -0.000139258761424 + Root 28 : 82.926351759662720 Change is -0.000683632170450 + Root 29 : 82.999779653587890 Change is -0.000686139548506 + Root 30 : 118.723770905036600 Change is -0.000445444713216 + Root 31 : 119.517728610994000 Change is -0.000450099236640 + Root 32 : 119.517728610995900 Change is -0.000450095726108 + Root 33 : 119.694739286030700 Change is -0.000452665178462 + Root 34 : 119.694739286030800 Change is -0.000452664947072 + Root 35 : 120.983720934380100 Change is -0.000450182265494 + Root 36 : 162.440174460736500 Change is -0.000000199182005 + Root 37 : 162.440576079090400 Change is -0.000000271707588 + Root 38 : 162.440806850332200 Change is -0.000000222739950 + Root 39 : 162.440806850332400 Change is -0.000169816728788 + Root 40 : 162.441053657715000 Change is -0.000000184459990 + Convergence achieved on expansion vectors. + *********************************************************************** + Excited states from singles matrix: + *********************************************************************** + + 1PDM for each excited state written to RWF 633 + Ground to excited state transition densities written to RWF 633 + Ground to excited state transition electric dipole moments (Au): + state X Y Z Dip. S. Osc. + 1 0.0000 0.0000 5.0642 25.6464 3.2456 + 2 0.0000 0.0000 0.0000 0.0000 0.0000 + 3 0.0000 0.0000 -0.4750 0.2256 0.0661 + 4 0.0000 0.0000 0.0000 0.0000 0.0000 + 5 -0.8539 1.2314 0.0000 2.2455 0.8762 + 6 1.2314 0.8539 0.0000 2.2455 0.8762 + 7 0.0000 0.0000 0.0000 0.0000 0.0000 + 8 0.0000 0.0000 0.0000 0.0000 0.0000 + 9 0.0000 0.0000 1.2918 1.6688 0.6843 + 10 0.0000 0.0000 0.0000 0.0000 0.0000 + Ground to excited state transition velocity dipole moments (Au): + state X Y Z Dip. S. Osc. + 1 0.0000 0.0000 -0.0681 0.0046 0.0163 + 2 0.0000 0.0000 0.0000 0.0000 0.0000 + 3 0.0000 0.0000 -0.1679 0.0282 0.0428 + 4 0.0000 0.0000 0.0000 0.0000 0.0000 + 5 0.3293 -0.4749 0.0000 0.3339 0.3803 + 6 -0.4749 -0.3293 0.0000 0.3339 0.3803 + 7 0.0000 0.0000 0.0000 0.0000 0.0000 + 8 0.0000 0.0000 0.0000 0.0000 0.0000 + 9 0.0000 0.0000 -0.5154 0.2656 0.2879 + 10 0.0000 0.0000 0.0000 0.0000 0.0000 + Ground to excited state transition magnetic dipole moments (Au): + state X Y Z + 1 0.0000 0.0000 0.0000 + 2 0.0000 0.0000 0.0000 + 3 0.0000 0.0000 0.0000 + 4 0.0000 0.0000 0.0000 + 5 1.7274 1.1979 0.0000 + 6 1.1979 -1.7274 0.0000 + 7 -1.7167 -1.0961 0.0000 + 8 1.0961 -1.7167 0.0000 + 9 0.0000 0.0000 0.0000 + 10 0.0000 0.0000 0.0000 + Ground to excited state transition velocity quadrupole moments (Au): + state XX YY ZZ XY XZ YZ + 1 0.0000 0.0000 -0.4954 0.0000 0.0000 0.0000 + 2 -0.7107 -0.7107 0.1643 0.0000 0.0000 0.0000 + 3 0.0000 0.0000 -1.2218 0.0000 0.0000 0.0000 + 4 0.1886 0.1886 4.1539 0.0000 0.0000 0.0000 + 5 0.0000 0.0000 0.0000 0.0000 1.1979 -1.7274 + 6 0.0000 0.0000 0.0000 0.0000 -1.7274 -1.1979 + 7 0.0000 0.0000 0.0000 0.0000 -1.1434 1.7908 + 8 0.0000 0.0000 0.0000 0.0000 -1.7908 -1.1434 + 9 0.0000 0.0000 -3.7495 0.0000 0.0000 0.0000 + 10 0.1333 0.1333 -0.0241 0.0000 0.0000 0.0000 + <0|del|b> * + <0|del|b> * + Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss) + state XX YY ZZ R(velocity) E-M Angle + 1 0.0000 0.0000 0.0000 0.0000 90.00 + 2 0.0000 0.0000 0.0000 0.0000 90.00 + 3 0.0000 0.0000 0.0000 0.0000 90.00 + 4 0.0000 0.0000 0.0000 0.0000 90.00 + 5 0.0000 0.0000 0.0000 0.0000 90.00 + 6 0.0000 0.0000 0.0000 0.0000 90.00 + 7 0.0001 -0.0001 0.0000 0.0000 90.00 + 8 -0.0001 0.0001 0.0000 0.0000 90.00 + 9 0.0000 0.0000 0.0000 0.0000 90.00 + 10 0.0000 0.0000 0.0000 0.0000 90.00 + 1/2[<0|r|b>* + (<0|rxdel|b>*)*] + Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss) + state XX YY ZZ R(length) + 1 0.0000 0.0000 0.0000 0.0000 + 2 0.0000 0.0000 0.0000 0.0000 + 3 0.0000 0.0000 0.0000 0.0000 + 4 0.0000 0.0000 0.0000 0.0000 + 5 1043.0997 -1043.1001 0.0000 -0.0001 + 6 -1043.1001 1043.0997 0.0000 -0.0001 + 7 0.0045 -0.0045 0.0000 0.0000 + 8 -0.0045 0.0045 0.0000 0.0000 + 9 0.0000 0.0000 0.0000 0.0000 + 10 0.0000 0.0000 0.0000 0.0000 + 1/2[<0|del|b>* + (<0|r|b>*)*] (Au) + state X Y Z Dip. S. Osc.(frdel) + 1 0.0000 0.0000 -0.3449 0.3449 0.2299 + 2 0.0000 0.0000 0.0000 0.0000 0.0000 + 3 0.0000 0.0000 0.0798 -0.0798 -0.0532 + 4 0.0000 0.0000 0.0000 0.0000 0.0000 + 5 -0.2812 -0.5847 0.0000 0.8659 0.5773 + 6 -0.5847 -0.2812 0.0000 0.8659 0.5773 + 7 0.0000 0.0000 0.0000 0.0000 0.0000 + 8 0.0000 0.0000 0.0000 0.0000 0.0000 + 9 0.0000 0.0000 -0.6658 0.6658 0.4438 + 10 0.0000 0.0000 0.0000 0.0000 0.0000 + + Excitation energies and oscillator strengths: + + Excited state symmetry could not be determined. + Excited State 1: Singlet-?Sym 5.1655 eV 240.02 nm f=3.2456 =0.000 + 1 -> 2 0.69065 + 1 -> 4 0.14450 + + Excited state symmetry could not be determined. + Excited State 2: Singlet-?Sym 10.4493 eV 118.65 nm f=0.0000 =0.000 + 1 -> 3 0.70653 + + Excited state symmetry could not be determined. + Excited State 3: Singlet-?Sym 11.9614 eV 103.65 nm f=0.0661 =0.000 + 1 -> 2 -0.14260 + 1 -> 4 0.69159 + + Excited state symmetry could not be determined. + Excited State 4: Singlet-?Sym 15.6746 eV 79.10 nm f=0.0000 =0.000 + 1 -> 5 0.70651 + + Excited state symmetry could not be determined. + Excited State 5: Singlet-?Sym 15.9272 eV 77.84 nm f=0.8762 =0.000 + 1 -> 6 0.42255 + 1 -> 7 -0.56694 + + Excited state symmetry could not be determined. + Excited State 6: Singlet-?Sym 15.9272 eV 77.84 nm f=0.8762 =0.000 + 1 -> 6 0.56694 + 1 -> 7 0.42255 + + Excited state symmetry could not be determined. + Excited State 7: Singlet-?Sym 15.9431 eV 77.77 nm f=0.0000 =0.000 + 1 -> 8 0.64427 + 1 -> 9 -0.29134 + + Excited state symmetry could not be determined. + Excited State 8: Singlet-?Sym 15.9431 eV 77.77 nm f=0.0000 =0.000 + 1 -> 8 0.29134 + 1 -> 9 0.64427 + + Excited state symmetry could not be determined. + Excited State 9: Singlet-?Sym 16.7366 eV 74.08 nm f=0.6843 =0.000 + 1 -> 10 0.70509 + + Excited state symmetry could not be determined. + Excited State 10: Singlet-?Sym 33.0943 eV 37.46 nm f=0.0000 =0.000 + 1 -> 12 0.70705 + This state for optimization and/or second-order correction. + Total Energy, E(CIS) = 0.420901515854 + Copying the excited state density for this state as the 1-particle RhoCI density. + SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 10 LETran= 190. + Leave Link 914 at Fri Dec 4 13:25:21 2020, MaxMem= 33554432 cpu: 0.6 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) + Windowed orbitals will be sorted by symmetry type. + Range of M.O.s used for correlation: 1 70 + NBasis= 70 NAE= 1 NBE= 1 NFC= 0 NFV= 0 + NROrb= 70 NOA= 1 NOB= 1 NVA= 69 NVB= 69 + + **** Warning!!: The largest alpha MO coefficient is 0.12342809D+02 + + Leave Link 801 at Fri Dec 4 13:25:21 2020, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe) + Closed-shell transformation, MDV= 33554432 ITran=4 ISComp=1. + Semi-Direct transformation. + ModeAB= 4 MOrb= 1 LenV= 33277481 + LASXX= 166635 LTotXX= 166635 LenRXX= 340516 + LTotAB= 173881 MaxLAS= 157290 LenRXY= 0 + NonZer= 507151 LenScr= 1441792 LnRSAI= 157290 + LnScr1= 720896 LExtra= 0 Total= 2660494 + MaxDsk= -1 SrtSym= T ITran= 4 + DoSDTr: NPSUse= 1 + JobTyp=0 Pass 1: I= 1 to 1. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Complete sort for second half transformation. + Second half transformation complete. + Spin components of T(2) and E(2): + alpha-alpha T2 = 0.0000000000D+00 E2= 0.0000000000D+00 + alpha-beta T2 = 0.4239085872D+00 E2= -0.1478183848D+00 + beta-beta T2 = 0.0000000000D+00 E2= 0.0000000000D+00 + ANorm= 0.1193276409D+01 + E2 = -0.1478183848D+00 EUMP2 = -0.94310967222531D+00 + Leave Link 804 at Fri Dec 4 13:25:21 2020, MaxMem= 33554432 cpu: 0.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe) + CIDS: MDV= 33554432. + IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0 + Using DD3R+UMP44R for 1st iteration, S=T. + Using DD4RQ for 2nd and later iterations. + Keep R2 and R3 ints in memory in canonical form, NReq=8119048. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 2485 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Coupled Cluster theory with single and double substitutions + =========================================================== + Iterations= 50 Convergence= 0.100D-07 + Iteration Nr. 1 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + MP4(R+Q)= 0.62661483D-01 + Maximum subspace dimension= 5 + Norm of the A-vectors is 2.5594356D-01 conv= 1.00D-06. + RLE energy= -0.1852686048 + E3= -0.93401221D-01 EUMP3= -0.10365108932D+01 + E4(DQ)= -0.31089346D-01 UMP4(DQ)= -0.10676002391D+01 + E4(SDQ)= -0.50213099D-01 UMP4(SDQ)= -0.10867239922D+01 + VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: + DE(Corr)= -0.17770468 E(Corr)= -0.97299596670 + NORM(A)= 0.13755989D+01 + Iteration Nr. 2 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Norm of the A-vectors is 1.1649295D-01 conv= 1.00D-06. + RLE energy= -0.2247406951 + DE(Corr)= -0.21268383 E(CORR)= -1.0079751189 Delta=-3.50D-02 + NORM(A)= 0.15086688D+01 + Iteration Nr. 3 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Norm of the A-vectors is 1.4652711D-01 conv= 1.00D-06. + RLE energy= -0.1841830619 + DE(Corr)= -0.19669639 E(CORR)= -0.99198767328 Delta= 1.60D-02 + NORM(A)= 0.13500029D+01 + Iteration Nr. 4 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Norm of the A-vectors is 1.2254048D-01 conv= 1.00D-06. + RLE energy= -0.2102822361 + DE(Corr)= -0.20805823 E(CORR)= -1.0033495189 Delta=-1.14D-02 + NORM(A)= 0.14501740D+01 + Iteration Nr. 5 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Norm of the A-vectors is 3.6475456D-02 conv= 1.00D-06. + RLE energy= -0.2036821084 + DE(Corr)= -0.20344222 E(CORR)= -0.99873350396 Delta= 4.62D-03 + NORM(A)= 0.14234364D+01 + Iteration Nr. 6 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Norm of the A-vectors is 6.4714129D-03 conv= 1.00D-06. + RLE energy= -0.2046996330 + DE(Corr)= -0.20488611 E(CORR)= -1.0001773942 Delta=-1.44D-03 + NORM(A)= 0.14275399D+01 + Iteration Nr. 7 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Norm of the A-vectors is 3.4459288D-05 conv= 1.00D-06. + RLE energy= -0.2046861520 + DE(Corr)= -0.20469837 E(CORR)= -0.99998965736 Delta= 1.88D-04 + NORM(A)= 0.14274926D+01 + Iteration Nr. 8 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Norm of the A-vectors is 1.0408772D-04 conv= 1.00D-06. + RLE energy= -0.2047019943 + DE(Corr)= -0.20470540 E(CORR)= -0.99999669170 Delta=-7.03D-06 + NORM(A)= 0.14275538D+01 + Iteration Nr. 9 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Norm of the A-vectors is 1.7248054D-05 conv= 1.00D-06. + RLE energy= -0.2047027955 + DE(Corr)= -0.20470108 E(CORR)= -0.99999236736 Delta= 4.32D-06 + NORM(A)= 0.14275571D+01 + Iteration Nr. 10 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Norm of the A-vectors is 1.0669446D-05 conv= 1.00D-06. + RLE energy= -0.2047008969 + DE(Corr)= -0.20470092 E(CORR)= -0.99999220691 Delta= 1.60D-07 + NORM(A)= 0.14275500D+01 + Iteration Nr. 11 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Norm of the A-vectors is 3.1525099D-06 conv= 1.00D-06. + RLE energy= -0.2047013553 + DE(Corr)= -0.20470149 E(CORR)= -0.99999277748 Delta=-5.71D-07 + NORM(A)= 0.14275518D+01 + Iteration Nr. 12 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Norm of the A-vectors is 1.8096011D-07 conv= 1.00D-06. + RLE energy= -0.2047013750 + DE(Corr)= -0.20470139 E(CORR)= -0.99999267713 Delta= 1.00D-07 + NORM(A)= 0.14275519D+01 + Iteration Nr. 13 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Norm of the A-vectors is 3.1466518D-08 conv= 1.00D-06. + RLE energy= -0.2047013755 + DE(Corr)= -0.20470138 E(CORR)= -0.99999266631 Delta= 1.08D-08 + NORM(A)= 0.14275519D+01 + Iteration Nr. 14 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Norm of the A-vectors is 2.1526376D-08 conv= 1.00D-06. + RLE energy= -0.2047013830 + DE(Corr)= -0.20470138 E(CORR)= -0.99999266699 Delta=-6.78D-10 + NORM(A)= 0.14275519D+01 + CI/CC converged in 14 iterations to DelEn=-6.78D-10 Conv= 1.00D-08 ErrA1= 2.15D-08 Conv= 1.00D-06 + Dominant configurations: + *********************** + Spin Case I J A B Value + AA 1 3 0.170883D+00 + ABAB 1 1 2 2 -0.963324D+00 + ABAB 1 1 2 4 0.147020D+00 + ABAB 1 1 4 2 0.147020D+00 + Largest amplitude= 9.63D-01 + + Z-AMPLITUDE ITERATIONS + + + ====================================== + + EOM-CCSD + + ====================================== + + Processing Closed Shell Singlets + + ***************************************************** + Starting Irrep 1 + Dimension of the space: + Singles AA= 69, Singles BB= 69, Doubles AA= 0, + Doubles AB= 4761, Doubles BB= 0, Total= 4830 + EnOnly = T DoTwo = F, DoSame = F, DoRgt = T, DoLft = F, DoTrip = F, + MSek = 10, InMSek = 10, MConv = 10, MaxMI = 200, Conv = 1.00D-05 + + Right Eigenvector. + + Vector Nr. 1 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 2 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 3 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 4 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 5 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 6 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 7 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 8 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 9 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 10 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 10, NOld= 0, NNew= 10 + Right eigenvalues (eV) at iteration 1 + Root 1 = 10.831485663298 + Root 2 = 15.608320098733 + Root 3 = 17.723887710043 + Root 4 = 21.024382007795 + Root 5 = 21.298525189037 + Root 6 = 21.298525189037 + Root 7 = 21.325352387807 + Root 8 = 21.325352387807 + Root 9 = 22.177664626145 + Root 10 = 38.705314254412 + Right complex eigenvalues found among the MSek states: 4 + Norms of the Right Residuals + Root I= 1 Norm= 3.86D-01 Max= 6.75D-02 + Root I= 2 Norm= 4.67D-01 Max= 1.89D-01 + Root I= 3 Norm= 5.00D-01 Max= 1.39D-01 + Root I= 4 Norm= 3.71D-01 Max= 1.66D-01 + Root I= 5 Norm= 3.78D-01 Max= 1.85D-01 + Root I= 6 Norm= 3.78D-01 Max= 1.81D-01 + Root I= 7 Norm= 4.04D-01 Max= 1.95D-01 + Root I= 8 Norm= 4.04D-01 Max= 1.55D-01 + Root I= 9 Norm= 4.08D-01 Max= 1.65D-01 + Root I= 10 Norm= 5.96D-01 Max= 2.14D-01 + Root I= 11 Norm= 8.72D-01 Max= 7.79D-01 + Root I= 12 Norm= 8.72D-01 Max= 7.86D-01 + Root I= 13 Norm= 9.24D-01 Max= 8.30D-01 + Root I= 14 Norm= 9.24D-01 Max= 7.56D-01 + New vectors created: 14 + + Right Eigenvector. + + Vector Nr. 11 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 12 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 13 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 14 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 15 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 16 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 17 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 18 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 19 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 20 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 21 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 22 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 23 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 24 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 24, NOld= 10, NNew= 14 + Right eigenvalues (eV) at iteration 2 + Root 1 = 9.582132671122 + Root 2 = 12.239351301277 + Root 3 = 12.995380965914 + Root 4 = 13.135054535974 + Root 5 = 16.373398011745 + Root 6 = 16.455780648457 + Root 7 = 16.455780648457 + Root 8 = 16.596384512181 + Root 9 = 16.596384512181 + Root 10 = 21.117633709599 + Right complex eigenvalues found among the MSek states: 4 + Norms of the Right Residuals + Root I= 1 Norm= 1.17D-01 Max= 4.03D-02 + Root I= 2 Norm= 5.91D-01 Max= 1.58D-01 + Root I= 3 Norm= 1.14D-01 Max= 5.59D-02 + Root I= 4 Norm= 1.97D-01 Max= 1.02D-01 + Root I= 5 Norm= 1.61D-01 Max= 4.54D-02 + Root I= 6 Norm= 1.03D-01 Max= 3.72D-02 + Root I= 7 Norm= 1.03D-01 Max= 4.05D-02 + Root I= 8 Norm= 1.09D-01 Max= 4.80D-02 + Root I= 9 Norm= 1.09D-01 Max= 4.40D-02 + Root I= 10 Norm= 3.12D-01 Max= 1.06D-01 + Root I= 11 Norm= 6.37D-01 Max= 3.27D-01 + Root I= 12 Norm= 6.37D-01 Max= 3.01D-01 + Root I= 13 Norm= 6.80D-01 Max= 3.32D-01 + Root I= 14 Norm= 6.80D-01 Max= 3.82D-01 + New vectors created: 14 + + Right Eigenvector. + + Vector Nr. 25 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 26 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 27 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 28 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 29 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 30 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 31 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 32 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 33 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 34 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 35 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 36 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 37 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 38 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 38, NOld= 24, NNew= 14 + Right eigenvalues (eV) at iteration 3 + Root 1 = 9.489308481055 + Root 2 = 11.722511013553 + Root 3 = 12.849326458802 + Root 4 = 12.880238439550 + Root 5 = 16.097291063170 + Root 6 = 16.276082583549 + Root 7 = 16.276082583549 + Root 8 = 16.399838302259 + Root 9 = 16.399838302259 + Root 10 = 18.990839507646 + Right complex eigenvalues found among the MSek states: 4 + Norms of the Right Residuals + Root I= 1 Norm= 2.10D-02 Max= 4.68D-03 + Root I= 2 Norm= 5.08D-01 Max= 1.49D-01 + Root I= 3 Norm= 2.47D-02 Max= 5.11D-03 + Root I= 4 Norm= 1.07D-01 Max= 2.77D-02 + Root I= 5 Norm= 3.49D-02 Max= 8.08D-03 + Root I= 6 Norm= 1.99D-02 Max= 5.13D-03 + Root I= 7 Norm= 1.99D-02 Max= 5.60D-03 + Root I= 8 Norm= 2.28D-02 Max= 6.19D-03 + Root I= 9 Norm= 2.28D-02 Max= 6.48D-03 + Root I= 10 Norm= 6.03D-01 Max= 1.23D-01 + Root I= 11 Norm= 6.36D-01 Max= 3.44D-01 + Root I= 12 Norm= 6.36D-01 Max= 2.88D-01 + Root I= 13 Norm= 6.96D-01 Max= 3.34D-01 + Root I= 14 Norm= 6.96D-01 Max= 3.99D-01 + New vectors created: 14 + + Right Eigenvector. + + Vector Nr. 39 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 40 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 41 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 42 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 43 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 44 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 45 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 46 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 47 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 48 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 49 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 50 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 51 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 52 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 52, NOld= 38, NNew= 14 + Right eigenvalues (eV) at iteration 4 + Root 1 = 9.491591766768 + Root 2 = 9.617984309529 + Root 3 = 12.844596145695 + Root 4 = 12.852134358354 + Root 5 = 16.073573737969 + Root 6 = 16.250558561360 + Root 7 = 16.250558561360 + Root 8 = 16.359666235289 + Root 9 = 16.374891418396 + Root 10 = 16.374891418396 + Right complex eigenvalues found among the MSek states: 4 + Norms of the Right Residuals + Root I= 1 Norm= 3.61D-03 Max= 7.99D-04 + Root I= 2 Norm= 1.59D-01 Max= 2.62D-02 + Root I= 3 Norm= 4.57D-03 Max= 1.02D-03 + Root I= 4 Norm= 1.04D-02 Max= 2.16D-03 + Root I= 5 Norm= 9.07D-03 Max= 2.25D-03 + Root I= 6 Norm= 4.85D-03 Max= 1.02D-03 + Root I= 7 Norm= 4.85D-03 Max= 1.00D-03 + Root I= 8 Norm= 9.41D-02 Max= 2.05D-02 + Root I= 9 Norm= 5.12D-03 Max= 1.07D-03 + Root I= 10 Norm= 5.12D-03 Max= 1.14D-03 + Root I= 11 Norm= 6.54D-01 Max= 3.64D-01 + Root I= 12 Norm= 6.54D-01 Max= 3.04D-01 + Root I= 13 Norm= 6.76D-01 Max= 3.86D-01 + Root I= 14 Norm= 6.76D-01 Max= 3.68D-01 + New vectors created: 14 + + Right Eigenvector. + + Vector Nr. 53 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 54 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 55 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 56 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 57 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 58 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 59 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 60 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 61 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 62 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 63 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 64 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 65 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 66 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 66, NOld= 52, NNew= 14 + Right eigenvalues (eV) at iteration 5 + Root 1 = 9.491579940785 + Root 2 = 9.500646559717 + Root 3 = 12.842615438969 + Root 4 = 12.846855909047 + Root 5 = 16.067042592501 + Root 6 = 16.248700031003 + Root 7 = 16.248700031003 + Root 8 = 16.292778215653 + Root 9 = 16.373048162993 + Root 10 = 16.373048162993 + Right complex eigenvalues found among the MSek states: 4 + Norms of the Right Residuals + Root I= 1 Norm= 6.29D-04 Max= 1.35D-04 + Root I= 2 Norm= 2.57D-02 Max= 5.68D-03 + Root I= 3 Norm= 8.27D-04 Max= 1.91D-04 + Root I= 4 Norm= 1.56D-03 Max= 3.05D-04 + Root I= 5 Norm= 1.68D-03 Max= 3.02D-04 + Root I= 6 Norm= 8.99D-04 Max= 1.45D-04 + Root I= 7 Norm= 8.99D-04 Max= 1.69D-04 + Root I= 8 Norm= 1.31D-02 Max= 2.74D-03 + Root I= 9 Norm= 8.61D-04 Max= 1.38D-04 + Root I= 10 Norm= 8.61D-04 Max= 1.44D-04 + Root I= 11 Norm= 7.06D-01 Max= 3.96D-01 + Root I= 12 Norm= 7.06D-01 Max= 3.69D-01 + Root I= 13 Norm= 6.70D-01 Max= 3.54D-01 + Root I= 14 Norm= 6.70D-01 Max= 3.88D-01 + New vectors created: 14 + + Right Eigenvector. + + Vector Nr. 67 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 68 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 69 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 70 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 71 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 72 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 73 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 74 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 75 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 76 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 77 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 78 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 79 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 80 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 80, NOld= 66, NNew= 14 + Right eigenvalues (eV) at iteration 6 + Root 1 = 9.491603541034 + Root 2 = 9.497204364547 + Root 3 = 12.842685297720 + Root 4 = 12.846618234661 + Root 5 = 16.066214555635 + Root 6 = 16.248576916792 + Root 7 = 16.248576916792 + Root 8 = 16.286666829452 + Root 9 = 16.372940103735 + Root 10 = 16.372940103735 + Right complex eigenvalues found among the MSek states: 2 + Norms of the Right Residuals + Root I= 1 Norm= 6.06D-05 Max= 1.26D-05 + Root I= 2 Norm= 4.72D-03 Max= 9.18D-04 + Root I= 3 Norm= 8.75D-05 Max= 1.83D-05 + Root I= 4 Norm= 2.26D-04 Max= 4.35D-05 + Root I= 5 Norm= 2.36D-04 Max= 4.67D-05 + Root I= 6 Norm= 6.79D-05 Max= 1.50D-05 + Root I= 7 Norm= 6.79D-05 Max= 1.56D-05 + Root I= 8 Norm= 2.27D-03 Max= 3.92D-04 + Root I= 9 Norm= 6.47D-05 Max= 1.41D-05 + Root I= 10 Norm= 5.88D-05 Max= 1.23D-05 + Root I= 11 Norm= 6.36D-01 Max= 3.51D-01 + Root I= 12 Norm= 6.36D-01 Max= 2.97D-01 + New vectors created: 12 + + Right Eigenvector. + + Vector Nr. 81 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 82 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 83 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 84 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 85 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 86 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 87 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 88 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 89 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 90 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 91 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 92 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 92, NOld= 80, NNew= 12 + Right eigenvalues (eV) at iteration 7 + Root 1 = 9.491602332226 + Root 2 = 9.496069292680 + Root 3 = 12.842679775057 + Root 4 = 12.846577724551 + Root 5 = 16.066230274902 + Root 6 = 16.248573145952 + Root 7 = 16.248573145952 + Root 8 = 16.285720015754 + Root 9 = 16.372943224941 + Root 10 = 16.372943224941 + Norms of the Right Residuals + Root I= 1 Norm= 6.86D-06 Max= 1.27D-06 + Root I= 2 Norm= 5.14D-04 Max= 1.12D-04 + Root I= 3 Norm= 1.03D-05 Max= 1.99D-06 + Root I= 4 Norm= 2.31D-05 Max= 4.53D-06 + Root I= 5 Norm= 2.83D-05 Max= 4.54D-06 + Root I= 6 Norm= 7.51D-06 Max= 1.27D-06 + Root I= 7 Norm= 7.50D-06 Max= 1.41D-06 + Root I= 8 Norm= 3.66D-04 Max= 8.31D-05 + Root I= 9 Norm= 6.73D-06 Max= 1.22D-06 + Root I= 10 Norm= 6.70D-06 Max= 1.21D-06 + New vectors created: 10 + + Right Eigenvector. + + Vector Nr. 93 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 94 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 95 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 96 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 97 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 98 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 99 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 100 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 101 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 102 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 102, NOld= 92, NNew= 10 + Right eigenvalues (eV) at iteration 8 + Root 1 = 9.491602270379 + Root 2 = 9.496084367563 + Root 3 = 12.842679760539 + Root 4 = 12.846578163128 + Root 5 = 16.066223976121 + Root 6 = 16.248573917161 + Root 7 = 16.248573917161 + Root 8 = 16.285697442482 + Root 9 = 16.372944429927 + Root 10 = 16.372944430182 + Norms of the Right Residuals + Root I= 1 Norm= 9.47D-07 Max= 1.86D-07 + Root I= 2 Norm= 4.87D-05 Max= 1.01D-05 + Root I= 3 Norm= 1.54D-06 Max= 3.13D-07 + Root I= 4 Norm= 2.55D-06 Max= 4.23D-07 + Root I= 5 Norm= 3.41D-06 Max= 5.95D-07 + Root I= 6 Norm= 1.27D-06 Max= 1.98D-07 + Root I= 7 Norm= 1.24D-06 Max= 1.95D-07 + Root I= 8 Norm= 5.52D-05 Max= 1.49D-05 + Root I= 9 Norm= 1.26D-06 Max= 2.28D-07 + Root I= 10 Norm= 1.26D-06 Max= 2.05D-07 + New vectors created: 7 + + Right Eigenvector. + + Vector Nr. 103 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 104 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 105 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 106 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 107 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 108 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 109 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 109, NOld= 102, NNew= 7 + Right eigenvalues (eV) at iteration 9 + Root 1 = 9.491602253553 + Root 2 = 9.496090632590 + Root 3 = 12.842679838581 + Root 4 = 12.846578631806 + Root 5 = 16.066223255759 + Root 6 = 16.248573613051 + Root 7 = 16.248573613204 + Root 8 = 16.285701846401 + Root 9 = 16.372944507150 + Root 10 = 16.372944507758 + Norms of the Right Residuals + Root I= 1 Norm= 3.45D-07 Max= 6.09D-08 + Root I= 2 Norm= 6.68D-06 Max= 1.20D-06 + Root I= 3 Norm= 6.20D-07 Max= 1.24D-07 + Root I= 4 Norm= 1.21D-06 Max= 2.90D-07 + Root I= 5 Norm= 4.21D-07 Max= 6.76D-08 + Root I= 6 Norm= 5.91D-07 Max= 9.11D-08 + Root I= 7 Norm= 5.86D-07 Max= 8.02D-08 + Root I= 8 Norm= 6.91D-06 Max= 1.02D-06 + Root I= 9 Norm= 4.49D-07 Max= 4.84D-08 + Root I= 10 Norm= 4.84D-07 Max= 5.63D-08 + New vectors created: 6 + + Right Eigenvector. + + Vector Nr. 110 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 111 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 112 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 113 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 114 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 115 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 115, NOld= 109, NNew= 6 + Right eigenvalues (eV) at iteration 10 + Root 1 = 9.491602253552 + Root 2 = 9.496090271480 + Root 3 = 12.842679838581 + Root 4 = 12.846578671311 + Root 5 = 16.066223255759 + Root 6 = 16.248573602555 + Root 7 = 16.248573604426 + Root 8 = 16.285702439813 + Root 9 = 16.372944530745 + Root 10 = 16.372944539350 + Norms of the Right Residuals + Root I= 1 Norm= 3.44D-07 Max= 6.09D-08 + Root I= 2 Norm= 7.70D-07 Max= 1.47D-07 + Root I= 3 Norm= 6.20D-07 Max= 1.24D-07 + Root I= 4 Norm= 1.14D-06 Max= 2.37D-07 + Root I= 5 Norm= 4.21D-07 Max= 6.76D-08 + Root I= 6 Norm= 1.25D-07 Max= 1.27D-08 + Root I= 7 Norm= 2.56D-07 Max= 3.66D-08 + Root I= 8 Norm= 7.10D-07 Max= 1.08D-07 + Root I= 9 Norm= 2.46D-07 Max= 2.84D-08 + Root I= 10 Norm= 1.66D-07 Max= 2.12D-08 + New vectors created: 4 + + Right Eigenvector. + + Vector Nr. 116 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 117 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 118 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 119 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 119, NOld= 115, NNew= 4 + Right eigenvalues (eV) at iteration 11 + Root 1 = 9.491602253552 + Root 2 = 9.496090271480 + Root 3 = 12.842679838581 + Root 4 = 12.846578671311 + Root 5 = 16.066223255759 + Root 6 = 16.248573601861 + Root 7 = 16.248573603276 + Root 8 = 16.285702439813 + Root 9 = 16.372944529903 + Root 10 = 16.372944534468 + Norms of the Right Residuals + Root I= 1 Norm= 3.44D-07 Max= 6.09D-08 + Root I= 2 Norm= 7.70D-07 Max= 1.47D-07 + Root I= 3 Norm= 6.20D-07 Max= 1.24D-07 + Root I= 4 Norm= 1.14D-06 Max= 2.37D-07 + Root I= 5 Norm= 4.21D-07 Max= 6.76D-08 + Root I= 6 Norm= 1.22D-07 Max= 1.30D-08 + Root I= 7 Norm= 2.07D-07 Max= 3.02D-08 + Root I= 8 Norm= 7.10D-07 Max= 1.08D-07 + Root I= 9 Norm= 2.15D-07 Max= 2.41D-08 + Root I= 10 Norm= 1.64D-07 Max= 2.07D-08 + New vectors created: 2 + + Right Eigenvector. + + Vector Nr. 120 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 121 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 121, NOld= 119, NNew= 2 + Right eigenvalues (eV) at iteration 12 + Root 1 = 9.491602253552 + Root 2 = 9.496090271480 + Root 3 = 12.842679838581 + Root 4 = 12.846578671311 + Root 5 = 16.066223255759 + Root 6 = 16.248573601814 + Root 7 = 16.248573603171 + Root 8 = 16.285702439814 + Root 9 = 16.372944531249 + Root 10 = 16.372944534455 + Norms of the Right Residuals + Root I= 1 Norm= 3.44D-07 Max= 6.09D-08 + Root I= 2 Norm= 7.70D-07 Max= 1.47D-07 + Root I= 3 Norm= 6.20D-07 Max= 1.24D-07 + Root I= 4 Norm= 1.14D-06 Max= 2.37D-07 + Root I= 5 Norm= 4.21D-07 Max= 6.76D-08 + Root I= 6 Norm= 1.23D-07 Max= 1.35D-08 + Root I= 7 Norm= 1.98D-07 Max= 2.67D-08 + Root I= 8 Norm= 7.10D-07 Max= 1.08D-07 + Root I= 9 Norm= 2.06D-07 Max= 2.40D-08 + Root I= 10 Norm= 1.65D-07 Max= 2.09D-08 + New vectors created: 1 + + Right Eigenvector. + + Vector Nr. 122 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 122, NOld= 121, NNew= 1 + Right eigenvalues (eV) at iteration 13 + Root 1 = 9.491602253552 + Root 2 = 9.496090271480 + Root 3 = 12.842679838581 + Root 4 = 12.846578671311 + Root 5 = 16.066223255758 + Root 6 = 16.248573601809 + Root 7 = 16.248573603162 + Root 8 = 16.285702439813 + Root 9 = 16.372944534005 + Root 10 = 16.372944534990 + Norms of the Right Residuals + Root I= 1 Norm= 3.44D-07 Max= 6.09D-08 + Root I= 2 Norm= 7.70D-07 Max= 1.47D-07 + Root I= 3 Norm= 6.20D-07 Max= 1.24D-07 + Root I= 4 Norm= 1.14D-06 Max= 2.37D-07 + Root I= 5 Norm= 4.21D-07 Max= 6.76D-08 + Root I= 6 Norm= 1.23D-07 Max= 1.33D-08 + Root I= 7 Norm= 1.98D-07 Max= 2.68D-08 + Root I= 8 Norm= 7.10D-07 Max= 1.08D-07 + Root I= 9 Norm= 1.94D-07 Max= 2.48D-08 + Root I= 10 Norm= 1.75D-07 Max= 2.18D-08 + New vectors created: 1 + + Right Eigenvector. + + Vector Nr. 123 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 123, NOld= 122, NNew= 1 + Right eigenvalues (eV) at iteration 14 + Root 1 = 9.491602253552 + Root 2 = 9.496090271480 + Root 3 = 12.842679838581 + Root 4 = 12.846578671312 + Root 5 = 16.066223255759 + Root 6 = 16.248573601814 + Root 7 = 16.248573603152 + Root 8 = 16.285702439814 + Root 9 = 16.372944533754 + Root 10 = 16.372944535070 + Norms of the Right Residuals + Root I= 1 Norm= 3.44D-07 Max= 6.09D-08 + Root I= 2 Norm= 7.70D-07 Max= 1.47D-07 + Root I= 3 Norm= 6.20D-07 Max= 1.24D-07 + Root I= 4 Norm= 1.14D-06 Max= 2.37D-07 + Root I= 5 Norm= 4.21D-07 Max= 6.76D-08 + Root I= 6 Norm= 1.23D-07 Max= 1.34D-08 + Root I= 7 Norm= 1.98D-07 Max= 2.68D-08 + Root I= 8 Norm= 7.10D-07 Max= 1.08D-07 + Root I= 9 Norm= 1.85D-07 Max= 2.39D-08 + Root I= 10 Norm= 1.80D-07 Max= 2.26D-08 + New vectors created: 0 + Final Eigenvalues for Irrep 1: + Root Hartree eV nm + 1 0.348809979758 9.491602253552 130.625140234468 + 2 0.348974911389 9.496090271480 130.563404514350 + 3 0.471959820361 12.842679838581 96.540744689076 + 4 0.472103099834 12.846578671312 96.511445353833 + 5 0.590422866332 16.066223255759 77.170711229573 + 6 0.597124118535 16.248573601814 76.304659461408 + 7 0.597124118584 16.248573603152 76.304659455123 + 8 0.598488578284 16.285702439814 76.130696849094 + 9 0.601694666383 16.372944533754 75.725039736375 + 10 0.601694666431 16.372944535070 75.725039730288 + + ============================================== + + EOM-CCSD transition properties + + ============================================== + + Excitation energies and oscillator strengths: + + ---------------------------------------------- + Excited State 1: Singlet-A 9.4916 eV 130.63 nm f=? + Right Eigenvector + Alpha Singles Amplitudes + I SymI A SymA Value + 1 1 2 1 -0.635038 + Beta Singles Amplitudes + I SymI A SymA Value + 1 1 2 1 -0.635038 + Alpha-Beta Doubles Amplitudes + I SymI J SymJ A SymA B SymB Value + 1 1 1 1 2 1 3 1 0.290822 + 1 1 1 1 3 1 2 1 0.290822 + + ---------------------------------------------- + Excited State 2: Singlet-A 9.4961 eV 130.56 nm f=? + Right Eigenvector + Alpha Singles Amplitudes + I SymI A SymA Value + 1 1 3 1 0.223222 + Beta Singles Amplitudes + I SymI A SymA Value + 1 1 3 1 0.223222 + Alpha-Beta Doubles Amplitudes + I SymI J SymJ A SymA B SymB Value + 1 1 1 1 2 1 2 1 -0.939453 + + ---------------------------------------------- + Excited State 3: Singlet-A 12.8427 eV 96.54 nm f=? + Right Eigenvector + Alpha Singles Amplitudes + I SymI A SymA Value + 1 1 2 1 -0.123778 + 1 1 4 1 -0.491057 + Beta Singles Amplitudes + I SymI A SymA Value + 1 1 2 1 -0.123778 + 1 1 4 1 -0.491057 + Alpha-Beta Doubles Amplitudes + I SymI J SymJ A SymA B SymB Value + 1 1 1 1 2 1 3 1 -0.473749 + 1 1 1 1 3 1 2 1 -0.473749 + + ---------------------------------------------- + Excited State 4: Singlet-A 12.8466 eV 96.51 nm f=? + Right Eigenvector + Alpha Singles Amplitudes + I SymI A SymA Value + 1 1 3 1 0.478563 + Beta Singles Amplitudes + I SymI A SymA Value + 1 1 3 1 0.478563 + Alpha-Beta Doubles Amplitudes + I SymI J SymJ A SymA B SymB Value + 1 1 1 1 2 1 2 1 0.279052 + 1 1 1 1 2 1 4 1 0.452950 + 1 1 1 1 4 1 2 1 0.452950 + 1 1 1 1 4 1 4 1 -0.155965 + + ---------------------------------------------- + Excited State 5: Singlet-A 16.0662 eV 77.17 nm f=? + Right Eigenvector + Alpha Singles Amplitudes + I SymI A SymA Value + 1 1 4 1 -0.184526 + 1 1 10 1 -0.435036 + Beta Singles Amplitudes + I SymI A SymA Value + 1 1 4 1 -0.184526 + 1 1 10 1 -0.435036 + Alpha-Beta Doubles Amplitudes + I SymI J SymJ A SymA B SymB Value + 1 1 1 1 2 1 3 1 0.179243 + 1 1 1 1 2 1 5 1 0.480204 + 1 1 1 1 3 1 2 1 0.179243 + 1 1 1 1 5 1 2 1 0.480204 + + ---------------------------------------------- + Excited State 6: Singlet-A 16.2486 eV 76.30 nm f=? + Right Eigenvector + Alpha Singles Amplitudes + I SymI A SymA Value + 1 1 8 1 -0.226000 + 1 1 9 1 0.444289 + Beta Singles Amplitudes + I SymI A SymA Value + 1 1 8 1 -0.226000 + 1 1 9 1 0.444289 + Alpha-Beta Doubles Amplitudes + I SymI J SymJ A SymA B SymB Value + 1 1 1 1 2 1 6 1 0.482367 + 1 1 1 1 2 1 7 1 -0.106189 + 1 1 1 1 6 1 2 1 0.482367 + 1 1 1 1 7 1 2 1 -0.106189 + + ---------------------------------------------- + Excited State 7: Singlet-A 16.2486 eV 76.30 nm f=? + Right Eigenvector + Alpha Singles Amplitudes + I SymI A SymA Value + 1 1 8 1 -0.465779 + 1 1 9 1 -0.177533 + Beta Singles Amplitudes + I SymI A SymA Value + 1 1 8 1 -0.465779 + 1 1 9 1 -0.177533 + Alpha-Beta Doubles Amplitudes + I SymI J SymJ A SymA B SymB Value + 1 1 1 1 2 1 7 1 -0.490917 + 1 1 1 1 7 1 2 1 -0.490917 + + ---------------------------------------------- + Excited State 8: Singlet-A 16.2857 eV 76.13 nm f=? + Right Eigenvector + Alpha Singles Amplitudes + I SymI A SymA Value + 1 1 3 1 0.171485 + 1 1 5 1 0.483168 + Beta Singles Amplitudes + I SymI A SymA Value + 1 1 3 1 0.171485 + 1 1 5 1 0.483168 + Alpha-Beta Doubles Amplitudes + I SymI J SymJ A SymA B SymB Value + 1 1 1 1 2 1 2 1 0.136918 + 1 1 1 1 2 1 4 1 -0.202533 + 1 1 1 1 2 1 10 1 -0.422559 + 1 1 1 1 4 1 2 1 -0.202533 + 1 1 1 1 10 1 2 1 -0.422559 + + ---------------------------------------------- + Excited State 9: Singlet-A 16.3729 eV 75.73 nm f=? + Right Eigenvector + Alpha Singles Amplitudes + I SymI A SymA Value + 1 1 6 1 0.225068 + 1 1 7 1 -0.449745 + Beta Singles Amplitudes + I SymI A SymA Value + 1 1 6 1 0.225068 + 1 1 7 1 -0.449745 + Alpha-Beta Doubles Amplitudes + I SymI J SymJ A SymA B SymB Value + 1 1 1 1 2 1 8 1 -0.478263 + 1 1 1 1 2 1 9 1 0.101994 + 1 1 1 1 8 1 2 1 -0.478263 + 1 1 1 1 9 1 2 1 0.101994 + + ---------------------------------------------- + Excited State 10: Singlet-A 16.3729 eV 75.73 nm f=? + Right Eigenvector + Alpha Singles Amplitudes + I SymI A SymA Value + 1 1 6 1 -0.335471 + 1 1 7 1 -0.374681 + Beta Singles Amplitudes + I SymI A SymA Value + 1 1 6 1 -0.335471 + 1 1 7 1 -0.374681 + Alpha-Beta Doubles Amplitudes + I SymI J SymJ A SymA B SymB Value + 1 1 1 1 2 1 8 1 -0.270717 + 1 1 1 1 2 1 9 1 -0.407248 + 1 1 1 1 8 1 2 1 -0.270717 + 1 1 1 1 9 1 2 1 -0.407248 + Total Energy, E(EOM-CCSD) = -0.398298000559 + SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=2 NState= 10 LETran= 350. + Discarding MO integrals. + Leave Link 913 at Fri Dec 4 13:26:18 2020, MaxMem= 33554432 cpu: 8.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l108.exe) + Variable Step Value + -------- ---- ----------- + 1 68 7.369932 + Leave Link 108 at Fri Dec 4 13:26:18 2020, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe) + --------------------------------------------------------------------------------------------------- + Z-MATRIX (ANGSTROMS AND DEGREES) + CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J + --------------------------------------------------------------------------------------------------- + 1 1 H + 2 2 H 1 3.900000( 1) + --------------------------------------------------------------------------------------------------- + Z-Matrix orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 0.000000 0.000000 3.900000 + --------------------------------------------------------------------- + Symmetry turned off by external request. + Stoichiometry H2 + Framework group D*H[C*(H.H)] + Deg. of freedom 1 + Full point group D*H NOp 8 + Rotational constants (GHZ): 0.0000000 65.9375543 65.9375543 + Leave Link 202 at Fri Dec 4 13:26:18 2020, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) + Standard basis: CC-pVQZ (6D, 10F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + 70 basis functions, 74 primitive gaussians, 70 cartesian basis functions + 1 alpha electrons 1 beta electrons + nuclear repulsion energy 0.1356864637 Hartrees. + IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 + IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 + NAtoms= 2 NActive= 2 NUniq= 2 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 1 integral format. + Two-electron integral symmetry is turned off. + Leave Link 301 at Fri Dec 4 13:26:18 2020, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + NBasis= 70 RedAO= T EigKep= 1.80D-03 NBF= 70 + NBsUse= 70 1.00D-06 EigRej= -1.00D+00 NBFU= 70 + Leave Link 302 at Fri Dec 4 13:26:18 2020, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l308.exe) + Leave Link 308 at Fri Dec 4 13:26:18 2020, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Fri Dec 4 13:26:18 2020, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) + Initial guess from the checkpoint file: "./Gau-33080.chk" + B after Tr= 0.000000 0.000000 0.047243 + Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. + Guess basis will be translated and rotated to current coordinates. + JPrj=2 DoOrth=T DoCkMO=T. + Generating alternative initial guess. + ExpMin= 8.99D-02 ExpMax= 8.26D+01 ExpMxC= 8.26D+01 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 + Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Harris En=-0.933066981086485 + Leave Link 401 at Fri Dec 4 13:26:19 2020, MaxMem= 33554432 cpu: 0.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe) + Closed shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + Two-electron integral symmetry not used. + Keep R1 ints in memory in canonical form, NReq=5071136. + IVT= 34094 IEndB= 34094 NGot= 33554432 MDV= 30431484 + LenX= 30431484 LenY= 30426143 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 2485 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + + Cycle 1 Pass 1 IDiag 1: + E=-0.793711925301180 + DIIS: error= 9.79D-05 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin=-0.793711925301180 IErMin= 1 ErrMin= 9.79D-05 + ErrMax= 9.79D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.63D-07 BMatP= 1.63D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.100D+01 + Coeff: 0.100D+01 + Gap= 1.172 Goal= None Shift= 0.000 + RMSDP=2.60D-05 MaxDP=3.82D-04 OVMax= 5.22D-04 + + Cycle 2 Pass 1 IDiag 1: + E=-0.793712399967078 Delta-E= -0.000000474666 Rises=F Damp=F + DIIS: error= 1.67D-05 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin=-0.793712399967078 IErMin= 2 ErrMin= 1.67D-05 + ErrMax= 1.67D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.87D-09 BMatP= 1.63D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.201D+00 0.120D+01 + Coeff: -0.201D+00 0.120D+01 + Gap= 0.148 Goal= None Shift= 0.000 + RMSDP=5.98D-06 MaxDP=9.86D-05 DE=-4.75D-07 OVMax= 1.27D-04 + + Cycle 3 Pass 1 IDiag 1: + E=-0.793712420043444 Delta-E= -0.000000020076 Rises=F Damp=F + DIIS: error= 1.38D-06 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin=-0.793712420043444 IErMin= 3 ErrMin= 1.38D-06 + ErrMax= 1.38D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.56D-11 BMatP= 5.87D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.219D-01-0.162D+00 0.114D+01 + Coeff: 0.219D-01-0.162D+00 0.114D+01 + Gap= 0.148 Goal= None Shift= 0.000 + RMSDP=3.52D-07 MaxDP=7.32D-06 DE=-2.01D-08 OVMax= 7.34D-06 + + Cycle 4 Pass 1 IDiag 1: + E=-0.793712420106763 Delta-E= -0.000000000063 Rises=F Damp=F + DIIS: error= 1.94D-07 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin=-0.793712420106763 IErMin= 4 ErrMin= 1.94D-07 + ErrMax= 1.94D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.57D-13 BMatP= 2.56D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.706D-03-0.431D-02 0.127D-01 0.991D+00 + Coeff: 0.706D-03-0.431D-02 0.127D-01 0.991D+00 + Gap= 0.148 Goal= None Shift= 0.000 + RMSDP=3.09D-08 MaxDP=9.63D-07 DE=-6.33D-11 OVMax= 2.61D-06 + + Cycle 5 Pass 1 IDiag 1: + E=-0.793712420105485 Delta-E= 0.000000000001 Rises=F Damp=F + DIIS: error= 3.36D-07 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 4 EnMin=-0.793712420106763 IErMin= 4 ErrMin= 1.94D-07 + ErrMax= 3.36D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.61D-13 BMatP= 2.57D-13 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.210D-02 0.161D-01-0.126D+00 0.676D+00 0.437D+00 + Coeff: -0.210D-02 0.161D-01-0.126D+00 0.676D+00 0.437D+00 + Gap= 0.148 Goal= None Shift= 0.000 + RMSDP=1.48D-08 MaxDP=4.50D-07 DE= 1.28D-12 OVMax= 1.67D-06 + + Cycle 6 Pass 1 IDiag 1: + E=-0.793712420107771 Delta-E= -0.000000000002 Rises=F Damp=F + DIIS: error= 6.82D-09 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin=-0.793712420107771 IErMin= 6 ErrMin= 6.82D-09 + ErrMax= 6.82D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.42D-16 BMatP= 2.57D-13 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.171D-03-0.132D-02 0.106D-01-0.105D+00-0.406D-01 0.114D+01 + Coeff: 0.171D-03-0.132D-02 0.106D-01-0.105D+00-0.406D-01 0.114D+01 + Gap= 0.148 Goal= None Shift= 0.000 + RMSDP=1.89D-09 MaxDP=4.07D-08 DE=-2.29D-12 OVMax= 4.95D-08 + + SCF Done: E(RHF) = -0.793712420108 A.U. after 6 cycles + NFock= 6 Conv=0.19D-08 -V/T= 2.1511 + KE= 6.895485158676D-01 PE=-1.942964134227D+00 EE= 3.240167345109D-01 + Leave Link 502 at Fri Dec 4 13:26:19 2020, MaxMem= 33554432 cpu: 0.3 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) + Range of M.O.s used for correlation: 1 70 + NBasis= 70 NAE= 1 NBE= 1 NFC= 0 NFV= 0 + NROrb= 70 NOA= 1 NOB= 1 NVA= 69 NVB= 69 + + **** Warning!!: The largest alpha MO coefficient is 0.12344588D+02 + + Leave Link 801 at Fri Dec 4 13:26:19 2020, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l914.exe) + RHF ground state + Change in basis so generating new CIS guesses. + MDV= 33554432 DFT=F DoStab=F Mixed=F DoRPA=F DoScal=F NonHer=F + Keep R1, R2, and R3 ints in memory in canonical form, NReq=11207707. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 2485 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Making orbital integer symmetry assigments: + 40 initial guesses have been made. + Convergence on wavefunction: 0.001000000000000 + Davidson Disk Diagonalization: ConvIn= 1.00D-03 SkipCon=T Conv= 1.00D-03. + Max sub-space: 200 roots to seek: 40 dimension of matrix: 138 + Iteration 1 Dimension 40 NMult 0 NNew 40 + CISAX will form 40 AO SS matrices at one time. + NMat= 40 NSing= 40 JSym2X= 0. + New state 7 was old state 8 + New state 8 was old state 7 + Excitation Energies [eV] at current iteration: + Root 1 : 5.162737379441841 + Root 2 : 10.420671622732200 + Root 3 : 11.967233026463020 + Root 4 : 15.710312022651300 + Root 5 : 15.921905944872200 + Root 6 : 15.921905944872340 + Root 7 : 15.925869160605920 + Root 8 : 15.925869183558140 + Root 9 : 16.623584784596830 + Root 10 : 33.043569052079070 + Root 11 : 33.157876128938680 + Root 12 : 49.885879016505740 + Root 13 : 50.531268553430020 + Root 14 : 50.531268553430220 + Root 15 : 50.673263893964150 + Root 16 : 50.673263935837540 + Root 17 : 51.740486651476510 + Root 18 : 56.234656839807290 + Root 19 : 56.234658503330910 + Root 20 : 56.241138956666020 + Root 21 : 56.241138956668000 + Root 22 : 56.257992687834700 + Root 23 : 56.257992687834770 + Root 24 : 56.259503268899780 + Root 25 : 56.259503268899910 + Root 26 : 56.261352876921760 + Root 27 : 56.287112930104300 + Root 28 : 82.912817087554220 + Root 29 : 82.979881592426110 + Root 30 : 118.821445037353000 + Root 31 : 119.523255885423800 + Root 32 : 119.523255885424900 + Root 33 : 119.672861987303700 + Root 34 : 119.672861987645500 + Root 35 : 120.814487770168600 + Root 36 : 162.432367431332800 + Root 37 : 162.432671473290900 + Root 38 : 162.433114498748400 + Root 39 : 162.433338713146400 + Root 40 : 162.433338713370600 + Iteration 2 Dimension 61 NMult 40 NNew 21 + CISAX will form 21 AO SS matrices at one time. + NMat= 21 NSing= 21 JSym2X= 0. + Root 1 has converged. + Root 2 has converged. + Root 3 has converged. + Root 4 has converged. + New state 5 was old state 6 + Root 5 not converged, maximum delta is 0.332006526521648 + New state 6 was old state 5 + Root 6 not converged, maximum delta is 0.332006526521648 + New state 7 was old state 8 + Root 7 not converged, maximum delta is 0.234497699657149 + New state 8 was old state 7 + Root 8 not converged, maximum delta is 0.234497699458037 + Root 9 has converged. + Root 10 has converged. + Excitation Energies [eV] at current iteration: + Root 1 : 5.162705592471389 Change is -0.000031786970453 + Root 2 : 10.420628261134560 Change is -0.000043361597633 + Root 3 : 11.967175285575960 Change is -0.000057740887055 + Root 4 : 15.710305605830130 Change is -0.000006416821171 + Root 5 : 15.921899830065260 Change is -0.000006114807083 + Root 6 : 15.921899830065390 Change is -0.000006114806817 + Root 7 : 15.925861811613520 Change is -0.000007371944624 + Root 8 : 15.925861811613600 Change is -0.000007348992316 + Root 9 : 16.623571363892540 Change is -0.000013420704291 + Root 10 : 33.043446483031150 Change is -0.000122569047912 + Root 11 : 33.157750208981540 Change is -0.000125919957137 + Root 12 : 49.885813512921340 Change is -0.000065503584398 + Root 13 : 50.531203132453370 Change is -0.000065420976652 + Root 14 : 50.531203132453550 Change is -0.000065420976664 + Root 15 : 50.673198840559970 Change is -0.000065095277568 + Root 16 : 50.673198840559980 Change is -0.000065053404171 + Root 17 : 51.740420089764580 Change is -0.000066561711933 + Root 18 : 56.234517332315330 Change is -0.000139507491958 + Root 19 : 56.234517332315380 Change is -0.000141171015518 + Root 20 : 56.241002710177090 Change is -0.000136246488933 + Root 21 : 56.241002710177280 Change is -0.000136246490721 + Root 22 : 56.257851812336040 Change is -0.000140875498656 + Root 23 : 56.257851812336110 Change is -0.000140875498656 + Root 24 : 56.259363039032610 Change is -0.000140229867301 + Root 25 : 56.259363039032710 Change is -0.000140229867071 + Root 26 : 56.261218445795050 Change is -0.000134431126709 + Root 27 : 56.286973099775100 Change is -0.000139830329206 + Root 28 : 82.912131098716930 Change is -0.000685988837293 + Root 29 : 82.979193241603680 Change is -0.000688350822428 + Root 30 : 118.820998109425200 Change is -0.000446927927760 + Root 31 : 119.522804412923100 Change is -0.000451472500653 + Root 32 : 119.522804412923500 Change is -0.000451472501378 + Root 33 : 119.672408057124100 Change is -0.000453930521305 + Root 34 : 119.672408057125200 Change is -0.000453930178571 + Root 35 : 120.814036070227800 Change is -0.000451699940809 + Root 36 : 162.432367245241900 Change is -0.000000186090909 + Root 37 : 162.432671223832000 Change is -0.000000249458878 + Root 38 : 162.433114293322500 Change is -0.000000205425929 + Root 39 : 162.433114293322700 + Root 40 : 162.433338541728900 Change is -0.000000171417546 + Convergence achieved on expansion vectors. + *********************************************************************** + Excited states from singles matrix: + *********************************************************************** + + 1PDM for each excited state written to RWF 633 + Ground to excited state transition densities written to RWF 633 + Ground to excited state transition electric dipole moments (Au): + state X Y Z Dip. S. Osc. + 1 0.0000 0.0000 5.1253 26.2686 3.3226 + 2 0.0000 0.0000 0.0000 0.0000 0.0000 + 3 0.0000 0.0000 0.5079 0.2579 0.0756 + 4 0.0000 0.0000 0.0000 0.0000 0.0000 + 5 1.4197 0.4788 0.0000 2.2447 0.8756 + 6 -0.4788 1.4197 0.0000 2.2447 0.8756 + 7 0.0000 0.0000 0.0000 0.0000 0.0000 + 8 0.0000 0.0000 0.0000 0.0000 0.0000 + 9 0.0000 0.0000 1.3176 1.7359 0.7070 + 10 0.0000 0.0000 0.0000 0.0000 0.0000 + Ground to excited state transition velocity dipole moments (Au): + state X Y Z Dip. S. Osc. + 1 0.0000 0.0000 -0.0643 0.0041 0.0145 + 2 0.0000 0.0000 0.0000 0.0000 0.0000 + 3 0.0000 0.0000 0.1642 0.0270 0.0409 + 4 0.0000 0.0000 0.0000 0.0000 0.0000 + 5 -0.5476 -0.1847 0.0000 0.3340 0.3806 + 6 0.1847 -0.5476 0.0000 0.3340 0.3806 + 7 0.0000 0.0000 0.0000 0.0000 0.0000 + 8 0.0000 0.0000 0.0000 0.0000 0.0000 + 9 0.0000 0.0000 -0.5189 0.2692 0.2938 + 10 0.0000 0.0000 0.0000 0.0000 0.0000 + Ground to excited state transition magnetic dipole moments (Au): + state X Y Z + 1 0.0000 0.0000 0.0000 + 2 0.0000 0.0000 0.0000 + 3 0.0000 0.0000 0.0000 + 4 0.0000 0.0000 0.0000 + 5 0.6805 -2.0180 0.0000 + 6 2.0180 0.6805 0.0000 + 7 -1.1440 1.7222 0.0000 + 8 1.7222 1.1440 0.0000 + 9 0.0000 0.0000 0.0000 + 10 0.0000 0.0000 0.0000 + Ground to excited state transition velocity quadrupole moments (Au): + state XX YY ZZ XY XZ YZ + 1 0.0000 0.0000 -0.4739 0.0000 0.0000 0.0000 + 2 -0.7117 -0.7117 0.1424 0.0000 0.0000 0.0000 + 3 0.0000 0.0000 1.2103 0.0000 0.0000 0.0000 + 4 0.1807 0.1807 4.2164 0.0000 0.0000 0.0000 + 5 0.0000 0.0000 0.0000 0.0000 -2.0180 -0.6805 + 6 0.0000 0.0000 0.0000 0.0000 0.6805 -2.0180 + 7 0.0000 0.0000 0.0000 0.0000 1.7911 1.1898 + 8 0.0000 0.0000 0.0000 0.0000 1.1898 -1.7911 + 9 0.0000 0.0000 -3.8239 0.0000 0.0000 0.0000 + 10 0.1368 0.1368 -0.0343 0.0000 0.0000 0.0000 + <0|del|b> * + <0|del|b> * + Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss) + state XX YY ZZ R(velocity) E-M Angle + 1 0.0000 0.0000 0.0000 0.0000 90.00 + 2 0.0000 0.0000 0.0000 0.0000 90.00 + 3 0.0000 0.0000 0.0000 0.0000 90.00 + 4 0.0000 0.0000 0.0000 0.0000 90.00 + 5 0.0000 0.0000 0.0000 0.0000 90.00 + 6 0.0000 0.0000 0.0000 0.0000 90.00 + 7 0.0000 0.0000 0.0000 0.0000 90.00 + 8 0.0000 0.0000 0.0000 0.0000 90.00 + 9 0.0000 0.0000 0.0000 0.0000 90.00 + 10 0.0000 0.0000 0.0000 0.0000 90.00 + 1/2[<0|r|b>* + (<0|rxdel|b>*)*] + Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss) + state XX YY ZZ R(length) + 1 0.0000 0.0000 0.0000 0.0000 + 2 0.0000 0.0000 0.0000 0.0000 + 3 0.0000 0.0000 0.0000 0.0000 + 4 0.0000 0.0000 0.0000 0.0000 + 5 -683.2136 683.2133 0.0000 -0.0001 + 6 683.2133 -683.2136 0.0000 -0.0001 + 7 0.0000 0.0000 0.0000 0.0000 + 8 0.0000 0.0000 0.0000 0.0000 + 9 0.0000 0.0000 0.0000 0.0000 + 10 0.0000 0.0000 0.0000 0.0000 + 1/2[<0|del|b>* + (<0|r|b>*)*] (Au) + state X Y Z Dip. S. Osc.(frdel) + 1 0.0000 0.0000 -0.3296 0.3296 0.2197 + 2 0.0000 0.0000 0.0000 0.0000 0.0000 + 3 0.0000 0.0000 0.0834 -0.0834 -0.0556 + 4 0.0000 0.0000 0.0000 0.0000 0.0000 + 5 -0.7775 -0.0884 0.0000 0.8659 0.5773 + 6 -0.0884 -0.7775 0.0000 0.8659 0.5773 + 7 0.0000 0.0000 0.0000 0.0000 0.0000 + 8 0.0000 0.0000 0.0000 0.0000 0.0000 + 9 0.0000 0.0000 -0.6836 0.6836 0.4557 + 10 0.0000 0.0000 0.0000 0.0000 0.0000 + + Excitation energies and oscillator strengths: + + Excited state symmetry could not be determined. + Excited State 1: Singlet-?Sym 5.1627 eV 240.15 nm f=3.3226 =0.000 + 1 -> 2 0.69026 + 1 -> 4 -0.14627 + + Excited state symmetry could not be determined. + Excited State 2: Singlet-?Sym 10.4206 eV 118.98 nm f=0.0000 =0.000 + 1 -> 3 0.70658 + + Excited state symmetry could not be determined. + Excited State 3: Singlet-?Sym 11.9672 eV 103.60 nm f=0.0756 =0.000 + 1 -> 2 0.14439 + 1 -> 4 0.69125 + + Excited state symmetry could not be determined. + Excited State 4: Singlet-?Sym 15.7103 eV 78.92 nm f=0.0000 =0.000 + 1 -> 5 0.70656 + + Excited state symmetry could not be determined. + Excited State 5: Singlet-?Sym 15.9219 eV 77.87 nm f=0.8756 =0.000 + 1 -> 6 0.36013 + 1 -> 7 0.60850 + + Excited state symmetry could not be determined. + Excited State 6: Singlet-?Sym 15.9219 eV 77.87 nm f=0.8756 =0.000 + 1 -> 6 0.60850 + 1 -> 7 -0.36013 + + Excited state symmetry could not be determined. + Excited State 7: Singlet-?Sym 15.9259 eV 77.85 nm f=0.0000 =0.000 + 1 -> 8 0.56751 + 1 -> 9 0.42178 + + Excited state symmetry could not be determined. + Excited State 8: Singlet-?Sym 15.9259 eV 77.85 nm f=0.0000 =0.000 + 1 -> 8 -0.42178 + 1 -> 9 0.56751 + + Excited state symmetry could not be determined. + Excited State 9: Singlet-?Sym 16.6236 eV 74.58 nm f=0.7070 =0.000 + 1 -> 10 0.70510 + + Excited state symmetry could not be determined. + Excited State 10: Singlet-?Sym 33.0434 eV 37.52 nm f=0.0000 =0.000 + 1 -> 12 0.70705 + This state for optimization and/or second-order correction. + Total Energy, E(CIS) = 0.420611946946 + Copying the excited state density for this state as the 1-particle RhoCI density. + SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 10 LETran= 190. + Leave Link 914 at Fri Dec 4 13:26:21 2020, MaxMem= 33554432 cpu: 0.6 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) + Windowed orbitals will be sorted by symmetry type. + Range of M.O.s used for correlation: 1 70 + NBasis= 70 NAE= 1 NBE= 1 NFC= 0 NFV= 0 + NROrb= 70 NOA= 1 NOB= 1 NVA= 69 NVB= 69 + + **** Warning!!: The largest alpha MO coefficient is 0.12344588D+02 + + Leave Link 801 at Fri Dec 4 13:26:21 2020, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe) + Closed-shell transformation, MDV= 33554432 ITran=4 ISComp=1. + Semi-Direct transformation. + ModeAB= 4 MOrb= 1 LenV= 33277537 + LASXX= 166635 LTotXX= 166635 LenRXX= 340516 + LTotAB= 173881 MaxLAS= 157150 LenRXY= 0 + NonZer= 507151 LenScr= 1441792 LnRSAI= 157150 + LnScr1= 720896 LExtra= 0 Total= 2660354 + MaxDsk= -1 SrtSym= T ITran= 4 + DoSDTr: NPSUse= 1 + JobTyp=0 Pass 1: I= 1 to 1. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Complete sort for second half transformation. + Second half transformation complete. + Spin components of T(2) and E(2): + alpha-alpha T2 = 0.0000000000D+00 E2= 0.0000000000D+00 + alpha-beta T2 = 0.4416723159D+00 E2= -0.1511734439D+00 + beta-beta T2 = 0.0000000000D+00 E2= 0.0000000000D+00 + ANorm= 0.1200696596D+01 + E2 = -0.1511734439D+00 EUMP2 = -0.94488586398496D+00 + Leave Link 804 at Fri Dec 4 13:26:22 2020, MaxMem= 33554432 cpu: 0.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe) + CIDS: MDV= 33554432. + IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0 + Using DD3R+UMP44R for 1st iteration, S=T. + Using DD4RQ for 2nd and later iterations. + Keep R2 and R3 ints in memory in canonical form, NReq=8119048. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 2485 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Coupled Cluster theory with single and double substitutions + =========================================================== + Iterations= 50 Convergence= 0.100D-07 + Iteration Nr. 1 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + MP4(R+Q)= 0.66769125D-01 + Maximum subspace dimension= 5 + Norm of the A-vectors is 2.5167376D-01 conv= 1.00D-06. + RLE energy= -0.1864896671 + E3= -0.96288235D-01 EUMP3= -0.10411740988D+01 + E4(DQ)= -0.30331274D-01 UMP4(DQ)= -0.10715053729D+01 + E4(SDQ)= -0.50135880D-01 UMP4(SDQ)= -0.10913099789D+01 + VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: + DE(Corr)= -0.17980818 E(Corr)= -0.97352060223 + NORM(A)= 0.13773266D+01 + Iteration Nr. 2 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Norm of the A-vectors is 1.2041943D-01 conv= 1.00D-06. + RLE energy= -0.2268697064 + DE(Corr)= -0.21494659 E(CORR)= -1.0086590149 Delta=-3.51D-02 + NORM(A)= 0.15129557D+01 + Iteration Nr. 3 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Norm of the A-vectors is 1.5304208D-01 conv= 1.00D-06. + RLE energy= -0.1848733152 + DE(Corr)= -0.19743594 E(CORR)= -0.99114835716 Delta= 1.75D-02 + NORM(A)= 0.13492890D+01 + Iteration Nr. 4 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Norm of the A-vectors is 1.2972095D-01 conv= 1.00D-06. + RLE energy= -0.2119119256 + DE(Corr)= -0.21025039 E(CORR)= -1.0039628094 Delta=-1.28D-02 + NORM(A)= 0.14525862D+01 + Iteration Nr. 5 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Norm of the A-vectors is 3.7507978D-02 conv= 1.00D-06. + RLE energy= -0.2051928448 + DE(Corr)= -0.20483523 E(CORR)= -0.99854765048 Delta= 5.42D-03 + NORM(A)= 0.14254938D+01 + Iteration Nr. 6 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Norm of the A-vectors is 6.9418258D-03 conv= 1.00D-06. + RLE energy= -0.2062665947 + DE(Corr)= -0.20649312 E(CORR)= -1.0002055352 Delta=-1.66D-03 + NORM(A)= 0.14298031D+01 + Iteration Nr. 7 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Norm of the A-vectors is 3.4934394D-05 conv= 1.00D-06. + RLE energy= -0.2062526638 + DE(Corr)= -0.20626404 E(CORR)= -0.99997645670 Delta= 2.29D-04 + NORM(A)= 0.14297542D+01 + Iteration Nr. 8 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Norm of the A-vectors is 9.7191838D-05 conv= 1.00D-06. + RLE energy= -0.2062693133 + DE(Corr)= -0.20627163 E(CORR)= -0.99998405445 Delta=-7.60D-06 + NORM(A)= 0.14298183D+01 + Iteration Nr. 9 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Norm of the A-vectors is 1.3028133D-05 conv= 1.00D-06. + RLE energy= -0.2062667915 + DE(Corr)= -0.20626661 E(CORR)= -0.99997903438 Delta= 5.02D-06 + NORM(A)= 0.14298089D+01 + Iteration Nr. 10 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Norm of the A-vectors is 3.5366094D-06 conv= 1.00D-06. + RLE energy= -0.2062672783 + DE(Corr)= -0.20626745 E(CORR)= -0.99997987471 Delta=-8.40D-07 + NORM(A)= 0.14298108D+01 + Iteration Nr. 11 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Norm of the A-vectors is 3.2770053D-07 conv= 1.00D-06. + RLE energy= -0.2062673147 + DE(Corr)= -0.20626733 E(CORR)= -0.99997975051 Delta= 1.24D-07 + NORM(A)= 0.14298110D+01 + Iteration Nr. 12 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Norm of the A-vectors is 1.2882842D-07 conv= 1.00D-06. + RLE energy= -0.2062673142 + DE(Corr)= -0.20626732 E(CORR)= -0.99997974148 Delta= 9.02D-09 + NORM(A)= 0.14298110D+01 + CI/CC converged in 12 iterations to DelEn= 9.02D-09 Conv= 1.00D-08 ErrA1= 1.29D-07 Conv= 1.00D-06 + Dominant configurations: + *********************** + Spin Case I J A B Value + AA 1 3 0.170983D+00 + ABAB 1 1 2 2 -0.966577D+00 + ABAB 1 1 2 4 -0.147146D+00 + ABAB 1 1 4 2 -0.147146D+00 + Largest amplitude= 9.67D-01 + + Z-AMPLITUDE ITERATIONS + + + ====================================== + + EOM-CCSD + + ====================================== + + Processing Closed Shell Singlets + + ***************************************************** + Starting Irrep 1 + Dimension of the space: + Singles AA= 69, Singles BB= 69, Doubles AA= 0, + Doubles AB= 4761, Doubles BB= 0, Total= 4830 + EnOnly = T DoTwo = F, DoSame = F, DoRgt = T, DoLft = F, DoTrip = F, + MSek = 10, InMSek = 10, MConv = 10, MaxMI = 200, Conv = 1.00D-05 + + Right Eigenvector. + + Vector Nr. 1 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 2 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 3 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 4 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 5 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 6 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 7 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 8 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 9 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 10 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 10, NOld= 0, NNew= 10 + Right eigenvalues (eV) at iteration 1 + Root 1 = 10.864170513311 + Root 2 = 15.619739560845 + Root 3 = 17.778171136578 + Root 4 = 21.103666956396 + Root 5 = 21.335129059638 + Root 6 = 21.335129059638 + Root 7 = 21.349304588905 + Root 8 = 21.349304588905 + Root 9 = 22.104237153783 + Root 10 = 38.696884934523 + Right complex eigenvalues found among the MSek states: 4 + Norms of the Right Residuals + Root I= 1 Norm= 3.83D-01 Max= 6.90D-02 + Root I= 2 Norm= 4.66D-01 Max= 1.88D-01 + Root I= 3 Norm= 5.02D-01 Max= 1.40D-01 + Root I= 4 Norm= 3.72D-01 Max= 1.68D-01 + Root I= 5 Norm= 3.89D-01 Max= 1.79D-01 + Root I= 6 Norm= 3.89D-01 Max= 1.44D-01 + Root I= 7 Norm= 3.88D-01 Max= 1.69D-01 + Root I= 8 Norm= 3.88D-01 Max= 1.39D-01 + Root I= 9 Norm= 4.07D-01 Max= 1.67D-01 + Root I= 10 Norm= 5.97D-01 Max= 2.15D-01 + Root I= 11 Norm= 8.97D-01 Max= 7.05D-01 + Root I= 12 Norm= 8.97D-01 Max= 6.11D-01 + Root I= 13 Norm= 8.88D-01 Max= 6.44D-01 + Root I= 14 Norm= 8.88D-01 Max= 6.26D-01 + New vectors created: 14 + + Right Eigenvector. + + Vector Nr. 11 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 12 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 13 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 14 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 15 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 16 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 17 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 18 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 19 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 20 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 21 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 22 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 23 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 24 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 24, NOld= 10, NNew= 14 + Right eigenvalues (eV) at iteration 2 + Root 1 = 9.632920737473 + Root 2 = 12.983375287188 + Root 3 = 13.143032865867 + Root 4 = 13.309742862949 + Root 5 = 16.359334468733 + Root 6 = 16.457142453640 + Root 7 = 16.457142453640 + Root 8 = 16.593099285859 + Root 9 = 16.593099285859 + Root 10 = 20.842074664684 + Right complex eigenvalues found among the MSek states: 4 + Norms of the Right Residuals + Root I= 1 Norm= 1.16D-01 Max= 3.97D-02 + Root I= 2 Norm= 1.13D-01 Max= 5.48D-02 + Root I= 3 Norm= 7.69D-01 Max= 2.05D-01 + Root I= 4 Norm= 9.47D-01 Max= 2.78D-01 + Root I= 5 Norm= 1.55D-01 Max= 4.56D-02 + Root I= 6 Norm= 1.16D-01 Max= 4.80D-02 + Root I= 7 Norm= 1.16D-01 Max= 4.59D-02 + Root I= 8 Norm= 1.09D-01 Max= 4.23D-02 + Root I= 9 Norm= 1.09D-01 Max= 4.74D-02 + Root I= 10 Norm= 2.96D-01 Max= 1.05D-01 + Root I= 11 Norm= 7.16D-01 Max= 3.45D-01 + Root I= 12 Norm= 7.16D-01 Max= 4.18D-01 + Root I= 13 Norm= 6.72D-01 Max= 3.61D-01 + Root I= 14 Norm= 6.72D-01 Max= 3.18D-01 + New vectors created: 14 + + Right Eigenvector. + + Vector Nr. 25 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 26 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 27 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 28 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 29 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 30 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 31 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 32 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 33 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 34 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 35 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 36 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 37 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 38 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 38, NOld= 24, NNew= 14 + Right eigenvalues (eV) at iteration 3 + Root 1 = 9.539585742750 + Root 2 = 11.913751719965 + Root 3 = 12.833105265830 + Root 4 = 12.835717469189 + Root 5 = 16.103922277027 + Root 6 = 16.278588542196 + Root 7 = 16.278588542196 + Root 8 = 16.398035490178 + Root 9 = 16.398035490178 + Root 10 = 16.570797358679 + Right complex eigenvalues found among the MSek states: 4 + Norms of the Right Residuals + Root I= 1 Norm= 1.98D-02 Max= 4.74D-03 + Root I= 2 Norm= 6.06D-01 Max= 1.76D-01 + Root I= 3 Norm= 1.51D-01 Max= 3.82D-02 + Root I= 4 Norm= 2.29D-02 Max= 4.97D-03 + Root I= 5 Norm= 3.44D-02 Max= 7.64D-03 + Root I= 6 Norm= 2.12D-02 Max= 6.07D-03 + Root I= 7 Norm= 2.12D-02 Max= 5.57D-03 + Root I= 8 Norm= 2.21D-02 Max= 5.90D-03 + Root I= 9 Norm= 2.21D-02 Max= 6.37D-03 + Root I= 10 Norm= 1.68D-01 Max= 3.88D-02 + Root I= 11 Norm= 6.88D-01 Max= 3.53D-01 + Root I= 12 Norm= 6.88D-01 Max= 3.69D-01 + Root I= 13 Norm= 6.83D-01 Max= 3.62D-01 + Root I= 14 Norm= 6.83D-01 Max= 3.91D-01 + New vectors created: 14 + + Right Eigenvector. + + Vector Nr. 39 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 40 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 41 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 42 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 43 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 44 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 45 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 46 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 47 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 48 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 49 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 50 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 51 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 52 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 52, NOld= 38, NNew= 14 + Right eigenvalues (eV) at iteration 4 + Root 1 = 9.542317226905 + Root 2 = 9.705213300250 + Root 3 = 12.830184990110 + Root 4 = 12.835063291630 + Root 5 = 16.080644664185 + Root 6 = 16.252473700651 + Root 7 = 16.252473700651 + Root 8 = 16.305113074800 + Root 9 = 16.372423739555 + Root 10 = 16.372423739555 + Right complex eigenvalues found among the MSek states: 4 + Norms of the Right Residuals + Root I= 1 Norm= 3.23D-03 Max= 7.13D-04 + Root I= 2 Norm= 1.67D-01 Max= 3.71D-02 + Root I= 3 Norm= 3.91D-03 Max= 8.63D-04 + Root I= 4 Norm= 1.00D-02 Max= 2.38D-03 + Root I= 5 Norm= 9.38D-03 Max= 2.26D-03 + Root I= 6 Norm= 5.32D-03 Max= 1.17D-03 + Root I= 7 Norm= 5.32D-03 Max= 1.07D-03 + Root I= 8 Norm= 3.36D-02 Max= 7.70D-03 + Root I= 9 Norm= 5.24D-03 Max= 1.13D-03 + Root I= 10 Norm= 5.24D-03 Max= 1.07D-03 + Root I= 11 Norm= 7.24D-01 Max= 4.15D-01 + Root I= 12 Norm= 7.24D-01 Max= 3.42D-01 + Root I= 13 Norm= 7.00D-01 Max= 3.13D-01 + Root I= 14 Norm= 7.00D-01 Max= 3.97D-01 + New vectors created: 14 + + Right Eigenvector. + + Vector Nr. 53 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 54 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 55 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 56 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 57 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 58 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 59 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 60 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 61 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 62 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 63 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 64 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 65 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 66 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 66, NOld= 52, NNew= 14 + Right eigenvalues (eV) at iteration 5 + Root 1 = 9.542307502465 + Root 2 = 9.542454650788 + Root 3 = 12.827963535786 + Root 4 = 12.830526561263 + Root 5 = 16.074382153855 + Root 6 = 16.250647136607 + Root 7 = 16.250647136607 + Root 8 = 16.292785996306 + Root 9 = 16.370610999810 + Root 10 = 16.370610999810 + Right complex eigenvalues found among the MSek states: 4 + Norms of the Right Residuals + Root I= 1 Norm= 8.76D-04 Max= 1.42D-04 + Root I= 2 Norm= 2.60D-02 Max= 6.19D-03 + Root I= 3 Norm= 8.29D-04 Max= 1.60D-04 + Root I= 4 Norm= 1.47D-03 Max= 3.79D-04 + Root I= 5 Norm= 1.52D-03 Max= 2.76D-04 + Root I= 6 Norm= 9.18D-04 Max= 1.67D-04 + Root I= 7 Norm= 9.18D-04 Max= 1.53D-04 + Root I= 8 Norm= 6.26D-03 Max= 1.24D-03 + Root I= 9 Norm= 8.48D-04 Max= 1.62D-04 + Root I= 10 Norm= 8.48D-04 Max= 1.47D-04 + Root I= 11 Norm= 7.23D-01 Max= 3.44D-01 + Root I= 12 Norm= 7.23D-01 Max= 4.16D-01 + Root I= 13 Norm= 6.63D-01 Max= 3.48D-01 + Root I= 14 Norm= 6.63D-01 Max= 3.85D-01 + New vectors created: 14 + + Right Eigenvector. + + Vector Nr. 67 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 68 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 69 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 70 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 71 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 72 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 73 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 74 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 75 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 76 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 77 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 78 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 79 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 80 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 80, NOld= 66, NNew= 14 + Right eigenvalues (eV) at iteration 6 + Root 1 = 9.542374555448 + Root 2 = 9.546305698401 + Root 3 = 12.828036201443 + Root 4 = 12.830320265067 + Root 5 = 16.073640296431 + Root 6 = 16.250524372496 + Root 7 = 16.250524372496 + Root 8 = 16.289522639480 + Root 9 = 16.370501618979 + Root 10 = 16.370501618979 + Right complex eigenvalues found among the MSek states: 2 + Norms of the Right Residuals + Root I= 1 Norm= 5.62D-05 Max= 9.81D-06 + Root I= 2 Norm= 3.50D-03 Max= 8.58D-04 + Root I= 3 Norm= 8.09D-05 Max= 1.40D-05 + Root I= 4 Norm= 2.13D-04 Max= 5.56D-05 + Root I= 5 Norm= 2.11D-04 Max= 3.76D-05 + Root I= 6 Norm= 6.65D-05 Max= 1.28D-05 + Root I= 7 Norm= 6.65D-05 Max= 1.30D-05 + Root I= 8 Norm= 1.00D-03 Max= 2.27D-04 + Root I= 9 Norm= 7.22D-05 Max= 1.49D-05 + Root I= 10 Norm= 7.24D-05 Max= 1.66D-05 + Root I= 11 Norm= 6.18D-01 Max= 3.55D-01 + Root I= 12 Norm= 6.18D-01 Max= 3.56D-01 + New vectors created: 12 + + Right Eigenvector. + + Vector Nr. 81 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 82 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 83 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 84 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 85 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 86 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 87 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 88 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 89 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 90 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 91 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 92 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 92, NOld= 80, NNew= 12 + Right eigenvalues (eV) at iteration 7 + Root 1 = 9.542372838591 + Root 2 = 9.546025914922 + Root 3 = 12.828025433113 + Root 4 = 12.830294648480 + Root 5 = 16.073654118235 + Root 6 = 16.250519102181 + Root 7 = 16.250519102181 + Root 8 = 16.289425948471 + Root 9 = 16.370502673872 + Root 10 = 16.370502673872 + Norms of the Right Residuals + Root I= 1 Norm= 5.68D-06 Max= 1.05D-06 + Root I= 2 Norm= 4.89D-04 Max= 6.81D-05 + Root I= 3 Norm= 7.85D-06 Max= 1.46D-06 + Root I= 4 Norm= 2.35D-05 Max= 5.87D-06 + Root I= 5 Norm= 2.00D-05 Max= 2.63D-06 + Root I= 6 Norm= 7.78D-06 Max= 1.75D-06 + Root I= 7 Norm= 7.78D-06 Max= 1.32D-06 + Root I= 8 Norm= 2.14D-04 Max= 3.78D-05 + Root I= 9 Norm= 7.33D-06 Max= 1.34D-06 + Root I= 10 Norm= 7.36D-06 Max= 1.63D-06 + New vectors created: 10 + + Right Eigenvector. + + Vector Nr. 93 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 94 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 95 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 96 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 97 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 98 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 99 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 100 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 101 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 102 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 102, NOld= 92, NNew= 10 + Right eigenvalues (eV) at iteration 8 + Root 1 = 9.542372727479 + Root 2 = 9.545996618329 + Root 3 = 12.828025982290 + Root 4 = 12.830294748148 + Root 5 = 16.073649269987 + Root 6 = 16.250520107972 + Root 7 = 16.250520107972 + Root 8 = 16.289436492169 + Root 9 = 16.370503534721 + Root 10 = 16.370503535574 + Norms of the Right Residuals + Root I= 1 Norm= 8.75D-07 Max= 1.83D-07 + Root I= 2 Norm= 5.12D-05 Max= 8.53D-06 + Root I= 3 Norm= 1.31D-06 Max= 2.72D-07 + Root I= 4 Norm= 2.25D-06 Max= 4.46D-07 + Root I= 5 Norm= 2.27D-06 Max= 4.02D-07 + Root I= 6 Norm= 1.40D-06 Max= 2.32D-07 + Root I= 7 Norm= 1.37D-06 Max= 1.89D-07 + Root I= 8 Norm= 3.68D-05 Max= 6.86D-06 + Root I= 9 Norm= 8.21D-07 Max= 9.70D-08 + Root I= 10 Norm= 8.11D-07 Max= 1.23D-07 + New vectors created: 7 + + Right Eigenvector. + + Vector Nr. 103 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 104 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 105 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 106 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 107 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 108 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 109 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 109, NOld= 102, NNew= 7 + Right eigenvalues (eV) at iteration 9 + Root 1 = 9.542372704183 + Root 2 = 9.545997541047 + Root 3 = 12.828026109132 + Root 4 = 12.830294798480 + Root 5 = 16.073648919211 + Root 6 = 16.250519796696 + Root 7 = 16.250519796696 + Root 8 = 16.289436108636 + Root 9 = 16.370503558916 + Root 10 = 16.370503559611 + Norms of the Right Residuals + Root I= 1 Norm= 4.14D-07 Max= 7.16D-08 + Root I= 2 Norm= 5.17D-06 Max= 6.99D-07 + Root I= 3 Norm= 6.65D-07 Max= 1.31D-07 + Root I= 4 Norm= 1.49D-06 Max= 2.56D-07 + Root I= 5 Norm= 2.98D-07 Max= 4.77D-08 + Root I= 6 Norm= 3.11D-07 Max= 5.11D-08 + Root I= 7 Norm= 2.83D-07 Max= 5.87D-08 + Root I= 8 Norm= 2.86D-06 Max= 4.58D-07 + Root I= 9 Norm= 2.63D-07 Max= 2.50D-08 + Root I= 10 Norm= 2.13D-07 Max= 2.30D-08 + New vectors created: 4 + + Right Eigenvector. + + Vector Nr. 110 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 111 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 112 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 113 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 113, NOld= 109, NNew= 4 + Right eigenvalues (eV) at iteration 10 + Root 1 = 9.542372704183 + Root 2 = 9.545997541047 + Root 3 = 12.828026109132 + Root 4 = 12.830294798480 + Root 5 = 16.073648919210 + Root 6 = 16.250519790004 + Root 7 = 16.250519790004 + Root 8 = 16.289436108636 + Root 9 = 16.370503585739 + Root 10 = 16.370503587683 + Norms of the Right Residuals + Root I= 1 Norm= 4.14D-07 Max= 7.16D-08 + Root I= 2 Norm= 5.17D-06 Max= 6.99D-07 + Root I= 3 Norm= 6.65D-07 Max= 1.31D-07 + Root I= 4 Norm= 1.49D-06 Max= 2.56D-07 + Root I= 5 Norm= 2.98D-07 Max= 4.77D-08 + Root I= 6 Norm= 2.01D-07 Max= 2.88D-08 + Root I= 7 Norm= 1.85D-07 Max= 2.67D-08 + Root I= 8 Norm= 2.86D-06 Max= 4.58D-07 + Root I= 9 Norm= 2.23D-07 Max= 3.21D-08 + Root I= 10 Norm= 2.06D-07 Max= 2.26D-08 + New vectors created: 4 + + Right Eigenvector. + + Vector Nr. 114 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 115 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 116 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 117 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 117, NOld= 113, NNew= 4 + Right eigenvalues (eV) at iteration 11 + Root 1 = 9.542372704183 + Root 2 = 9.545997541047 + Root 3 = 12.828026109132 + Root 4 = 12.830294798480 + Root 5 = 16.073648919210 + Root 6 = 16.250519789553 + Root 7 = 16.250519789553 + Root 8 = 16.289436108636 + Root 9 = 16.370503583475 + Root 10 = 16.370503586671 + Norms of the Right Residuals + Root I= 1 Norm= 4.14D-07 Max= 7.16D-08 + Root I= 2 Norm= 5.17D-06 Max= 6.99D-07 + Root I= 3 Norm= 6.65D-07 Max= 1.31D-07 + Root I= 4 Norm= 1.49D-06 Max= 2.56D-07 + Root I= 5 Norm= 2.98D-07 Max= 4.77D-08 + Root I= 6 Norm= 1.99D-07 Max= 2.68D-08 + Root I= 7 Norm= 1.73D-07 Max= 2.34D-08 + Root I= 8 Norm= 2.86D-06 Max= 4.58D-07 + Root I= 9 Norm= 1.81D-07 Max= 2.49D-08 + Root I= 10 Norm= 1.79D-07 Max= 2.22D-08 + New vectors created: 3 + + Right Eigenvector. + + Vector Nr. 118 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 119 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 120 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 120, NOld= 117, NNew= 3 + Right eigenvalues (eV) at iteration 12 + Root 1 = 9.542372704183 + Root 2 = 9.545997541047 + Root 3 = 12.828026109131 + Root 4 = 12.830294798480 + Root 5 = 16.073648919210 + Root 6 = 16.250519788279 + Root 7 = 16.250519790321 + Root 8 = 16.289436108636 + Root 9 = 16.370503584544 + Root 10 = 16.370503584743 + Norms of the Right Residuals + Root I= 1 Norm= 4.14D-07 Max= 7.16D-08 + Root I= 2 Norm= 5.17D-06 Max= 6.99D-07 + Root I= 3 Norm= 6.65D-07 Max= 1.31D-07 + Root I= 4 Norm= 1.49D-06 Max= 2.56D-07 + Root I= 5 Norm= 2.98D-07 Max= 4.77D-08 + Root I= 6 Norm= 1.58D-07 Max= 2.36D-08 + Root I= 7 Norm= 1.93D-07 Max= 2.82D-08 + Root I= 8 Norm= 2.86D-06 Max= 4.58D-07 + Root I= 9 Norm= 4.87D-07 Max= 6.85D-08 + Root I= 10 Norm= 4.85D-07 Max= 6.71D-08 + New vectors created: 3 + + Right Eigenvector. + + Vector Nr. 121 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 122 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 123 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 123, NOld= 120, NNew= 3 + Right eigenvalues (eV) at iteration 13 + Root 1 = 9.542372704183 + Root 2 = 9.545997541047 + Root 3 = 12.828026109131 + Root 4 = 12.830294798480 + Root 5 = 16.073648919210 + Root 6 = 16.250519788538 + Root 7 = 16.250519788538 + Root 8 = 16.289436108636 + Root 9 = 16.370503584788 + Root 10 = 16.370503587857 + Norms of the Right Residuals + Root I= 1 Norm= 4.14D-07 Max= 7.16D-08 + Root I= 2 Norm= 5.17D-06 Max= 6.99D-07 + Root I= 3 Norm= 6.65D-07 Max= 1.31D-07 + Root I= 4 Norm= 1.49D-06 Max= 2.56D-07 + Root I= 5 Norm= 2.98D-07 Max= 4.77D-08 + Root I= 6 Norm= 1.97D-07 Max= 2.75D-08 + Root I= 7 Norm= 1.52D-07 Max= 2.27D-08 + Root I= 8 Norm= 2.86D-06 Max= 4.58D-07 + Root I= 9 Norm= 1.29D-07 Max= 1.65D-08 + Root I= 10 Norm= 7.04D-08 Max= 1.20D-08 + New vectors created: 1 + + Right Eigenvector. + + Vector Nr. 124 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 124, NOld= 123, NNew= 1 + Right eigenvalues (eV) at iteration 14 + Root 1 = 9.542372704183 + Root 2 = 9.545997541047 + Root 3 = 12.828026109132 + Root 4 = 12.830294798480 + Root 5 = 16.073648919210 + Root 6 = 16.250519788993 + Root 7 = 16.250519788993 + Root 8 = 16.289436108636 + Root 9 = 16.370503584788 + Root 10 = 16.370503587857 + Norms of the Right Residuals + Root I= 1 Norm= 4.14D-07 Max= 7.16D-08 + Root I= 2 Norm= 5.17D-06 Max= 6.99D-07 + Root I= 3 Norm= 6.65D-07 Max= 1.31D-07 + Root I= 4 Norm= 1.49D-06 Max= 2.56D-07 + Root I= 5 Norm= 2.98D-07 Max= 4.77D-08 + Root I= 6 Norm= 1.73D-07 Max= 2.82D-08 + Root I= 7 Norm= 1.89D-07 Max= 2.98D-08 + Root I= 8 Norm= 2.86D-06 Max= 4.58D-07 + Root I= 9 Norm= 1.29D-07 Max= 1.65D-08 + Root I= 10 Norm= 7.04D-08 Max= 1.20D-08 + New vectors created: 1 + + Right Eigenvector. + + Vector Nr. 125 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 125, NOld= 124, NNew= 1 + Right eigenvalues (eV) at iteration 15 + Root 1 = 9.542372704183 + Root 2 = 9.545997541047 + Root 3 = 12.828026109132 + Root 4 = 12.830294798480 + Root 5 = 16.073648919210 + Root 6 = 16.250519787699 + Root 7 = 16.250519789721 + Root 8 = 16.289436108636 + Root 9 = 16.370503584796 + Root 10 = 16.370503587859 + Norms of the Right Residuals + Root I= 1 Norm= 4.14D-07 Max= 7.16D-08 + Root I= 2 Norm= 5.17D-06 Max= 6.99D-07 + Root I= 3 Norm= 6.65D-07 Max= 1.31D-07 + Root I= 4 Norm= 1.49D-06 Max= 2.56D-07 + Root I= 5 Norm= 2.98D-07 Max= 4.77D-08 + Root I= 6 Norm= 1.46D-07 Max= 2.39D-08 + Root I= 7 Norm= 1.76D-07 Max= 2.80D-08 + Root I= 8 Norm= 2.86D-06 Max= 4.58D-07 + Root I= 9 Norm= 1.29D-07 Max= 1.65D-08 + Root I= 10 Norm= 7.04D-08 Max= 1.21D-08 + New vectors created: 0 + Final Eigenvalues for Irrep 1: + Root Hartree eV nm + 1 0.350675759568 9.542372704183 129.930145662462 + 2 0.350808969878 9.545997541047 129.880808169994 + 3 0.471421305690 12.828026109132 96.651025253014 + 4 0.471504678493 12.830294798480 96.633935142855 + 5 0.590695754454 16.073648919210 77.135060100648 + 6 0.597195639554 16.250519787699 76.295521104409 + 7 0.597195639628 16.250519789721 76.295521094915 + 8 0.598625788095 16.289436108636 76.113247085497 + 9 0.601604963155 16.370503584796 75.736330834165 + 10 0.601604963268 16.370503587859 75.736330819995 + + ============================================== + + EOM-CCSD transition properties + + ============================================== + + Excitation energies and oscillator strengths: + + ---------------------------------------------- + Excited State 1: Singlet-A 9.5424 eV 129.93 nm f=? + Right Eigenvector + Alpha Singles Amplitudes + I SymI A SymA Value + 1 1 2 1 0.635109 + Beta Singles Amplitudes + I SymI A SymA Value + 1 1 2 1 0.635109 + Alpha-Beta Doubles Amplitudes + I SymI J SymJ A SymA B SymB Value + 1 1 1 1 2 1 3 1 -0.290757 + 1 1 1 1 3 1 2 1 -0.290757 + + ---------------------------------------------- + Excited State 2: Singlet-A 9.5460 eV 129.88 nm f=? + Right Eigenvector + Alpha Singles Amplitudes + I SymI A SymA Value + 1 1 3 1 0.222507 + Beta Singles Amplitudes + I SymI A SymA Value + 1 1 3 1 0.222507 + Alpha-Beta Doubles Amplitudes + I SymI J SymJ A SymA B SymB Value + 1 1 1 1 2 1 2 1 -0.939916 + + ---------------------------------------------- + Excited State 3: Singlet-A 12.8280 eV 96.65 nm f=? + Right Eigenvector + Alpha Singles Amplitudes + I SymI A SymA Value + 1 1 2 1 -0.124437 + 1 1 4 1 0.489297 + Beta Singles Amplitudes + I SymI A SymA Value + 1 1 2 1 -0.124437 + 1 1 4 1 0.489297 + Alpha-Beta Doubles Amplitudes + I SymI J SymJ A SymA B SymB Value + 1 1 1 1 2 1 3 1 -0.475884 + 1 1 1 1 3 1 2 1 -0.475884 + + ---------------------------------------------- + Excited State 4: Singlet-A 12.8303 eV 96.63 nm f=? + Right Eigenvector + Alpha Singles Amplitudes + I SymI A SymA Value + 1 1 3 1 -0.479700 + Beta Singles Amplitudes + I SymI A SymA Value + 1 1 3 1 -0.479700 + Alpha-Beta Doubles Amplitudes + I SymI J SymJ A SymA B SymB Value + 1 1 1 1 2 1 2 1 -0.277704 + 1 1 1 1 2 1 4 1 0.452695 + 1 1 1 1 4 1 2 1 0.452695 + 1 1 1 1 4 1 4 1 0.155250 + + ---------------------------------------------- + Excited State 5: Singlet-A 16.0736 eV 77.14 nm f=? + Right Eigenvector + Alpha Singles Amplitudes + I SymI A SymA Value + 1 1 4 1 -0.182072 + 1 1 10 1 0.440074 + Beta Singles Amplitudes + I SymI A SymA Value + 1 1 4 1 -0.182072 + 1 1 10 1 0.440074 + Alpha-Beta Doubles Amplitudes + I SymI J SymJ A SymA B SymB Value + 1 1 1 1 2 1 3 1 -0.171480 + 1 1 1 1 2 1 5 1 -0.480114 + 1 1 1 1 3 1 2 1 -0.171480 + 1 1 1 1 5 1 2 1 -0.480114 + + ---------------------------------------------- + Excited State 6: Singlet-A 16.2505 eV 76.30 nm f=? + Right Eigenvector + Alpha Singles Amplitudes + I SymI A SymA Value + 1 1 8 1 -0.175003 + 1 1 9 1 -0.466707 + Beta Singles Amplitudes + I SymI A SymA Value + 1 1 8 1 -0.175003 + 1 1 9 1 -0.466707 + Alpha-Beta Doubles Amplitudes + I SymI J SymJ A SymA B SymB Value + 1 1 1 1 2 1 6 1 0.109055 + 1 1 1 1 2 1 7 1 0.481769 + 1 1 1 1 6 1 2 1 0.109055 + 1 1 1 1 7 1 2 1 0.481769 + + ---------------------------------------------- + Excited State 7: Singlet-A 16.2505 eV 76.30 nm f=? + Right Eigenvector + Alpha Singles Amplitudes + I SymI A SymA Value + 1 1 8 1 0.473824 + 1 1 9 1 -0.154702 + Beta Singles Amplitudes + I SymI A SymA Value + 1 1 8 1 0.473824 + 1 1 9 1 -0.154702 + Alpha-Beta Doubles Amplitudes + I SymI J SymJ A SymA B SymB Value + 1 1 1 1 2 1 6 1 -0.486026 + 1 1 1 1 6 1 2 1 -0.486026 + + ---------------------------------------------- + Excited State 8: Singlet-A 16.2894 eV 76.11 nm f=? + Right Eigenvector + Alpha Singles Amplitudes + I SymI A SymA Value + 1 1 3 1 -0.164727 + 1 1 5 1 -0.482631 + Beta Singles Amplitudes + I SymI A SymA Value + 1 1 3 1 -0.164727 + 1 1 5 1 -0.482631 + Alpha-Beta Doubles Amplitudes + I SymI J SymJ A SymA B SymB Value + 1 1 1 1 2 1 2 1 -0.130682 + 1 1 1 1 2 1 4 1 -0.198585 + 1 1 1 1 2 1 10 1 0.428660 + 1 1 1 1 4 1 2 1 -0.198585 + 1 1 1 1 10 1 2 1 0.428660 + + ---------------------------------------------- + Excited State 9: Singlet-A 16.3705 eV 75.74 nm f=? + Right Eigenvector + Alpha Singles Amplitudes + I SymI A SymA Value + 1 1 6 1 0.459355 + 1 1 7 1 -0.202815 + Beta Singles Amplitudes + I SymI A SymA Value + 1 1 6 1 0.459355 + 1 1 7 1 -0.202815 + Alpha-Beta Doubles Amplitudes + I SymI J SymJ A SymA B SymB Value + 1 1 1 1 2 1 8 1 -0.417099 + 1 1 1 1 2 1 9 1 0.256827 + 1 1 1 1 8 1 2 1 -0.417099 + 1 1 1 1 9 1 2 1 0.256827 + + ---------------------------------------------- + Excited State 10: Singlet-A 16.3705 eV 75.74 nm f=? + Right Eigenvector + Alpha Singles Amplitudes + I SymI A SymA Value + 1 1 7 1 -0.500987 + Beta Singles Amplitudes + I SymI A SymA Value + 1 1 7 1 -0.500987 + Alpha-Beta Doubles Amplitudes + I SymI J SymJ A SymA B SymB Value + 1 1 1 1 2 1 9 1 0.479689 + 1 1 1 1 9 1 2 1 0.479689 + Total Energy, E(EOM-CCSD) = -0.398374778216 + SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=2 NState= 10 LETran= 350. + Discarding MO integrals. + Leave Link 913 at Fri Dec 4 13:27:35 2020, MaxMem= 33554432 cpu: 8.5 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l108.exe) + Variable Step Value + -------- ---- ----------- + 1 69 7.464418 + Leave Link 108 at Fri Dec 4 13:27:35 2020, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe) + --------------------------------------------------------------------------------------------------- + Z-MATRIX (ANGSTROMS AND DEGREES) + CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J + --------------------------------------------------------------------------------------------------- + 1 1 H + 2 2 H 1 3.950000( 1) + --------------------------------------------------------------------------------------------------- + Z-Matrix orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 0.000000 0.000000 3.950000 + --------------------------------------------------------------------- + Symmetry turned off by external request. + Stoichiometry H2 + Framework group D*H[C*(H.H)] + Deg. of freedom 1 + Full point group D*H NOp 8 + Rotational constants (GHZ): 0.0000000 64.2788143 64.2788143 + Leave Link 202 at Fri Dec 4 13:27:35 2020, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) + Standard basis: CC-pVQZ (6D, 10F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + 70 basis functions, 74 primitive gaussians, 70 cartesian basis functions + 1 alpha electrons 1 beta electrons + nuclear repulsion energy 0.1339689136 Hartrees. + IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 + IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 + NAtoms= 2 NActive= 2 NUniq= 2 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 1 integral format. + Two-electron integral symmetry is turned off. + Leave Link 301 at Fri Dec 4 13:27:35 2020, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + NBasis= 70 RedAO= T EigKep= 1.80D-03 NBF= 70 + NBsUse= 70 1.00D-06 EigRej= -1.00D+00 NBFU= 70 + Leave Link 302 at Fri Dec 4 13:27:35 2020, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l308.exe) + Leave Link 308 at Fri Dec 4 13:27:35 2020, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Fri Dec 4 13:27:35 2020, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) + Initial guess from the checkpoint file: "./Gau-33080.chk" + B after Tr= 0.000000 0.000000 0.047243 + Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. + Guess basis will be translated and rotated to current coordinates. + JPrj=2 DoOrth=T DoCkMO=T. + Generating alternative initial guess. + ExpMin= 8.99D-02 ExpMax= 8.26D+01 ExpMxC= 8.26D+01 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 + Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Harris En=-0.932541676884097 + Leave Link 401 at Fri Dec 4 13:27:36 2020, MaxMem= 33554432 cpu: 0.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe) + Closed shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + Two-electron integral symmetry not used. + Keep R1 ints in memory in canonical form, NReq=5071081. + IVT= 34094 IEndB= 34094 NGot= 33554432 MDV= 30431484 + LenX= 30431484 LenY= 30426143 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 2485 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + + Cycle 1 Pass 1 IDiag 1: + E=-0.792189783418109 + DIIS: error= 9.53D-05 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin=-0.792189783418109 IErMin= 1 ErrMin= 9.53D-05 + ErrMax= 9.53D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.50D-07 BMatP= 1.50D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.100D+01 + Coeff: 0.100D+01 + Gap= 1.171 Goal= None Shift= 0.000 + RMSDP=2.50D-05 MaxDP=3.46D-04 OVMax= 4.97D-04 + + Cycle 2 Pass 1 IDiag 1: + E=-0.792190217983883 Delta-E= -0.000000434566 Rises=F Damp=F + DIIS: error= 1.63D-05 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin=-0.792190217983883 IErMin= 2 ErrMin= 1.63D-05 + ErrMax= 1.63D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.41D-09 BMatP= 1.50D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.203D+00 0.120D+01 + Coeff: -0.203D+00 0.120D+01 + Gap= 0.145 Goal= None Shift= 0.000 + RMSDP=5.68D-06 MaxDP=8.84D-05 DE=-4.35D-07 OVMax= 1.21D-04 + + Cycle 3 Pass 1 IDiag 1: + E=-0.792190236205962 Delta-E= -0.000000018222 Rises=F Damp=F + DIIS: error= 1.21D-06 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin=-0.792190236205962 IErMin= 3 ErrMin= 1.21D-06 + ErrMax= 1.21D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.06D-11 BMatP= 5.41D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.213D-01-0.155D+00 0.113D+01 + Coeff: 0.213D-01-0.155D+00 0.113D+01 + Gap= 0.145 Goal= None Shift= 0.000 + RMSDP=3.03D-07 MaxDP=5.92D-06 DE=-1.82D-08 OVMax= 6.29D-06 + + Cycle 4 Pass 1 IDiag 1: + E=-0.792190236255755 Delta-E= -0.000000000050 Rises=F Damp=F + DIIS: error= 5.41D-08 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin=-0.792190236255755 IErMin= 4 ErrMin= 5.41D-08 + ErrMax= 5.41D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.40D-14 BMatP= 2.06D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.286D-02 0.217D-01-0.177D+00 0.116D+01 + Coeff: -0.286D-02 0.217D-01-0.177D+00 0.116D+01 + Gap= 0.145 Goal= None Shift= 0.000 + RMSDP=2.25D-08 MaxDP=4.16D-07 DE=-4.98D-11 OVMax= 3.93D-07 + + Cycle 5 Pass 1 IDiag 1: + E=-0.792190236255939 Delta-E= 0.000000000000 Rises=F Damp=F + DIIS: error= 5.95D-09 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin=-0.792190236255939 IErMin= 5 ErrMin= 5.95D-09 + ErrMax= 5.95D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.84D-16 BMatP= 5.40D-14 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.238D-03-0.181D-02 0.153D-01-0.180D+00 0.117D+01 + Coeff: 0.238D-03-0.181D-02 0.153D-01-0.180D+00 0.117D+01 + Gap= 0.145 Goal= None Shift= 0.000 + RMSDP=2.62D-09 MaxDP=4.91D-08 DE=-1.85D-13 OVMax= 5.06D-08 + + SCF Done: E(RHF) = -0.792190236256 A.U. after 5 cycles + NFock= 5 Conv=0.26D-08 -V/T= 2.1463 + KE= 6.910765724270D-01 PE=-1.940408932851D+00 EE= 3.231732106013D-01 + Leave Link 502 at Fri Dec 4 13:27:36 2020, MaxMem= 33554432 cpu: 0.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) + Range of M.O.s used for correlation: 1 70 + NBasis= 70 NAE= 1 NBE= 1 NFC= 0 NFV= 0 + NROrb= 70 NOA= 1 NOB= 1 NVA= 69 NVB= 69 + + **** Warning!!: The largest alpha MO coefficient is 0.12345678D+02 + + Leave Link 801 at Fri Dec 4 13:27:36 2020, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l914.exe) + RHF ground state + Change in basis so generating new CIS guesses. + MDV= 33554432 DFT=F DoStab=F Mixed=F DoRPA=F DoScal=F NonHer=F + Keep R1, R2, and R3 ints in memory in canonical form, NReq=11207707. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 2485 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Making orbital integer symmetry assigments: + 40 initial guesses have been made. + Convergence on wavefunction: 0.001000000000000 + Davidson Disk Diagonalization: ConvIn= 1.00D-03 SkipCon=T Conv= 1.00D-03. + Max sub-space: 200 roots to seek: 40 dimension of matrix: 138 + Iteration 1 Dimension 40 NMult 0 NNew 40 + CISAX will form 40 AO SS matrices at one time. + NMat= 40 NSing= 40 JSym2X= 0. + New state 5 was old state 7 + New state 6 was old state 8 + New state 7 was old state 5 + New state 8 was old state 6 + Excitation Energies [eV] at current iteration: + Root 1 : 5.160476987767506 + Root 2 : 10.395066202239120 + Root 3 : 11.973391473967890 + Root 4 : 15.740191796228150 + Root 5 : 15.910105065470350 + Root 6 : 15.910105085237350 + Root 7 : 15.916142518116520 + Root 8 : 15.916142518719200 + Root 9 : 16.519356633663680 + Root 10 : 32.989902668030770 + Root 11 : 33.166302045240600 + Root 12 : 49.971326374994200 + Root 13 : 50.533749569130880 + Root 14 : 50.533749569235840 + Root 15 : 50.653391017122660 + Root 16 : 50.653391053232910 + Root 17 : 51.594771367156780 + Root 18 : 56.226195917357540 + Root 19 : 56.226197435682550 + Root 20 : 56.232343305268560 + Root 21 : 56.232343313401170 + Root 22 : 56.249218016771850 + Root 23 : 56.249218016771880 + Root 24 : 56.249559063676170 + Root 25 : 56.250636948818000 + Root 26 : 56.250636948818350 + Root 27 : 56.267952030667530 + Root 28 : 82.890167436518010 + Root 29 : 82.966246241948580 + Root 30 : 118.911797709215300 + Root 31 : 119.527019149471000 + Root 32 : 119.527019149508100 + Root 33 : 119.652857972885700 + Root 34 : 119.652857973219500 + Root 35 : 120.658541753413000 + Root 36 : 162.425028398725300 + Root 37 : 162.425253366618700 + Root 38 : 162.425884981814100 + Root 39 : 162.426088099162600 + Root 40 : 162.426089015774900 + Iteration 2 Dimension 61 NMult 40 NNew 21 + CISAX will form 21 AO SS matrices at one time. + NMat= 21 NSing= 21 JSym2X= 0. + Root 1 has converged. + Root 2 has converged. + Root 3 has converged. + Root 4 has converged. + New state 5 was old state 6 + Root 5 not converged, maximum delta is 0.114957474803011 + New state 6 was old state 5 + Root 6 not converged, maximum delta is 0.114957474396187 + Root 7 not converged, maximum delta is 0.215084522729630 + Root 8 not converged, maximum delta is 0.215084522731317 + Root 9 has converged. + Root 10 has converged. + Excitation Energies [eV] at current iteration: + Root 1 : 5.160445464401510 Change is -0.000031523365996 + Root 2 : 10.395023038418200 Change is -0.000043163820926 + Root 3 : 11.973333063733790 Change is -0.000058410234096 + Root 4 : 15.740185409569320 Change is -0.000006386658827 + Root 5 : 15.910097729399260 Change is -0.000007355838086 + Root 6 : 15.910097729399280 Change is -0.000007336071061 + Root 7 : 15.916136375641890 Change is -0.000006142474636 + Root 8 : 15.916136375641970 Change is -0.000006143077237 + Root 9 : 16.519343481918350 Change is -0.000013151745334 + Root 10 : 32.989779665237720 Change is -0.000123002793044 + Root 11 : 33.166175794144340 Change is -0.000126251096257 + Root 12 : 49.971260652523800 Change is -0.000065722470399 + Root 13 : 50.533684015087430 Change is -0.000065554148412 + Root 14 : 50.533684015087990 Change is -0.000065554042892 + Root 15 : 50.653325822079280 Change is -0.000065231153627 + Root 16 : 50.653325822079800 Change is -0.000065195042856 + Root 17 : 51.594704847224390 Change is -0.000066519932389 + Root 18 : 56.226055916918290 Change is -0.000140000439257 + Root 19 : 56.226055916918350 Change is -0.000141518764199 + Root 20 : 56.232206350012090 Change is -0.000136955256468 + Root 21 : 56.232206350012120 Change is -0.000136963389057 + Root 22 : 56.249076782304730 Change is -0.000141234467158 + Root 23 : 56.249076782304880 Change is -0.000141234466964 + Root 24 : 56.249423814884540 Change is -0.000135248791618 + Root 25 : 56.250496322807440 Change is -0.000140626010559 + Root 26 : 56.250496322808250 Change is -0.000140626010099 + Root 27 : 56.267811675436700 Change is -0.000140355230826 + Root 28 : 82.889479077885910 Change is -0.000688358632113 + Root 29 : 82.965555744870800 Change is -0.000690497077790 + Root 30 : 118.911349290731300 Change is -0.000448418483989 + Root 31 : 119.526566314398100 Change is -0.000452835110027 + Root 32 : 119.526566314400200 Change is -0.000452835070729 + Root 33 : 119.652402787365700 Change is -0.000455185853772 + Root 34 : 119.652402787369500 Change is -0.000455185516209 + Root 35 : 120.658088564786600 Change is -0.000453188626464 + Root 36 : 162.425028224821700 Change is -0.000000173903597 + Root 37 : 162.425253137269900 Change is -0.000000229348820 + Root 38 : 162.425884792134200 + Root 39 : 162.425884792134400 Change is -0.000000189679699 + Root 40 : 162.426088855960100 Change is -0.000000159814774 + Convergence achieved on expansion vectors. + *********************************************************************** + Excited states from singles matrix: + *********************************************************************** + + 1PDM for each excited state written to RWF 633 + Ground to excited state transition densities written to RWF 633 + Ground to excited state transition electric dipole moments (Au): + state X Y Z Dip. S. Osc. + 1 0.0000 0.0000 5.1862 26.8962 3.4004 + 2 0.0000 0.0000 0.0000 0.0000 0.0000 + 3 0.0000 0.0000 0.5430 0.2949 0.0865 + 4 0.0000 0.0000 0.0000 0.0000 0.0000 + 5 0.0000 0.0000 0.0000 0.0000 0.0000 + 6 0.0000 0.0000 0.0000 0.0000 0.0000 + 7 0.6861 1.3317 0.0000 2.2441 0.8750 + 8 1.3317 -0.6861 0.0000 2.2441 0.8750 + 9 0.0000 0.0000 1.3423 1.8018 0.7292 + 10 0.0000 0.0000 0.0000 0.0000 0.0000 + Ground to excited state transition velocity dipole moments (Au): + state X Y Z Dip. S. Osc. + 1 0.0000 0.0000 -0.0606 0.0037 0.0129 + 2 0.0000 0.0000 0.0000 0.0000 0.0000 + 3 0.0000 0.0000 0.1600 0.0256 0.0388 + 4 0.0000 0.0000 0.0000 0.0000 0.0000 + 5 0.0000 0.0000 0.0000 0.0000 0.0000 + 6 0.0000 0.0000 0.0000 0.0000 0.0000 + 7 -0.2647 -0.5138 0.0000 0.3341 0.3808 + 8 -0.5138 0.2647 0.0000 0.3341 0.3808 + 9 0.0000 0.0000 -0.5224 0.2729 0.2997 + 10 0.0000 0.0000 0.0000 0.0000 0.0000 + Ground to excited state transition magnetic dipole moments (Au): + state X Y Z + 1 0.0000 0.0000 0.0000 + 2 0.0000 0.0000 0.0000 + 3 0.0000 0.0000 0.0000 + 4 0.0000 0.0000 0.0000 + 5 -1.3176 -1.6329 0.0000 + 6 -1.6329 1.3176 0.0000 + 7 1.9178 -0.9880 0.0000 + 8 -0.9880 -1.9178 0.0000 + 9 0.0000 0.0000 0.0000 + 10 0.0000 0.0000 0.0000 + Ground to excited state transition velocity quadrupole moments (Au): + state XX YY ZZ XY XZ YZ + 1 0.0000 0.0000 -0.4526 0.0000 0.0000 0.0000 + 2 -0.7128 -0.7128 0.1192 0.0000 0.0000 0.0000 + 3 0.0000 0.0000 1.1945 0.0000 0.0000 0.0000 + 4 0.1728 0.1728 4.2783 0.0000 0.0000 0.0000 + 5 0.0000 0.0000 0.0000 0.0000 -1.6935 1.3665 + 6 0.0000 0.0000 0.0000 0.0000 1.3665 1.6935 + 7 0.0000 0.0000 0.0000 0.0000 -0.9880 -1.9178 + 8 0.0000 0.0000 0.0000 0.0000 -1.9178 0.9880 + 9 0.0000 0.0000 -3.8993 0.0000 0.0000 0.0000 + 10 0.1400 0.1400 -0.0415 0.0000 0.0000 0.0000 + <0|del|b> * + <0|del|b> * + Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss) + state XX YY ZZ R(velocity) E-M Angle + 1 0.0000 0.0000 0.0000 0.0000 90.00 + 2 0.0000 0.0000 0.0000 0.0000 90.00 + 3 0.0000 0.0000 0.0000 0.0000 90.00 + 4 0.0000 0.0000 0.0000 0.0000 90.00 + 5 0.0000 0.0000 0.0000 0.0000 90.00 + 6 0.0000 0.0000 0.0000 0.0000 90.00 + 7 0.0000 0.0000 0.0000 0.0000 90.00 + 8 0.0000 0.0000 0.0000 0.0000 90.00 + 9 0.0000 0.0000 0.0000 0.0000 90.00 + 10 0.0000 0.0000 0.0000 0.0000 90.00 + 1/2[<0|r|b>* + (<0|rxdel|b>*)*] + Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss) + state XX YY ZZ R(length) + 1 0.0000 0.0000 0.0000 0.0000 + 2 0.0000 0.0000 0.0000 0.0000 + 3 0.0000 0.0000 0.0000 0.0000 + 4 0.0000 0.0000 0.0000 0.0000 + 5 -0.0002 0.0002 0.0000 0.0000 + 6 0.0002 -0.0002 0.0000 0.0000 + 7 -930.4253 930.4246 0.0000 -0.0002 + 8 930.4246 -930.4253 0.0000 -0.0002 + 9 0.0000 0.0000 0.0000 0.0000 + 10 0.0000 0.0000 0.0000 0.0000 + 1/2[<0|del|b>* + (<0|r|b>*)*] (Au) + state X Y Z Dip. S. Osc.(frdel) + 1 0.0000 0.0000 -0.3144 0.3144 0.2096 + 2 0.0000 0.0000 0.0000 0.0000 0.0000 + 3 0.0000 0.0000 0.0869 -0.0869 -0.0579 + 4 0.0000 0.0000 0.0000 0.0000 0.0000 + 5 0.0000 0.0000 0.0000 0.0000 0.0000 + 6 0.0000 0.0000 0.0000 0.0000 0.0000 + 7 -0.1816 -0.6843 0.0000 0.8659 0.5773 + 8 -0.6843 -0.1816 0.0000 0.8659 0.5773 + 9 0.0000 0.0000 -0.7012 0.7012 0.4675 + 10 0.0000 0.0000 0.0000 0.0000 0.0000 + + Excitation energies and oscillator strengths: + + Excited state symmetry could not be determined. + Excited State 1: Singlet-?Sym 5.1604 eV 240.26 nm f=3.4004 =0.000 + 1 -> 2 0.68986 + 1 -> 4 -0.14809 + + Excited state symmetry could not be determined. + Excited State 2: Singlet-?Sym 10.3950 eV 119.27 nm f=0.0000 =0.000 + 1 -> 3 0.70663 + + Excited state symmetry could not be determined. + Excited State 3: Singlet-?Sym 11.9733 eV 103.55 nm f=0.0865 =0.000 + 1 -> 2 0.14624 + 1 -> 4 0.69089 + + Excited state symmetry could not be determined. + Excited State 4: Singlet-?Sym 15.7402 eV 78.77 nm f=0.0000 =0.000 + 1 -> 5 0.70661 + + Excited state symmetry could not be determined. + Excited State 5: Singlet-?Sym 15.9101 eV 77.93 nm f=0.0000 =0.000 + 1 -> 8 0.45066 + 1 -> 9 -0.54486 + + Excited state symmetry could not be determined. + Excited State 6: Singlet-?Sym 15.9101 eV 77.93 nm f=0.0000 =0.000 + 1 -> 8 0.54486 + 1 -> 9 0.45066 + + Excited state symmetry could not be determined. + Excited State 7: Singlet-?Sym 15.9161 eV 77.90 nm f=0.8750 =0.000 + 1 -> 6 0.59116 + 1 -> 7 0.38794 + + Excited state symmetry could not be determined. + Excited State 8: Singlet-?Sym 15.9161 eV 77.90 nm f=0.8750 =0.000 + 1 -> 6 -0.38794 + 1 -> 7 0.59116 + + Excited state symmetry could not be determined. + Excited State 9: Singlet-?Sym 16.5193 eV 75.05 nm f=0.7292 =0.000 + 1 -> 10 0.70514 + + Excited state symmetry could not be determined. + Excited State 10: Singlet-?Sym 32.9898 eV 37.58 nm f=0.0000 =0.000 + 1 -> 11 0.70705 + This state for optimization and/or second-order correction. + Total Energy, E(CIS) = 0.420161911447 + Copying the excited state density for this state as the 1-particle RhoCI density. + SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 10 LETran= 190. + Leave Link 914 at Fri Dec 4 13:27:37 2020, MaxMem= 33554432 cpu: 0.6 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) + Windowed orbitals will be sorted by symmetry type. + Range of M.O.s used for correlation: 1 70 + NBasis= 70 NAE= 1 NBE= 1 NFC= 0 NFV= 0 + NROrb= 70 NOA= 1 NOB= 1 NVA= 69 NVB= 69 + + **** Warning!!: The largest alpha MO coefficient is 0.12345678D+02 + + Leave Link 801 at Fri Dec 4 13:27:37 2020, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe) + Closed-shell transformation, MDV= 33554432 ITran=4 ISComp=1. + Semi-Direct transformation. + ModeAB= 4 MOrb= 1 LenV= 33277537 + LASXX= 166635 LTotXX= 166635 LenRXX= 340516 + LTotAB= 173881 MaxLAS= 157150 LenRXY= 0 + NonZer= 507151 LenScr= 1441792 LnRSAI= 157150 + LnScr1= 720896 LExtra= 0 Total= 2660354 + MaxDsk= -1 SrtSym= T ITran= 4 + DoSDTr: NPSUse= 1 + JobTyp=0 Pass 1: I= 1 to 1. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Complete sort for second half transformation. + Second half transformation complete. + Spin components of T(2) and E(2): + alpha-alpha T2 = 0.0000000000D+00 E2= 0.0000000000D+00 + alpha-beta T2 = 0.4598637532D+00 E2= -0.1545497873D+00 + beta-beta T2 = 0.0000000000D+00 E2= 0.0000000000D+00 + ANorm= 0.1208248217D+01 + E2 = -0.1545497873D+00 EUMP2 = -0.94674002354850D+00 + Leave Link 804 at Fri Dec 4 13:27:37 2020, MaxMem= 33554432 cpu: 0.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe) + CIDS: MDV= 33554432. + IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0 + Using DD3R+UMP44R for 1st iteration, S=T. + Using DD4RQ for 2nd and later iterations. + Keep R2 and R3 ints in memory in canonical form, NReq=8119048. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 2485 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Coupled Cluster theory with single and double substitutions + =========================================================== + Iterations= 50 Convergence= 0.100D-07 + Iteration Nr. 1 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + MP4(R+Q)= 0.71071845D-01 + Maximum subspace dimension= 5 + Norm of the A-vectors is 2.4669417D-01 conv= 1.00D-06. + RLE energy= -0.1875720182 + E3= -0.99202588D-01 EUMP3= -0.10459426117D+01 + E4(DQ)= -0.29419815D-01 UMP4(DQ)= -0.10753624270D+01 + E4(SDQ)= -0.49911336D-01 UMP4(SDQ)= -0.10958539477D+01 + VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: + DE(Corr)= -0.18176510 E(Corr)= -0.97395533669 + NORM(A)= 0.13785258D+01 + Iteration Nr. 2 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Norm of the A-vectors is 1.2483586D-01 conv= 1.00D-06. + RLE energy= -0.2290149168 + DE(Corr)= -0.21717948 E(CORR)= -1.0093697181 Delta=-3.54D-02 + NORM(A)= 0.15173325D+01 + Iteration Nr. 3 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Norm of the A-vectors is 1.6021318D-01 conv= 1.00D-06. + RLE energy= -0.1854468624 + DE(Corr)= -0.19805313 E(CORR)= -0.99024336529 Delta= 1.91D-02 + NORM(A)= 0.13481979D+01 + Iteration Nr. 4 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Norm of the A-vectors is 1.3740731D-01 conv= 1.00D-06. + RLE energy= -0.2134760561 + DE(Corr)= -0.21243431 E(CORR)= -1.0046245488 Delta=-1.44D-02 + NORM(A)= 0.14547710D+01 + Iteration Nr. 5 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Norm of the A-vectors is 3.8482108D-02 conv= 1.00D-06. + RLE energy= -0.2066514486 + DE(Corr)= -0.20617196 E(CORR)= -0.99836219291 Delta= 6.26D-03 + NORM(A)= 0.14273833D+01 + Iteration Nr. 6 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Norm of the A-vectors is 7.4061459D-03 conv= 1.00D-06. + RLE energy= -0.2077790083 + DE(Corr)= -0.20804770 E(CORR)= -1.0002379335 Delta=-1.88D-03 + NORM(A)= 0.14318869D+01 + Iteration Nr. 7 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Norm of the A-vectors is 3.8826760D-05 conv= 1.00D-06. + RLE energy= -0.2077644771 + DE(Corr)= -0.20777469 E(CORR)= -0.99996492889 Delta= 2.73D-04 + NORM(A)= 0.14318358D+01 + Iteration Nr. 8 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Norm of the A-vectors is 9.3754436D-05 conv= 1.00D-06. + RLE energy= -0.2077803227 + DE(Corr)= -0.20778290 E(CORR)= -0.99997313477 Delta=-8.21D-06 + NORM(A)= 0.14318963D+01 + Iteration Nr. 9 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Norm of the A-vectors is 1.3277060D-05 conv= 1.00D-06. + RLE energy= -0.2077779274 + DE(Corr)= -0.20777764 E(CORR)= -0.99996787868 Delta= 5.26D-06 + NORM(A)= 0.14318875D+01 + Iteration Nr. 10 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Norm of the A-vectors is 3.9539772D-06 conv= 1.00D-06. + RLE energy= -0.2077780280 + DE(Corr)= -0.20777850 E(CORR)= -0.99996873741 Delta=-8.59D-07 + NORM(A)= 0.14318879D+01 + Iteration Nr. 11 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Norm of the A-vectors is 2.8359065D-06 conv= 1.00D-06. + RLE energy= -0.2077783551 + DE(Corr)= -0.20777848 E(CORR)= -0.99996871245 Delta= 2.50D-08 + NORM(A)= 0.14318892D+01 + Iteration Nr. 12 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Norm of the A-vectors is 1.8839743D-07 conv= 1.00D-06. + RLE energy= -0.2077783742 + DE(Corr)= -0.20777839 E(CORR)= -0.99996862638 Delta= 8.61D-08 + NORM(A)= 0.14318893D+01 + Iteration Nr. 13 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Norm of the A-vectors is 2.7915503D-08 conv= 1.00D-06. + RLE energy= -0.2077783731 + DE(Corr)= -0.20777838 E(CORR)= -0.99996861311 Delta= 1.33D-08 + NORM(A)= 0.14318893D+01 + Iteration Nr. 14 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Norm of the A-vectors is 2.7317812D-08 conv= 1.00D-06. + RLE energy= -0.2077783804 + DE(Corr)= -0.20777838 E(CORR)= -0.99996861471 Delta=-1.60D-09 + NORM(A)= 0.14318893D+01 + CI/CC converged in 14 iterations to DelEn=-1.60D-09 Conv= 1.00D-08 ErrA1= 2.73D-08 Conv= 1.00D-06 + Dominant configurations: + *********************** + Spin Case I J A B Value + AA 1 3 0.171018D+00 + ABAB 1 1 2 2 -0.969575D+00 + ABAB 1 1 2 4 -0.147293D+00 + ABAB 1 1 4 2 -0.147293D+00 + Largest amplitude= 9.70D-01 + + Z-AMPLITUDE ITERATIONS + + + ====================================== + + EOM-CCSD + + ====================================== + + Processing Closed Shell Singlets + + ***************************************************** + Starting Irrep 1 + Dimension of the space: + Singles AA= 69, Singles BB= 69, Doubles AA= 0, + Doubles AB= 4761, Doubles BB= 0, Total= 4830 + EnOnly = T DoTwo = F, DoSame = F, DoRgt = T, DoLft = F, DoTrip = F, + MSek = 10, InMSek = 10, MConv = 10, MaxMI = 200, Conv = 1.00D-05 + + Right Eigenvector. + + Vector Nr. 1 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 2 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 3 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 4 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 5 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 6 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 7 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 8 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 9 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 10 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 10, NOld= 0, NNew= 10 + Right eigenvalues (eV) at iteration 1 + Root 1 = 10.895905277348 + Root 2 = 15.633084707371 + Root 3 = 17.831690081828 + Root 4 = 21.175495912240 + Root 5 = 21.369830798533 + Root 6 = 21.369830798533 + Root 7 = 21.373357165606 + Root 8 = 21.373357165606 + Root 9 = 22.037895830290 + Root 10 = 38.684053343453 + Right complex eigenvalues found among the MSek states: 4 + Norms of the Right Residuals + Root I= 1 Norm= 3.81D-01 Max= 6.92D-02 + Root I= 2 Norm= 4.66D-01 Max= 1.87D-01 + Root I= 3 Norm= 5.04D-01 Max= 1.42D-01 + Root I= 4 Norm= 3.74D-01 Max= 1.69D-01 + Root I= 5 Norm= 3.87D-01 Max= 1.74D-01 + Root I= 6 Norm= 3.87D-01 Max= 1.89D-01 + Root I= 7 Norm= 4.43D-01 Max= 2.11D-01 + Root I= 8 Norm= 4.43D-01 Max= 1.87D-01 + Root I= 9 Norm= 4.07D-01 Max= 1.69D-01 + Root I= 10 Norm= 5.98D-01 Max= 2.15D-01 + Root I= 11 Norm= 8.90D-01 Max= 6.96D-01 + Root I= 12 Norm= 8.90D-01 Max= 7.80D-01 + Root I= 13 Norm= 1.01D+00 Max= 8.47D-01 + Root I= 14 Norm= 1.01D+00 Max= 8.16D-01 + New vectors created: 14 + + Right Eigenvector. + + Vector Nr. 11 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 12 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 13 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 14 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 15 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 16 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 17 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 18 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 19 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 20 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 21 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 22 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 23 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 24 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 24, NOld= 10, NNew= 14 + Right eigenvalues (eV) at iteration 2 + Root 1 = 9.683001051965 + Root 2 = 12.973518589608 + Root 3 = 13.102458398085 + Root 4 = 14.090398071438 + Root 5 = 16.349797546951 + Root 6 = 16.458560025733 + Root 7 = 16.458560025733 + Root 8 = 16.590514439432 + Root 9 = 16.590514439432 + Root 10 = 20.580390671627 + Right complex eigenvalues found among the MSek states: 2 + Norms of the Right Residuals + Root I= 1 Norm= 1.14D-01 Max= 3.92D-02 + Root I= 2 Norm= 1.14D-01 Max= 5.37D-02 + Root I= 3 Norm= 2.34D-01 Max= 4.64D-02 + Root I= 4 Norm= 6.29D-01 Max= 2.09D-01 + Root I= 5 Norm= 1.50D-01 Max= 4.57D-02 + Root I= 6 Norm= 1.03D-01 Max= 3.96D-02 + Root I= 7 Norm= 1.03D-01 Max= 4.16D-02 + Root I= 8 Norm= 1.05D-01 Max= 3.47D-02 + Root I= 9 Norm= 1.05D-01 Max= 3.38D-02 + Root I= 10 Norm= 3.03D-01 Max= 1.26D-01 + Root I= 11 Norm= 6.42D-01 Max= 3.74D-01 + Root I= 12 Norm= 6.42D-01 Max= 3.61D-01 + New vectors created: 12 + + Right Eigenvector. + + Vector Nr. 25 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 26 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 27 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 28 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 29 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 30 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 31 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 32 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 33 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 34 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 35 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 36 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 36, NOld= 24, NNew= 12 + Right eigenvalues (eV) at iteration 3 + Root 1 = 9.589204358585 + Root 2 = 11.993557049799 + Root 3 = 12.806386516482 + Root 4 = 12.822814098574 + Root 5 = 16.111436485472 + Root 6 = 16.284909502000 + Root 7 = 16.284909502000 + Root 8 = 16.396232209948 + Root 9 = 16.396232209948 + Root 10 = 16.523697616816 + Right complex eigenvalues found among the MSek states: 4 + Norms of the Right Residuals + Root I= 1 Norm= 1.86D-02 Max= 4.66D-03 + Root I= 2 Norm= 6.14D-01 Max= 1.60D-01 + Root I= 3 Norm= 1.65D-01 Max= 3.76D-02 + Root I= 4 Norm= 2.13D-02 Max= 4.99D-03 + Root I= 5 Norm= 3.40D-02 Max= 7.57D-03 + Root I= 6 Norm= 1.86D-02 Max= 5.73D-03 + Root I= 7 Norm= 1.86D-02 Max= 6.06D-03 + Root I= 8 Norm= 2.31D-02 Max= 6.34D-03 + Root I= 9 Norm= 2.31D-02 Max= 6.71D-03 + Root I= 10 Norm= 1.41D-01 Max= 3.22D-02 + Root I= 11 Norm= 6.41D-01 Max= 3.48D-01 + Root I= 12 Norm= 6.41D-01 Max= 3.68D-01 + Root I= 13 Norm= 7.23D-01 Max= 3.44D-01 + Root I= 14 Norm= 7.23D-01 Max= 4.13D-01 + New vectors created: 14 + + Right Eigenvector. + + Vector Nr. 37 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 38 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 39 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 40 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 41 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 42 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 43 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 44 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 45 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 46 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 47 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 48 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 49 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 50 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 50, NOld= 36, NNew= 14 + Right eigenvalues (eV) at iteration 4 + Root 1 = 9.592217831799 + Root 2 = 9.774921872295 + Root 3 = 12.815683678270 + Root 4 = 12.819602802804 + Root 5 = 16.089430682709 + Root 6 = 16.254220280559 + Root 7 = 16.254220280559 + Root 8 = 16.300608164557 + Root 9 = 16.370052721545 + Root 10 = 16.370052721545 + Right complex eigenvalues found among the MSek states: 4 + Norms of the Right Residuals + Root I= 1 Norm= 2.86D-03 Max= 6.45D-04 + Root I= 2 Norm= 1.97D-01 Max= 3.67D-02 + Root I= 3 Norm= 3.26D-03 Max= 7.38D-04 + Root I= 4 Norm= 9.34D-03 Max= 2.19D-03 + Root I= 5 Norm= 9.75D-03 Max= 2.25D-03 + Root I= 6 Norm= 4.98D-03 Max= 1.33D-03 + Root I= 7 Norm= 4.98D-03 Max= 1.24D-03 + Root I= 8 Norm= 3.22D-02 Max= 5.78D-03 + Root I= 9 Norm= 4.60D-03 Max= 9.47D-04 + Root I= 10 Norm= 4.60D-03 Max= 9.85D-04 + Root I= 11 Norm= 6.28D-01 Max= 3.53D-01 + Root I= 12 Norm= 6.28D-01 Max= 3.24D-01 + Root I= 13 Norm= 6.23D-01 Max= 2.85D-01 + Root I= 14 Norm= 6.23D-01 Max= 3.04D-01 + New vectors created: 14 + + Right Eigenvector. + + Vector Nr. 51 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 52 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 53 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 54 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 55 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 56 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 57 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 58 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 59 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 60 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 61 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 62 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 63 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 64 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 64, NOld= 50, NNew= 14 + Right eigenvalues (eV) at iteration 5 + Root 1 = 9.590567769715 + Root 2 = 9.592261492600 + Root 3 = 12.813632304117 + Root 4 = 12.814857948358 + Root 5 = 16.082492163094 + Root 6 = 16.252560774108 + Root 7 = 16.252560774108 + Root 8 = 16.295739576689 + Root 9 = 16.368277794281 + Root 10 = 16.368277794281 + Right complex eigenvalues found among the MSek states: 4 + Norms of the Right Residuals + Root I= 1 Norm= 3.09D-02 Max= 7.38D-03 + Root I= 2 Norm= 6.19D-04 Max= 1.07D-04 + Root I= 3 Norm= 7.81D-04 Max= 1.29D-04 + Root I= 4 Norm= 1.26D-03 Max= 3.07D-04 + Root I= 5 Norm= 1.40D-03 Max= 5.07D-04 + Root I= 6 Norm= 7.63D-04 Max= 1.33D-04 + Root I= 7 Norm= 7.63D-04 Max= 1.34D-04 + Root I= 8 Norm= 5.02D-03 Max= 9.92D-04 + Root I= 9 Norm= 7.93D-04 Max= 1.32D-04 + Root I= 10 Norm= 7.93D-04 Max= 1.29D-04 + Root I= 11 Norm= 6.18D-01 Max= 3.04D-01 + Root I= 12 Norm= 6.18D-01 Max= 2.99D-01 + Root I= 13 Norm= 6.25D-01 Max= 3.49D-01 + Root I= 14 Norm= 6.25D-01 Max= 3.33D-01 + New vectors created: 14 + + Right Eigenvector. + + Vector Nr. 65 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 66 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 67 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 68 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 69 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 70 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 71 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 72 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 73 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 74 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 75 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 76 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 77 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 78 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 78, NOld= 64, NNew= 14 + Right eigenvalues (eV) at iteration 6 + Root 1 = 9.592343672880 + Root 2 = 9.595268656794 + Root 3 = 12.813674161464 + Root 4 = 12.814654415531 + Root 5 = 16.082163495216 + Root 6 = 16.252426527197 + Root 7 = 16.252426527197 + Root 8 = 16.293781166426 + Root 9 = 16.368167762349 + Root 10 = 16.368167762349 + Right complex eigenvalues found among the MSek states: 2 + Norms of the Right Residuals + Root I= 1 Norm= 5.26D-05 Max= 1.36D-05 + Root I= 2 Norm= 3.84D-03 Max= 8.36D-04 + Root I= 3 Norm= 7.52D-05 Max= 1.85D-05 + Root I= 4 Norm= 1.99D-04 Max= 5.30D-05 + Root I= 5 Norm= 2.08D-04 Max= 4.56D-05 + Root I= 6 Norm= 7.57D-05 Max= 1.49D-05 + Root I= 7 Norm= 7.57D-05 Max= 1.34D-05 + Root I= 8 Norm= 8.64D-04 Max= 1.80D-04 + Root I= 9 Norm= 7.29D-05 Max= 1.63D-05 + Root I= 10 Norm= 7.29D-05 Max= 1.57D-05 + Root I= 11 Norm= 7.07D-01 Max= 3.40D-01 + Root I= 12 Norm= 7.07D-01 Max= 4.10D-01 + New vectors created: 12 + + Right Eigenvector. + + Vector Nr. 79 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 80 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 81 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 82 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 83 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 84 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 85 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 86 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 87 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 88 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 89 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 90 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 90, NOld= 78, NNew= 12 + Right eigenvalues (eV) at iteration 7 + Root 1 = 9.592344749811 + Root 2 = 9.595251927329 + Root 3 = 12.813669963322 + Root 4 = 12.814625535506 + Root 5 = 16.082121914314 + Root 6 = 16.252417018937 + Root 7 = 16.252417018937 + Root 8 = 16.293762434429 + Root 9 = 16.368167473400 + Root 10 = 16.368167473400 + Norms of the Right Residuals + Root I= 1 Norm= 4.75D-06 Max= 7.31D-07 + Root I= 2 Norm= 5.33D-04 Max= 8.19D-05 + Root I= 3 Norm= 6.70D-06 Max= 1.04D-06 + Root I= 4 Norm= 2.48D-05 Max= 6.80D-06 + Root I= 5 Norm= 3.08D-05 Max= 4.53D-06 + Root I= 6 Norm= 1.22D-05 Max= 2.49D-06 + Root I= 7 Norm= 1.22D-05 Max= 1.90D-06 + Root I= 8 Norm= 1.92D-04 Max= 3.41D-05 + Root I= 9 Norm= 6.36D-06 Max= 1.31D-06 + Root I= 10 Norm= 6.36D-06 Max= 1.04D-06 + New vectors created: 9 + + Right Eigenvector. + + Vector Nr. 91 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 92 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 93 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 94 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 95 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 96 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 97 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 98 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 99 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 99, NOld= 90, NNew= 9 + Right eigenvalues (eV) at iteration 8 + Root 1 = 9.592344590705 + Root 2 = 9.595230366020 + Root 3 = 12.813670595255 + Root 4 = 12.814627582381 + Root 5 = 16.082121374305 + Root 6 = 16.252417652081 + Root 7 = 16.252417652081 + Root 8 = 16.293744080313 + Root 9 = 16.368168223149 + Root 10 = 16.368168223149 + Norms of the Right Residuals + Root I= 1 Norm= 1.48D-06 Max= 2.61D-07 + Root I= 2 Norm= 4.88D-05 Max= 7.46D-06 + Root I= 3 Norm= 7.09D-07 Max= 1.08D-07 + Root I= 4 Norm= 2.45D-06 Max= 4.56D-07 + Root I= 5 Norm= 2.55D-06 Max= 5.41D-07 + Root I= 6 Norm= 3.05D-06 Max= 5.64D-07 + Root I= 7 Norm= 3.09D-06 Max= 6.50D-07 + Root I= 8 Norm= 3.09D-05 Max= 6.65D-06 + Root I= 9 Norm= 6.24D-07 Max= 8.10D-08 + Root I= 10 Norm= 6.32D-07 Max= 8.24D-08 + New vectors created: 6 + + Right Eigenvector. + + Vector Nr. 100 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 101 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 102 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 103 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 104 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 105 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 105, NOld= 99, NNew= 6 + Right eigenvalues (eV) at iteration 9 + Root 1 = 9.592344590705 + Root 2 = 9.595228747815 + Root 3 = 12.813670595255 + Root 4 = 12.814628004669 + Root 5 = 16.082121374305 + Root 6 = 16.252417134420 + Root 7 = 16.252417137122 + Root 8 = 16.293741106623 + Root 9 = 16.368168141940 + Root 10 = 16.368168142757 + Norms of the Right Residuals + Root I= 1 Norm= 1.48D-06 Max= 2.61D-07 + Root I= 2 Norm= 6.51D-06 Max= 1.14D-06 + Root I= 3 Norm= 7.09D-07 Max= 1.08D-07 + Root I= 4 Norm= 1.32D-06 Max= 2.73D-07 + Root I= 5 Norm= 2.55D-06 Max= 5.41D-07 + Root I= 6 Norm= 3.96D-07 Max= 5.66D-08 + Root I= 7 Norm= 4.41D-07 Max= 5.62D-08 + Root I= 8 Norm= 2.62D-06 Max= 5.33D-07 + Root I= 9 Norm= 1.99D-07 Max= 2.28D-08 + Root I= 10 Norm= 2.15D-07 Max= 2.44D-08 + New vectors created: 5 + + Right Eigenvector. + + Vector Nr. 106 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 107 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 108 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 109 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 110 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 110, NOld= 105, NNew= 5 + Right eigenvalues (eV) at iteration 10 + Root 1 = 9.592344590705 + Root 2 = 9.595228687403 + Root 3 = 12.813670595255 + Root 4 = 12.814627977737 + Root 5 = 16.082121374305 + Root 6 = 16.252417148573 + Root 7 = 16.252417149206 + Root 8 = 16.293740889304 + Root 9 = 16.368168140001 + Root 10 = 16.368168140001 + Norms of the Right Residuals + Root I= 1 Norm= 1.48D-06 Max= 2.61D-07 + Root I= 2 Norm= 6.29D-06 Max= 9.89D-07 + Root I= 3 Norm= 7.09D-07 Max= 1.08D-07 + Root I= 4 Norm= 1.28D-06 Max= 3.00D-07 + Root I= 5 Norm= 2.55D-06 Max= 5.41D-07 + Root I= 6 Norm= 1.89D-07 Max= 2.79D-08 + Root I= 7 Norm= 2.08D-07 Max= 4.12D-08 + Root I= 8 Norm= 3.02D-07 Max= 4.28D-08 + Root I= 9 Norm= 2.00D-07 Max= 2.33D-08 + Root I= 10 Norm= 2.01D-07 Max= 2.68D-08 + New vectors created: 4 + + Right Eigenvector. + + Vector Nr. 111 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 112 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 113 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 114 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 114, NOld= 110, NNew= 4 + Right eigenvalues (eV) at iteration 11 + Root 1 = 9.592344590705 + Root 2 = 9.595228687403 + Root 3 = 12.813670595255 + Root 4 = 12.814627977737 + Root 5 = 16.082121374305 + Root 6 = 16.252417147857 + Root 7 = 16.252417148254 + Root 8 = 16.293740889304 + Root 9 = 16.368168136575 + Root 10 = 16.368168138719 + Norms of the Right Residuals + Root I= 1 Norm= 1.48D-06 Max= 2.61D-07 + Root I= 2 Norm= 6.29D-06 Max= 9.89D-07 + Root I= 3 Norm= 7.09D-07 Max= 1.08D-07 + Root I= 4 Norm= 1.28D-06 Max= 3.00D-07 + Root I= 5 Norm= 2.55D-06 Max= 5.41D-07 + Root I= 6 Norm= 1.49D-07 Max= 1.36D-08 + Root I= 7 Norm= 1.81D-07 Max= 2.63D-08 + Root I= 8 Norm= 3.02D-07 Max= 4.28D-08 + Root I= 9 Norm= 1.68D-07 Max= 2.09D-08 + Root I= 10 Norm= 1.78D-07 Max= 1.71D-08 + New vectors created: 2 + + Right Eigenvector. + + Vector Nr. 115 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 116 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 116, NOld= 114, NNew= 2 + Right eigenvalues (eV) at iteration 12 + Root 1 = 9.592344590705 + Root 2 = 9.595228687403 + Root 3 = 12.813670595255 + Root 4 = 12.814627977737 + Root 5 = 16.082121374305 + Root 6 = 16.252417147346 + Root 7 = 16.252417147807 + Root 8 = 16.293740889304 + Root 9 = 16.368168136046 + Root 10 = 16.368168136572 + Norms of the Right Residuals + Root I= 1 Norm= 1.48D-06 Max= 2.61D-07 + Root I= 2 Norm= 6.29D-06 Max= 9.89D-07 + Root I= 3 Norm= 7.09D-07 Max= 1.08D-07 + Root I= 4 Norm= 1.28D-06 Max= 3.00D-07 + Root I= 5 Norm= 2.55D-06 Max= 5.41D-07 + Root I= 6 Norm= 1.90D-07 Max= 2.66D-08 + Root I= 7 Norm= 1.65D-07 Max= 1.93D-08 + Root I= 8 Norm= 3.02D-07 Max= 4.28D-08 + Root I= 9 Norm= 1.73D-07 Max= 1.74D-08 + Root I= 10 Norm= 1.63D-07 Max= 1.96D-08 + New vectors created: 1 + + Right Eigenvector. + + Vector Nr. 117 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 117, NOld= 116, NNew= 1 + Right eigenvalues (eV) at iteration 13 + Root 1 = 9.592344590705 + Root 2 = 9.595228687403 + Root 3 = 12.813670595255 + Root 4 = 12.814627977737 + Root 5 = 16.082121374305 + Root 6 = 16.252417147039 + Root 7 = 16.252417147763 + Root 8 = 16.293740889304 + Root 9 = 16.368168136048 + Root 10 = 16.368168136570 + Norms of the Right Residuals + Root I= 1 Norm= 1.48D-06 Max= 2.61D-07 + Root I= 2 Norm= 6.29D-06 Max= 9.89D-07 + Root I= 3 Norm= 7.09D-07 Max= 1.08D-07 + Root I= 4 Norm= 1.28D-06 Max= 3.00D-07 + Root I= 5 Norm= 2.55D-06 Max= 5.41D-07 + Root I= 6 Norm= 1.79D-07 Max= 2.62D-08 + Root I= 7 Norm= 1.60D-07 Max= 1.70D-08 + Root I= 8 Norm= 3.02D-07 Max= 4.28D-08 + Root I= 9 Norm= 1.73D-07 Max= 1.76D-08 + Root I= 10 Norm= 1.64D-07 Max= 1.97D-08 + New vectors created: 0 + Final Eigenvalues for Irrep 1: + Root Hartree eV nm + 1 0.352512192687 9.592344590705 129.253266883406 + 2 0.352618181295 9.595228687403 129.214416436760 + 3 0.470893750239 12.813670595255 96.759306102276 + 4 0.470928933399 12.814627977737 96.752077202239 + 5 0.591007111463 16.082121374305 77.094423463370 + 6 0.597265366229 16.252417147039 76.286614120404 + 7 0.597265366256 16.252417147763 76.286614117004 + 8 0.598783985880 16.293740889304 76.093138085549 + 9 0.601519136989 16.368168136048 75.747137072074 + 10 0.601519137009 16.368168136570 75.747137069657 + + ============================================== + + EOM-CCSD transition properties + + ============================================== + + Excitation energies and oscillator strengths: + + ---------------------------------------------- + Excited State 1: Singlet-A 9.5923 eV 129.25 nm f=? + Right Eigenvector + Alpha Singles Amplitudes + I SymI A SymA Value + 1 1 2 1 0.635245 + Beta Singles Amplitudes + I SymI A SymA Value + 1 1 2 1 0.635245 + Alpha-Beta Doubles Amplitudes + I SymI J SymJ A SymA B SymB Value + 1 1 1 1 2 1 3 1 -0.290521 + 1 1 1 1 3 1 2 1 -0.290521 + + ---------------------------------------------- + Excited State 2: Singlet-A 9.5952 eV 129.21 nm f=? + Right Eigenvector + Alpha Singles Amplitudes + I SymI A SymA Value + 1 1 3 1 -0.221713 + Beta Singles Amplitudes + I SymI A SymA Value + 1 1 3 1 -0.221713 + Alpha-Beta Doubles Amplitudes + I SymI J SymJ A SymA B SymB Value + 1 1 1 1 2 1 2 1 0.940409 + + ---------------------------------------------- + Excited State 3: Singlet-A 12.8137 eV 96.76 nm f=? + Right Eigenvector + Alpha Singles Amplitudes + I SymI A SymA Value + 1 1 2 1 -0.124804 + 1 1 4 1 0.487753 + Beta Singles Amplitudes + I SymI A SymA Value + 1 1 2 1 -0.124804 + 1 1 4 1 0.487753 + Alpha-Beta Doubles Amplitudes + I SymI J SymJ A SymA B SymB Value + 1 1 1 1 2 1 3 1 -0.477850 + 1 1 1 1 3 1 2 1 -0.477850 + + ---------------------------------------------- + Excited State 4: Singlet-A 12.8146 eV 96.75 nm f=? + Right Eigenvector + Alpha Singles Amplitudes + I SymI A SymA Value + 1 1 3 1 -0.480796 + Beta Singles Amplitudes + I SymI A SymA Value + 1 1 3 1 -0.480796 + Alpha-Beta Doubles Amplitudes + I SymI J SymJ A SymA B SymB Value + 1 1 1 1 2 1 2 1 -0.276011 + 1 1 1 1 2 1 4 1 0.452584 + 1 1 1 1 4 1 2 1 0.452584 + 1 1 1 1 4 1 4 1 0.154622 + + ---------------------------------------------- + Excited State 5: Singlet-A 16.0821 eV 77.09 nm f=? + Right Eigenvector + Alpha Singles Amplitudes + I SymI A SymA Value + 1 1 4 1 0.178702 + 1 1 10 1 -0.444954 + Beta Singles Amplitudes + I SymI A SymA Value + 1 1 4 1 0.178702 + 1 1 10 1 -0.444954 + Alpha-Beta Doubles Amplitudes + I SymI J SymJ A SymA B SymB Value + 1 1 1 1 2 1 3 1 0.163648 + 1 1 1 1 2 1 5 1 0.480292 + 1 1 1 1 3 1 2 1 0.163648 + 1 1 1 1 5 1 2 1 0.480292 + + ---------------------------------------------- + Excited State 6: Singlet-A 16.2524 eV 76.29 nm f=? + Right Eigenvector + Alpha Singles Amplitudes + I SymI A SymA Value + 1 1 8 1 -0.440546 + 1 1 9 1 -0.233047 + Beta Singles Amplitudes + I SymI A SymA Value + 1 1 8 1 -0.440546 + 1 1 9 1 -0.233047 + Alpha-Beta Doubles Amplitudes + I SymI J SymJ A SymA B SymB Value + 1 1 1 1 2 1 6 1 0.413369 + 1 1 1 1 2 1 7 1 0.270518 + 1 1 1 1 6 1 2 1 0.413369 + 1 1 1 1 7 1 2 1 0.270518 + + ---------------------------------------------- + Excited State 7: Singlet-A 16.2524 eV 76.29 nm f=? + Right Eigenvector + Alpha Singles Amplitudes + I SymI A SymA Value + 1 1 8 1 -0.456083 + 1 1 9 1 0.200947 + Beta Singles Amplitudes + I SymI A SymA Value + 1 1 8 1 -0.456083 + 1 1 9 1 0.200947 + Alpha-Beta Doubles Amplitudes + I SymI J SymJ A SymA B SymB Value + 1 1 1 1 2 1 6 1 0.468612 + 1 1 1 1 2 1 7 1 -0.156387 + 1 1 1 1 6 1 2 1 0.468612 + 1 1 1 1 7 1 2 1 -0.156387 + + ---------------------------------------------- + Excited State 8: Singlet-A 16.2937 eV 76.09 nm f=? + Right Eigenvector + Alpha Singles Amplitudes + I SymI A SymA Value + 1 1 3 1 -0.157794 + 1 1 5 1 -0.482429 + Beta Singles Amplitudes + I SymI A SymA Value + 1 1 3 1 -0.157794 + 1 1 5 1 -0.482429 + Alpha-Beta Doubles Amplitudes + I SymI J SymJ A SymA B SymB Value + 1 1 1 1 2 1 2 1 -0.124387 + 1 1 1 1 2 1 4 1 -0.193831 + 1 1 1 1 2 1 10 1 0.434554 + 1 1 1 1 4 1 2 1 -0.193831 + 1 1 1 1 10 1 2 1 0.434554 + + ---------------------------------------------- + Excited State 9: Singlet-A 16.3682 eV 75.75 nm f=? + Right Eigenvector + Alpha Singles Amplitudes + I SymI A SymA Value + 1 1 6 1 0.102047 + 1 1 7 1 0.490948 + Beta Singles Amplitudes + I SymI A SymA Value + 1 1 6 1 0.102047 + 1 1 7 1 0.490948 + Alpha-Beta Doubles Amplitudes + I SymI J SymJ A SymA B SymB Value + 1 1 1 1 2 1 8 1 -0.143955 + 1 1 1 1 2 1 9 1 -0.468948 + 1 1 1 1 8 1 2 1 -0.143955 + 1 1 1 1 9 1 2 1 -0.468948 + + ---------------------------------------------- + Excited State 10: Singlet-A 16.3682 eV 75.75 nm f=? + Right Eigenvector + Alpha Singles Amplitudes + I SymI A SymA Value + 1 1 6 1 -0.452753 + 1 1 7 1 0.215542 + Beta Singles Amplitudes + I SymI A SymA Value + 1 1 6 1 -0.452753 + 1 1 7 1 0.215542 + Alpha-Beta Doubles Amplitudes + I SymI J SymJ A SymA B SymB Value + 1 1 1 1 2 1 8 1 0.421444 + 1 1 1 1 2 1 9 1 -0.251039 + 1 1 1 1 8 1 2 1 0.421444 + 1 1 1 1 9 1 2 1 -0.251039 + Total Energy, E(EOM-CCSD) = -0.398449477700 + SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=2 NState= 10 LETran= 350. + Discarding MO integrals. + Leave Link 913 at Fri Dec 4 13:29:02 2020, MaxMem= 33554432 cpu: 8.3 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l108.exe) + Variable Step Value + -------- ---- ----------- + 1 70 7.558905 + Leave Link 108 at Fri Dec 4 13:29:02 2020, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe) + --------------------------------------------------------------------------------------------------- + Z-MATRIX (ANGSTROMS AND DEGREES) + CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J + --------------------------------------------------------------------------------------------------- + 1 1 H + 2 2 H 1 4.000000( 1) + --------------------------------------------------------------------------------------------------- + Z-Matrix orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 0.000000 0.000000 4.000000 + --------------------------------------------------------------------- + Symmetry turned off by external request. + Stoichiometry H2 + Framework group D*H[C*(H.H)] + Deg. of freedom 1 + Full point group D*H NOp 8 + Rotational constants (GHZ): 0.0000000 62.6818875 62.6818875 + Leave Link 202 at Fri Dec 4 13:29:03 2020, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) + Standard basis: CC-pVQZ (6D, 10F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + 70 basis functions, 74 primitive gaussians, 70 cartesian basis functions + 1 alpha electrons 1 beta electrons + nuclear repulsion energy 0.1322943021 Hartrees. + IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 + IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 + NAtoms= 2 NActive= 2 NUniq= 2 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 1 integral format. + Two-electron integral symmetry is turned off. + Leave Link 301 at Fri Dec 4 13:29:03 2020, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + NBasis= 70 RedAO= T EigKep= 1.80D-03 NBF= 70 + NBsUse= 70 1.00D-06 EigRej= -1.00D+00 NBFU= 70 + Leave Link 302 at Fri Dec 4 13:29:04 2020, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l308.exe) + Leave Link 308 at Fri Dec 4 13:29:04 2020, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Fri Dec 4 13:29:04 2020, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) + Initial guess from the checkpoint file: "./Gau-33080.chk" + B after Tr= 0.000000 0.000000 0.047243 + Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. + Guess basis will be translated and rotated to current coordinates. + JPrj=2 DoOrth=T DoCkMO=T. + Generating alternative initial guess. + ExpMin= 8.99D-02 ExpMax= 8.26D+01 ExpMxC= 8.26D+01 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 + Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + DSYEVD-2 returned Info= 141 IAlg= 4 N= 70 NDim= 70 NE2= 479198 trying DSYEV. + Harris En=-0.932049619768625 + Leave Link 401 at Fri Dec 4 13:29:05 2020, MaxMem= 33554432 cpu: 0.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe) + Closed shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + Two-electron integral symmetry not used. + Keep R1 ints in memory in canonical form, NReq=5071027. + IVT= 34094 IEndB= 34094 NGot= 33554432 MDV= 30431484 + LenX= 30431484 LenY= 30426143 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 2485 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + + Cycle 1 Pass 1 IDiag 1: + E=-0.790722025845787 + DIIS: error= 9.28D-05 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin=-0.790722025845787 IErMin= 1 ErrMin= 9.28D-05 + ErrMax= 9.28D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.39D-07 BMatP= 1.39D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.100D+01 + Coeff: 0.100D+01 + Gap= 1.170 Goal= None Shift= 0.000 + RMSDP=2.42D-05 MaxDP=3.11D-04 OVMax= 4.73D-04 + + Cycle 2 Pass 1 IDiag 1: + E=-0.790722425755261 Delta-E= -0.000000399909 Rises=F Damp=F + DIIS: error= 1.61D-05 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin=-0.790722425755261 IErMin= 2 ErrMin= 1.61D-05 + ErrMax= 1.61D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.01D-09 BMatP= 1.39D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.206D+00 0.121D+01 + Coeff: -0.206D+00 0.121D+01 + Gap= 0.143 Goal= None Shift= 0.000 + RMSDP=5.42D-06 MaxDP=7.87D-05 DE=-4.00D-07 OVMax= 1.15D-04 + + Cycle 3 Pass 1 IDiag 1: + E=-0.790722442399690 Delta-E= -0.000000016644 Rises=F Damp=F + DIIS: error= 1.05D-06 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin=-0.790722442399690 IErMin= 3 ErrMin= 1.05D-06 + ErrMax= 1.05D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.66D-11 BMatP= 5.01D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.207D-01-0.149D+00 0.113D+01 + Coeff: 0.207D-01-0.149D+00 0.113D+01 + Gap= 0.143 Goal= None Shift= 0.000 + RMSDP=2.58D-07 MaxDP=4.91D-06 DE=-1.66D-08 OVMax= 5.46D-06 + + Cycle 4 Pass 1 IDiag 1: + E=-0.790722442438214 Delta-E= -0.000000000039 Rises=F Damp=F + DIIS: error= 4.33D-08 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin=-0.790722442438214 IErMin= 4 ErrMin= 4.33D-08 + ErrMax= 4.33D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.89D-14 BMatP= 1.66D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.259D-02 0.194D-01-0.165D+00 0.115D+01 + Coeff: -0.259D-02 0.194D-01-0.165D+00 0.115D+01 + Gap= 0.143 Goal= None Shift= 0.000 + RMSDP=1.89D-08 MaxDP=3.75D-07 DE=-3.85D-11 OVMax= 3.40D-07 + + Cycle 5 Pass 1 IDiag 1: + E=-0.790722442438342 Delta-E= 0.000000000000 Rises=F Damp=F + DIIS: error= 1.39D-08 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin=-0.790722442438342 IErMin= 5 ErrMin= 1.39D-08 + ErrMax= 1.39D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.43D-15 BMatP= 3.89D-14 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.159D-03 0.118D-02-0.957D-02-0.114D-01 0.102D+01 + Coeff: -0.159D-03 0.118D-02-0.957D-02-0.114D-01 0.102D+01 + Gap= 0.143 Goal= None Shift= 0.000 + RMSDP=2.66D-09 MaxDP=8.24D-08 DE=-1.28D-13 OVMax= 2.01D-07 + + SCF Done: E(RHF) = -0.790722442438 A.U. after 5 cycles + NFock= 5 Conv=0.27D-08 -V/T= 2.1417 + KE= 6.925773790011D-01 PE=-1.937959665492D+00 EE= 3.223655419050D-01 + Leave Link 502 at Fri Dec 4 13:29:06 2020, MaxMem= 33554432 cpu: 0.3 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) + Range of M.O.s used for correlation: 1 70 + NBasis= 70 NAE= 1 NBE= 1 NFC= 0 NFV= 0 + NROrb= 70 NOA= 1 NOB= 1 NVA= 69 NVB= 69 + + **** Warning!!: The largest alpha MO coefficient is 0.12346141D+02 + + Leave Link 801 at Fri Dec 4 13:29:06 2020, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l914.exe) + RHF ground state + Change in basis so generating new CIS guesses. + MDV= 33554432 DFT=F DoStab=F Mixed=F DoRPA=F DoScal=F NonHer=F + Keep R1, R2, and R3 ints in memory in canonical form, NReq=11207707. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 2485 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Making orbital integer symmetry assigments: + 40 initial guesses have been made. + Convergence on wavefunction: 0.001000000000000 + Davidson Disk Diagonalization: ConvIn= 1.00D-03 SkipCon=T Conv= 1.00D-03. + Max sub-space: 200 roots to seek: 40 dimension of matrix: 138 + Iteration 1 Dimension 40 NMult 0 NNew 40 + CISAX will form 40 AO SS matrices at one time. + NMat= 40 NSing= 40 JSym2X= 0. + New state 5 was old state 7 + New state 6 was old state 8 + New state 7 was old state 6 + New state 8 was old state 5 + Excitation Energies [eV] at current iteration: + Root 1 : 5.158688703121229 + Root 2 : 10.372463407994320 + Root 3 : 11.979533857708560 + Root 4 : 15.764775751120670 + Root 5 : 15.895708002691670 + Root 6 : 15.895708012255770 + Root 7 : 15.910044863347960 + Root 8 : 15.910044914033960 + Root 9 : 16.423685611679460 + Root 10 : 32.934597604359780 + Root 11 : 33.177782362046280 + Root 12 : 50.047614057635450 + Root 13 : 50.535144531339040 + Root 14 : 50.535144540521620 + Root 15 : 50.635544337669390 + Root 16 : 50.635544355255260 + Root 17 : 51.460889277024190 + Root 18 : 56.218206589728420 + Root 19 : 56.218207372070210 + Root 20 : 56.224015932478550 + Root 21 : 56.224016652768050 + Root 22 : 56.238429859461910 + Root 23 : 56.240908875662480 + Root 24 : 56.240908875662900 + Root 25 : 56.242242076248610 + Root 26 : 56.242242076248790 + Root 27 : 56.251317134595750 + Root 28 : 82.860477871863840 + Root 29 : 82.958787270059930 + Root 30 : 118.994327001677500 + Root 31 : 119.529614538826200 + Root 32 : 119.529614542003600 + Root 33 : 119.634965781319500 + Root 34 : 119.634965781501100 + Root 35 : 120.516147188406200 + Root 36 : 162.418134254691500 + Root 37 : 162.418295352498900 + Root 38 : 162.419093161625800 + Root 39 : 162.419200317775100 + Root 40 : 162.419279180239100 + Iteration 2 Dimension 61 NMult 40 NNew 21 + CISAX will form 21 AO SS matrices at one time. + NMat= 21 NSing= 21 JSym2X= 0. + Root 1 has converged. + Root 2 has converged. + Root 3 has converged. + Root 4 has converged. + New state 5 was old state 6 + Root 5 not converged, maximum delta is 0.094939175283191 + New state 6 was old state 5 + Root 6 not converged, maximum delta is 0.094939175348406 + Root 7 not converged, maximum delta is 0.376004727137307 + Root 8 not converged, maximum delta is 0.376004726818652 + Root 9 has converged. + Root 10 has converged. + Excitation Energies [eV] at current iteration: + Root 1 : 5.158657446790931 Change is -0.000031256330298 + Root 2 : 10.372420414525440 Change is -0.000042993468875 + Root 3 : 11.979474758353780 Change is -0.000059099354779 + Root 4 : 15.764769392483780 Change is -0.000006358636897 + Root 5 : 15.895700677430280 Change is -0.000007334825498 + Root 6 : 15.895700677430340 Change is -0.000007325261327 + Root 7 : 15.910038691825210 Change is -0.000006171522754 + Root 8 : 15.910038691825240 Change is -0.000006222208719 + Root 9 : 16.423672756524200 Change is -0.000012855155267 + Root 10 : 32.934474184564690 Change is -0.000123419795101 + Root 11 : 33.177655762029380 Change is -0.000126600016895 + Root 12 : 50.047548137220110 Change is -0.000065920415336 + Root 13 : 50.535078844604730 Change is -0.000065695916900 + Root 14 : 50.535078844604880 Change is -0.000065686734156 + Root 15 : 50.635478999866800 Change is -0.000065355388462 + Root 16 : 50.635478999867970 Change is -0.000065337801427 + Root 17 : 51.460822771740240 Change is -0.000066505283949 + Root 18 : 56.218066105690640 Change is -0.000140484037780 + Root 19 : 56.218066105690690 Change is -0.000141266379523 + Root 20 : 56.223878294222000 Change is -0.000137638256543 + Root 21 : 56.223878294222120 Change is -0.000138358545921 + Root 22 : 56.238293823938460 Change is -0.000136035523448 + Root 23 : 56.240767281628990 Change is -0.000141594033493 + Root 24 : 56.240767281629370 Change is -0.000141594033517 + Root 25 : 56.242101056094530 Change is -0.000141020154073 + Root 26 : 56.242101056095050 Change is -0.000141020153734 + Root 27 : 56.251176288774980 Change is -0.000140845820771 + Root 28 : 82.859787141522520 Change is -0.000690730341313 + Root 29 : 82.958094690403880 Change is -0.000692579656043 + Root 30 : 118.993877092474100 Change is -0.000449909203452 + Root 31 : 119.529160358331300 Change is -0.000454183672245 + Root 32 : 119.529160358331800 Change is -0.000454180494442 + Root 33 : 119.634509353206800 Change is -0.000456428112688 + Root 34 : 119.634509353208100 Change is -0.000456428292913 + Root 35 : 120.515692542615400 Change is -0.000454645790825 + Root 36 : 162.418134092124900 Change is -0.000000162566655 + Root 37 : 162.418295141385200 Change is -0.000000211113687 + Root 38 : 162.419092986287100 Change is -0.000000175338678 + Root 39 : 162.419092986287400 Change is -0.000107331487723 + Root 40 : 162.419279031333900 Change is -0.000000148905205 + Convergence achieved on expansion vectors. + *********************************************************************** + Excited states from singles matrix: + *********************************************************************** + + 1PDM for each excited state written to RWF 633 + Ground to excited state transition densities written to RWF 633 + Ground to excited state transition electric dipole moments (Au): + state X Y Z Dip. S. Osc. + 1 0.0000 0.0000 5.2468 27.5291 3.4793 + 2 0.0000 0.0000 0.0000 0.0000 0.0000 + 3 0.0000 0.0000 -0.5804 0.3369 0.0989 + 4 0.0000 0.0000 0.0000 0.0000 0.0000 + 5 0.0000 0.0000 0.0000 0.0000 0.0000 + 6 0.0000 0.0000 0.0000 0.0000 0.0000 + 7 1.1841 0.9173 0.0000 2.2435 0.8745 + 8 -0.9173 1.1841 0.0000 2.2435 0.8745 + 9 0.0000 0.0000 1.3660 1.8659 0.7508 + 10 0.0000 0.0000 0.0000 0.0000 0.0000 + Ground to excited state transition velocity dipole moments (Au): + state X Y Z Dip. S. Osc. + 1 0.0000 0.0000 -0.0571 0.0033 0.0115 + 2 0.0000 0.0000 0.0000 0.0000 0.0000 + 3 0.0000 0.0000 -0.1554 0.0241 0.0366 + 4 0.0000 0.0000 0.0000 0.0000 0.0000 + 5 0.0000 0.0000 0.0000 0.0000 0.0000 + 6 0.0000 0.0000 0.0000 0.0000 0.0000 + 7 -0.4570 -0.3541 0.0000 0.3342 0.3811 + 8 0.3541 -0.4570 0.0000 0.3342 0.3811 + 9 0.0000 0.0000 -0.5259 0.2766 0.3055 + 10 0.0000 0.0000 0.0000 0.0000 0.0000 + Ground to excited state transition magnetic dipole moments (Au): + state X Y Z + 1 0.0000 0.0000 0.0000 + 2 0.0000 0.0000 0.0000 + 3 0.0000 0.0000 0.0000 + 4 0.0000 0.0000 0.0000 + 5 -0.6568 -2.0249 0.0000 + 6 2.0249 -0.6568 0.0000 + 7 1.3382 -1.7273 0.0000 + 8 1.7273 1.3382 0.0000 + 9 0.0000 0.0000 0.0000 + 10 0.0000 0.0000 0.0000 + Ground to excited state transition velocity quadrupole moments (Au): + state XX YY ZZ XY XZ YZ + 1 0.0000 0.0000 -0.4314 0.0000 0.0000 0.0000 + 2 -0.7141 -0.7141 0.0951 0.0000 0.0000 0.0000 + 3 0.0000 0.0000 -1.1745 0.0000 0.0000 0.0000 + 4 0.1650 0.1650 4.3399 0.0000 0.0000 0.0000 + 5 0.0000 0.0000 0.0000 0.0000 -2.0946 0.6794 + 6 0.0000 0.0000 0.0000 0.0000 -0.6794 -2.0946 + 7 0.0000 0.0000 0.0000 0.0000 -1.7273 -1.3382 + 8 0.0000 0.0000 0.0000 0.0000 1.3382 -1.7273 + 9 0.0000 0.0000 -3.9756 0.0000 0.0000 0.0000 + 10 0.1429 0.1429 -0.0458 0.0000 0.0000 0.0000 + <0|del|b> * + <0|del|b> * + Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss) + state XX YY ZZ R(velocity) E-M Angle + 1 0.0000 0.0000 0.0000 0.0000 90.00 + 2 0.0000 0.0000 0.0000 0.0000 90.00 + 3 0.0000 0.0000 0.0000 0.0000 90.00 + 4 0.0000 0.0000 0.0000 0.0000 90.00 + 5 0.0001 -0.0001 0.0000 0.0000 90.00 + 6 -0.0001 0.0001 0.0000 0.0000 90.00 + 7 0.0000 0.0000 0.0000 0.0000 90.00 + 8 0.0000 0.0000 0.0000 0.0000 90.00 + 9 0.0000 0.0000 0.0000 0.0000 90.00 + 10 0.0000 0.0000 0.0000 0.0000 90.00 + 1/2[<0|r|b>* + (<0|rxdel|b>*)*] + Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss) + state XX YY ZZ R(length) + 1 0.0000 0.0000 0.0000 0.0000 + 2 0.0000 0.0000 0.0000 0.0000 + 3 0.0000 0.0000 0.0000 0.0000 + 4 0.0000 0.0000 0.0000 0.0000 + 5 0.0047 -0.0047 0.0000 0.0000 + 6 -0.0047 0.0047 0.0000 0.0000 + 7 -1120.4945 1120.4948 0.0000 0.0001 + 8 1120.4948 -1120.4945 0.0000 0.0001 + 9 0.0000 0.0000 0.0000 0.0000 + 10 0.0000 0.0000 0.0000 0.0000 + 1/2[<0|del|b>* + (<0|r|b>*)*] (Au) + state X Y Z Dip. S. Osc.(frdel) + 1 0.0000 0.0000 -0.2994 0.2994 0.1996 + 2 0.0000 0.0000 0.0000 0.0000 0.0000 + 3 0.0000 0.0000 0.0902 -0.0902 -0.0601 + 4 0.0000 0.0000 0.0000 0.0000 0.0000 + 5 0.0000 0.0000 0.0000 0.0000 0.0000 + 6 0.0000 0.0000 0.0000 0.0000 0.0000 + 7 -0.5411 -0.3248 0.0000 0.8659 0.5773 + 8 -0.3248 -0.5411 0.0000 0.8659 0.5773 + 9 0.0000 0.0000 -0.7184 0.7184 0.4790 + 10 0.0000 0.0000 0.0000 0.0000 0.0000 + + Excitation energies and oscillator strengths: + + Excited state symmetry could not be determined. + Excited State 1: Singlet-?Sym 5.1587 eV 240.34 nm f=3.4793 =0.000 + 1 -> 2 0.68945 + 1 -> 4 0.14994 + + Excited state symmetry could not be determined. + Excited State 2: Singlet-?Sym 10.3724 eV 119.53 nm f=0.0000 =0.000 + 1 -> 3 0.70667 + + Excited state symmetry could not be determined. + Excited State 3: Singlet-?Sym 11.9795 eV 103.50 nm f=0.0989 =0.000 + 1 -> 2 -0.14814 + 1 -> 4 0.69053 + + Excited state symmetry could not be determined. + Excited State 4: Singlet-?Sym 15.7648 eV 78.65 nm f=0.0000 =0.000 + 1 -> 5 0.70665 + + Excited state symmetry could not be determined. + Excited State 5: Singlet-?Sym 15.8957 eV 78.00 nm f=0.0000 =0.000 + 1 -> 8 0.69689 + 1 -> 9 0.11961 + + Excited state symmetry could not be determined. + Excited State 6: Singlet-?Sym 15.8957 eV 78.00 nm f=0.0000 =0.000 + 1 -> 8 -0.11961 + 1 -> 9 0.69689 + + Excited state symmetry could not be determined. + Excited State 7: Singlet-?Sym 15.9100 eV 77.93 nm f=0.8745 =0.000 + 1 -> 6 0.25658 + 1 -> 7 0.65889 + + Excited state symmetry could not be determined. + Excited State 8: Singlet-?Sym 15.9100 eV 77.93 nm f=0.8745 =0.000 + 1 -> 6 0.65889 + 1 -> 7 -0.25658 + + Excited state symmetry could not be determined. + Excited State 9: Singlet-?Sym 16.4237 eV 75.49 nm f=0.7508 =0.000 + 1 -> 10 0.70518 + + Excited state symmetry could not be determined. + Excited State 10: Singlet-?Sym 32.9345 eV 37.65 nm f=0.0000 =0.000 + 1 -> 11 0.70705 + This state for optimization and/or second-order correction. + Total Energy, E(CIS) = 0.419597266159 + Copying the excited state density for this state as the 1-particle RhoCI density. + SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 10 LETran= 190. + Leave Link 914 at Fri Dec 4 13:29:12 2020, MaxMem= 33554432 cpu: 0.7 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) + Windowed orbitals will be sorted by symmetry type. + Range of M.O.s used for correlation: 1 70 + NBasis= 70 NAE= 1 NBE= 1 NFC= 0 NFV= 0 + NROrb= 70 NOA= 1 NOB= 1 NVA= 69 NVB= 69 + + **** Warning!!: The largest alpha MO coefficient is 0.12346141D+02 + + Leave Link 801 at Fri Dec 4 13:29:12 2020, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe) + Closed-shell transformation, MDV= 33554432 ITran=4 ISComp=1. + Semi-Direct transformation. + ModeAB= 4 MOrb= 1 LenV= 33277625 + LASXX= 166635 LTotXX= 166635 LenRXX= 340516 + LTotAB= 173881 MaxLAS= 155890 LenRXY= 0 + NonZer= 507151 LenScr= 1441792 LnRSAI= 155890 + LnScr1= 720896 LExtra= 0 Total= 2659094 + MaxDsk= -1 SrtSym= T ITran= 4 + DoSDTr: NPSUse= 1 + JobTyp=0 Pass 1: I= 1 to 1. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Complete sort for second half transformation. + Second half transformation complete. + Spin components of T(2) and E(2): + alpha-alpha T2 = 0.0000000000D+00 E2= 0.0000000000D+00 + alpha-beta T2 = 0.4784790818D+00 E2= -0.1579456498D+00 + beta-beta T2 = 0.0000000000D+00 E2= 0.0000000000D+00 + ANorm= 0.1215927252D+01 + E2 = -0.1579456498D+00 EUMP2 = -0.94866809225852D+00 + Leave Link 804 at Fri Dec 4 13:29:13 2020, MaxMem= 33554432 cpu: 0.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe) + CIDS: MDV= 33554432. + IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0 + Using DD3R+UMP44R for 1st iteration, S=T. + Using DD4RQ for 2nd and later iterations. + Keep R2 and R3 ints in memory in canonical form, NReq=8119048. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 2485 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Coupled Cluster theory with single and double substitutions + =========================================================== + Iterations= 50 Convergence= 0.100D-07 + Iteration Nr. 1 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + MP4(R+Q)= 0.75573690D-01 + Maximum subspace dimension= 5 + Norm of the A-vectors is 2.4099905D-01 conv= 1.00D-06. + RLE energy= -0.1885191842 + E3= -0.10214236D+00 EUMP3= -0.10508104519D+01 + E4(DQ)= -0.28348540D-01 UMP4(DQ)= -0.10791589924D+01 + E4(SDQ)= -0.49532622D-01 UMP4(SDQ)= -0.11003430736D+01 + VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: + DE(Corr)= -0.18356772 E(Corr)= -0.97429016302 + NORM(A)= 0.13792172D+01 + Iteration Nr. 2 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Norm of the A-vectors is 1.2975848D-01 conv= 1.00D-06. + RLE energy= -0.2311827221 + DE(Corr)= -0.21938945 E(CORR)= -1.0101118946 Delta=-3.58D-02 + NORM(A)= 0.15218275D+01 + Iteration Nr. 3 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Norm of the A-vectors is 1.6810331D-01 conv= 1.00D-06. + RLE energy= -0.1859007277 + DE(Corr)= -0.19854091 E(CORR)= -0.98926334868 Delta= 2.08D-02 + NORM(A)= 0.13467271D+01 + Iteration Nr. 4 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Norm of the A-vectors is 1.4563887D-01 conv= 1.00D-06. + RLE energy= -0.2149750608 + DE(Corr)= -0.21461573 E(CORR)= -1.0053381688 Delta=-1.61D-02 + NORM(A)= 0.14567345D+01 + Iteration Nr. 5 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Norm of the A-vectors is 3.9382859D-02 conv= 1.00D-06. + RLE energy= -0.2080603760 + DE(Corr)= -0.20745590 E(CORR)= -0.99817833828 Delta= 7.16D-03 + NORM(A)= 0.14291182D+01 + Iteration Nr. 6 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Norm of the A-vectors is 7.8606515D-03 conv= 1.00D-06. + RLE energy= -0.2092389599 + DE(Corr)= -0.20955154 E(CORR)= -1.0002739855 Delta=-2.10D-03 + NORM(A)= 0.14338033D+01 + Iteration Nr. 7 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Norm of the A-vectors is 4.9877528D-05 conv= 1.00D-06. + RLE energy= -0.2092236001 + DE(Corr)= -0.20923234 E(CORR)= -0.99995477842 Delta= 3.19D-04 + NORM(A)= 0.14337490D+01 + Iteration Nr. 8 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Norm of the A-vectors is 1.0192490D-04 conv= 1.00D-06. + RLE energy= -0.2092348135 + DE(Corr)= -0.20924122 E(CORR)= -0.99996366657 Delta=-8.89D-06 + NORM(A)= 0.14337915D+01 + Iteration Nr. 9 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Norm of the A-vectors is 3.0937211D-05 conv= 1.00D-06. + RLE energy= -0.2092382340 + DE(Corr)= -0.20923714 E(CORR)= -0.99995958296 Delta= 4.08D-06 + NORM(A)= 0.14338047D+01 + Iteration Nr. 10 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Norm of the A-vectors is 1.1901913D-05 conv= 1.00D-06. + RLE energy= -0.2092361180 + DE(Corr)= -0.20923594 E(CORR)= -0.99995838044 Delta= 1.20D-06 + NORM(A)= 0.14337968D+01 + Iteration Nr. 11 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Norm of the A-vectors is 3.2027875D-06 conv= 1.00D-06. + RLE energy= -0.2092365603 + DE(Corr)= -0.20923674 E(CORR)= -0.99995917824 Delta=-7.98D-07 + NORM(A)= 0.14337985D+01 + Iteration Nr. 12 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Norm of the A-vectors is 2.2215492D-07 conv= 1.00D-06. + RLE energy= -0.2092365856 + DE(Corr)= -0.20923660 E(CORR)= -0.99995904739 Delta= 1.31D-07 + NORM(A)= 0.14337986D+01 + Iteration Nr. 13 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Norm of the A-vectors is 2.5035295D-08 conv= 1.00D-06. + RLE energy= -0.2092365838 + DE(Corr)= -0.20923659 E(CORR)= -0.99995903024 Delta= 1.72D-08 + NORM(A)= 0.14337986D+01 + Iteration Nr. 14 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Norm of the A-vectors is 3.0458138D-08 conv= 1.00D-06. + RLE energy= -0.2092365875 + DE(Corr)= -0.20923659 E(CORR)= -0.99995903244 Delta=-2.20D-09 + NORM(A)= 0.14337986D+01 + CI/CC converged in 14 iterations to DelEn=-2.20D-09 Conv= 1.00D-08 ErrA1= 3.05D-08 Conv= 1.00D-06 + Dominant configurations: + *********************** + Spin Case I J A B Value + AA 1 3 0.170993D+00 + ABAB 1 1 2 2 -0.972336D+00 + ABAB 1 1 2 4 0.147460D+00 + ABAB 1 1 4 2 0.147460D+00 + Largest amplitude= 9.72D-01 + + Z-AMPLITUDE ITERATIONS + + + ====================================== + + EOM-CCSD + + ====================================== + + Processing Closed Shell Singlets + + ***************************************************** + Starting Irrep 1 + Dimension of the space: + Singles AA= 69, Singles BB= 69, Doubles AA= 0, + Doubles AB= 4761, Doubles BB= 0, Total= 4830 + EnOnly = T DoTwo = F, DoSame = F, DoRgt = T, DoLft = F, DoTrip = F, + MSek = 10, InMSek = 10, MConv = 10, MaxMI = 200, Conv = 1.00D-05 + + Right Eigenvector. + + Vector Nr. 1 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 2 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 3 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 4 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 5 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 6 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 7 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 8 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 9 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 10 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 10, NOld= 0, NNew= 10 + Right eigenvalues (eV) at iteration 1 + Root 1 = 10.926714225353 + Root 2 = 15.648301448008 + Root 3 = 17.884070836740 + Root 4 = 21.240465239740 + Root 5 = 21.397414097321 + Root 6 = 21.397414097321 + Root 7 = 21.402769373088 + Root 8 = 21.402769373088 + Root 9 = 21.978481189877 + Root 10 = 38.668069773385 + Right complex eigenvalues found among the MSek states: 2 + Norms of the Right Residuals + Root I= 1 Norm= 3.79D-01 Max= 6.36D-02 + Root I= 2 Norm= 4.65D-01 Max= 1.86D-01 + Root I= 3 Norm= 5.07D-01 Max= 1.43D-01 + Root I= 4 Norm= 3.75D-01 Max= 1.71D-01 + Root I= 5 Norm= 4.03D-01 Max= 1.48D-01 + Root I= 6 Norm= 4.03D-01 Max= 1.92D-01 + Root I= 7 Norm= 3.98D-01 Max= 1.97D-01 + Root I= 8 Norm= 3.98D-01 Max= 1.77D-01 + Root I= 9 Norm= 4.06D-01 Max= 1.70D-01 + Root I= 10 Norm= 6.00D-01 Max= 2.16D-01 + Root I= 11 Norm= 9.15D-01 Max= 6.08D-01 + Root I= 12 Norm= 9.15D-01 Max= 7.82D-01 + New vectors created: 12 + + Right Eigenvector. + + Vector Nr. 11 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 12 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 13 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 14 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 15 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 16 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 17 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 18 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 19 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 20 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 21 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 22 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 22, NOld= 10, NNew= 12 + Right eigenvalues (eV) at iteration 2 + Root 1 = 9.732323522135 + Root 2 = 12.965644621554 + Root 3 = 13.078520941328 + Root 4 = 14.636300178361 + Root 5 = 16.344269985489 + Root 6 = 16.495500083365 + Root 7 = 16.495500083365 + Root 8 = 16.586359085058 + Root 9 = 16.586359085058 + Root 10 = 20.353637131251 + Right complex eigenvalues found among the MSek states: 2 + Norms of the Right Residuals + Root I= 1 Norm= 1.13D-01 Max= 3.87D-02 + Root I= 2 Norm= 1.15D-01 Max= 5.26D-02 + Root I= 3 Norm= 1.78D-01 Max= 5.71D-02 + Root I= 4 Norm= 5.61D-01 Max= 2.04D-01 + Root I= 5 Norm= 1.45D-01 Max= 4.57D-02 + Root I= 6 Norm= 1.52D-01 Max= 5.08D-02 + Root I= 7 Norm= 1.52D-01 Max= 4.02D-02 + Root I= 8 Norm= 1.05D-01 Max= 4.38D-02 + Root I= 9 Norm= 1.05D-01 Max= 4.46D-02 + Root I= 10 Norm= 3.16D-01 Max= 1.46D-01 + Root I= 11 Norm= 6.44D-01 Max= 3.77D-01 + Root I= 12 Norm= 6.44D-01 Max= 3.63D-01 + New vectors created: 12 + + Right Eigenvector. + + Vector Nr. 23 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 24 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 25 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 26 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 27 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 28 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 29 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 30 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 31 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 32 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 33 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 34 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 34, NOld= 22, NNew= 12 + Right eigenvalues (eV) at iteration 3 + Root 1 = 9.638192732450 + Root 2 = 11.870360087450 + Root 3 = 12.796666064682 + Root 4 = 12.810549371588 + Root 5 = 16.119735057037 + Root 6 = 16.284099845330 + Root 7 = 16.284099845331 + Root 8 = 16.394993333639 + Root 9 = 16.394993333639 + Root 10 = 16.485772450923 + Right complex eigenvalues found among the MSek states: 2 + Norms of the Right Residuals + Root I= 1 Norm= 1.74D-02 Max= 4.46D-03 + Root I= 2 Norm= 5.94D-01 Max= 1.29D-01 + Root I= 3 Norm= 1.37D-01 Max= 2.58D-02 + Root I= 4 Norm= 1.99D-02 Max= 5.26D-03 + Root I= 5 Norm= 3.38D-02 Max= 7.33D-03 + Root I= 6 Norm= 3.47D-02 Max= 6.65D-03 + Root I= 7 Norm= 3.49D-02 Max= 5.84D-03 + Root I= 8 Norm= 1.99D-02 Max= 5.22D-03 + Root I= 9 Norm= 1.99D-02 Max= 4.39D-03 + Root I= 10 Norm= 1.19D-01 Max= 2.41D-02 + Root I= 11 Norm= 6.32D-01 Max= 3.44D-01 + Root I= 12 Norm= 6.32D-01 Max= 3.58D-01 + New vectors created: 12 + + Right Eigenvector. + + Vector Nr. 35 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 36 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 37 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 38 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 39 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 40 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 41 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 42 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 43 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 44 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 45 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 46 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 46, NOld= 34, NNew= 12 + Right eigenvalues (eV) at iteration 4 + Root 1 = 9.641296247724 + Root 2 = 9.776480853745 + Root 3 = 12.801320786964 + Root 4 = 12.804008724275 + Root 5 = 16.098638682266 + Root 6 = 16.265023604176 + Root 7 = 16.265023604176 + Root 8 = 16.303910079490 + Root 9 = 16.367777970944 + Root 10 = 16.367777970944 + Norms of the Right Residuals + Root I= 1 Norm= 2.47D-03 Max= 5.88D-04 + Root I= 2 Norm= 1.82D-01 Max= 3.24D-02 + Root I= 3 Norm= 2.70D-03 Max= 6.72D-04 + Root I= 4 Norm= 8.92D-03 Max= 2.11D-03 + Root I= 5 Norm= 9.38D-03 Max= 2.16D-03 + Root I= 6 Norm= 9.73D-03 Max= 1.99D-03 + Root I= 7 Norm= 9.77D-03 Max= 2.23D-03 + Root I= 8 Norm= 2.86D-02 Max= 4.39D-03 + Root I= 9 Norm= 4.76D-03 Max= 9.86D-04 + Root I= 10 Norm= 4.76D-03 Max= 1.01D-03 + New vectors created: 10 + + Right Eigenvector. + + Vector Nr. 47 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 48 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 49 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 50 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 51 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 52 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 53 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 54 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 55 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 56 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 56, NOld= 46, NNew= 10 + Right eigenvalues (eV) at iteration 5 + Root 1 = 9.637888416620 + Root 2 = 9.641432904665 + Root 3 = 12.799670205296 + Root 4 = 12.799785434964 + Root 5 = 16.091532635421 + Root 6 = 16.254419439785 + Root 7 = 16.254419439785 + Root 8 = 16.300241602124 + Root 9 = 16.366059447023 + Root 10 = 16.366059447023 + Right complex eigenvalues found among the MSek states: 2 + Norms of the Right Residuals + Root I= 1 Norm= 2.71D-02 Max= 6.54D-03 + Root I= 2 Norm= 4.95D-04 Max= 8.33D-05 + Root I= 3 Norm= 6.04D-04 Max= 1.04D-04 + Root I= 4 Norm= 1.14D-03 Max= 2.87D-04 + Root I= 5 Norm= 1.26D-03 Max= 2.79D-04 + Root I= 6 Norm= 1.79D-03 Max= 4.64D-04 + Root I= 7 Norm= 1.79D-03 Max= 4.80D-04 + Root I= 8 Norm= 4.34D-03 Max= 8.89D-04 + Root I= 9 Norm= 8.70D-04 Max= 1.40D-04 + Root I= 10 Norm= 8.70D-04 Max= 1.72D-04 + Root I= 11 Norm= 6.76D-01 Max= 3.79D-01 + Root I= 12 Norm= 6.76D-01 Max= 3.91D-01 + New vectors created: 12 + + Right Eigenvector. + + Vector Nr. 57 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 58 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 59 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 60 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 61 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 62 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 63 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 64 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 65 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 66 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 67 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 68 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 68, NOld= 56, NNew= 12 + Right eigenvalues (eV) at iteration 6 + Root 1 = 9.641497788613 + Root 2 = 9.643409212006 + Root 3 = 12.799629583116 + Root 4 = 12.799688311940 + Root 5 = 16.091368652826 + Root 6 = 16.254268937595 + Root 7 = 16.254268937595 + Root 8 = 16.298489124237 + Root 9 = 16.365941510736 + Root 10 = 16.365941510736 + Right complex eigenvalues found among the MSek states: 2 + Norms of the Right Residuals + Root I= 1 Norm= 4.28D-05 Max= 8.79D-06 + Root I= 2 Norm= 3.63D-03 Max= 8.43D-04 + Root I= 3 Norm= 1.75D-04 Max= 4.51D-05 + Root I= 4 Norm= 6.18D-05 Max= 1.14D-05 + Root I= 5 Norm= 3.08D-04 Max= 1.94D-04 + Root I= 6 Norm= 2.41D-04 Max= 4.32D-05 + Root I= 7 Norm= 2.51D-04 Max= 5.65D-05 + Root I= 8 Norm= 6.39D-04 Max= 1.46D-04 + Root I= 9 Norm= 7.92D-05 Max= 1.30D-05 + Root I= 10 Norm= 7.92D-05 Max= 1.65D-05 + Root I= 11 Norm= 7.11D-01 Max= 4.04D-01 + Root I= 12 Norm= 7.11D-01 Max= 4.09D-01 + New vectors created: 12 + + Right Eigenvector. + + Vector Nr. 69 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 70 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 71 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 72 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 73 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 74 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 75 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 76 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 77 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 78 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 79 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 80 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 80, NOld= 68, NNew= 12 + Right eigenvalues (eV) at iteration 7 + Root 1 = 9.641498939265 + Root 2 = 9.643746276929 + Root 3 = 12.799601971275 + Root 4 = 12.799685496468 + Root 5 = 16.091381355337 + Root 6 = 16.254266471965 + Root 7 = 16.254266472025 + Root 8 = 16.298510582848 + Root 9 = 16.365934951896 + Root 10 = 16.365934951896 + Norms of the Right Residuals + Root I= 1 Norm= 4.33D-06 Max= 9.83D-07 + Root I= 2 Norm= 4.31D-04 Max= 7.58D-05 + Root I= 3 Norm= 2.40D-05 Max= 5.83D-06 + Root I= 4 Norm= 5.85D-06 Max= 1.34D-06 + Root I= 5 Norm= 1.34D-04 Max= 6.85D-05 + Root I= 6 Norm= 4.42D-05 Max= 7.53D-06 + Root I= 7 Norm= 4.43D-05 Max= 6.49D-06 + Root I= 8 Norm= 1.39D-04 Max= 2.35D-05 + Root I= 9 Norm= 5.90D-06 Max= 1.35D-06 + Root I= 10 Norm= 5.91D-06 Max= 1.39D-06 + New vectors created: 10 + + Right Eigenvector. + + Vector Nr. 81 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 82 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 83 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 84 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 85 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 86 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 87 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 88 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 89 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 90 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 90, NOld= 80, NNew= 10 + Right eigenvalues (eV) at iteration 8 + Root 1 = 9.641498512729 + Root 2 = 9.643748143792 + Root 3 = 12.799603907514 + Root 4 = 12.799685375900 + Root 5 = 16.091403850944 + Root 6 = 16.254261807521 + Root 7 = 16.254261808207 + Root 8 = 16.298495476796 + Root 9 = 16.365936184893 + Root 10 = 16.365936184893 + Norms of the Right Residuals + Root I= 1 Norm= 6.26D-07 Max= 1.52D-07 + Root I= 2 Norm= 3.76D-05 Max= 5.27D-06 + Root I= 3 Norm= 2.57D-06 Max= 4.00D-07 + Root I= 4 Norm= 8.75D-07 Max= 2.07D-07 + Root I= 5 Norm= 2.25D-05 Max= 3.88D-06 + Root I= 6 Norm= 5.36D-06 Max= 9.29D-07 + Root I= 7 Norm= 5.36D-06 Max= 9.23D-07 + Root I= 8 Norm= 2.40D-05 Max= 3.85D-06 + Root I= 9 Norm= 8.93D-07 Max= 1.86D-07 + Root I= 10 Norm= 1.03D-06 Max= 2.19D-07 + New vectors created: 7 + + Right Eigenvector. + + Vector Nr. 91 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 92 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 93 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 94 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 95 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 96 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 97 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 97, NOld= 90, NNew= 7 + Right eigenvalues (eV) at iteration 9 + Root 1 = 9.641498505728 + Root 2 = 9.643748653681 + Root 3 = 12.799604388900 + Root 4 = 12.799685381836 + Root 5 = 16.091406114384 + Root 6 = 16.254261408591 + Root 7 = 16.254261408591 + Root 8 = 16.298493124653 + Root 9 = 16.365935964917 + Root 10 = 16.365935964917 + Norms of the Right Residuals + Root I= 1 Norm= 5.58D-07 Max= 1.24D-07 + Root I= 2 Norm= 5.97D-06 Max= 9.49D-07 + Root I= 3 Norm= 1.39D-06 Max= 3.49D-07 + Root I= 4 Norm= 7.84D-07 Max= 1.65D-07 + Root I= 5 Norm= 1.59D-06 Max= 2.50D-07 + Root I= 6 Norm= 9.83D-07 Max= 1.40D-07 + Root I= 7 Norm= 7.63D-07 Max= 1.13D-07 + Root I= 8 Norm= 2.22D-06 Max= 4.77D-07 + Root I= 9 Norm= 2.98D-07 Max= 5.10D-08 + Root I= 10 Norm= 2.95D-07 Max= 4.82D-08 + New vectors created: 5 + + Right Eigenvector. + + Vector Nr. 98 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 99 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 100 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 101 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 102 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 102, NOld= 97, NNew= 5 + Right eigenvalues (eV) at iteration 10 + Root 1 = 9.641498529985 + Root 2 = 9.643748653680 + Root 3 = 12.799604388901 + Root 4 = 12.799685500542 + Root 5 = 16.091406152242 + Root 6 = 16.254261371352 + Root 7 = 16.254261371352 + Root 8 = 16.298493124663 + Root 9 = 16.365935958523 + Root 10 = 16.365935958995 + Norms of the Right Residuals + Root I= 1 Norm= 1.88D-07 Max= 2.30D-08 + Root I= 2 Norm= 5.97D-06 Max= 9.49D-07 + Root I= 3 Norm= 1.39D-06 Max= 3.49D-07 + Root I= 4 Norm= 1.91D-07 Max= 2.74D-08 + Root I= 5 Norm= 1.59D-06 Max= 2.50D-07 + Root I= 6 Norm= 3.52D-07 Max= 3.48D-08 + Root I= 7 Norm= 4.17D-07 Max= 4.20D-08 + Root I= 8 Norm= 2.22D-06 Max= 4.77D-07 + Root I= 9 Norm= 3.55D-07 Max= 3.71D-08 + Root I= 10 Norm= 3.70D-07 Max= 3.55D-08 + New vectors created: 4 + + Right Eigenvector. + + Vector Nr. 103 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 104 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 105 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 106 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 106, NOld= 102, NNew= 4 + Right eigenvalues (eV) at iteration 11 + Root 1 = 9.641498529985 + Root 2 = 9.643748653680 + Root 3 = 12.799604388901 + Root 4 = 12.799685500542 + Root 5 = 16.091406152242 + Root 6 = 16.254261342889 + Root 7 = 16.254261351640 + Root 8 = 16.298493124663 + Root 9 = 16.365935954858 + Root 10 = 16.365935958291 + Norms of the Right Residuals + Root I= 1 Norm= 1.88D-07 Max= 2.30D-08 + Root I= 2 Norm= 5.97D-06 Max= 9.49D-07 + Root I= 3 Norm= 1.39D-06 Max= 3.49D-07 + Root I= 4 Norm= 1.91D-07 Max= 2.74D-08 + Root I= 5 Norm= 1.59D-06 Max= 2.50D-07 + Root I= 6 Norm= 1.37D-07 Max= 1.81D-08 + Root I= 7 Norm= 2.27D-07 Max= 3.26D-08 + Root I= 8 Norm= 2.22D-06 Max= 4.77D-07 + Root I= 9 Norm= 1.37D-07 Max= 1.70D-08 + Root I= 10 Norm= 2.01D-07 Max= 2.18D-08 + New vectors created: 3 + + Right Eigenvector. + + Vector Nr. 107 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 108 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Vector Nr. 109 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 109, NOld= 106, NNew= 3 + Right eigenvalues (eV) at iteration 12 + Root 1 = 9.641498529985 + Root 2 = 9.643748653680 + Root 3 = 12.799604388901 + Root 4 = 12.799685500542 + Root 5 = 16.091406152242 + Root 6 = 16.254261341186 + Root 7 = 16.254261346548 + Root 8 = 16.298493124663 + Root 9 = 16.365935954812 + Root 10 = 16.365935956079 + Norms of the Right Residuals + Root I= 1 Norm= 1.88D-07 Max= 2.30D-08 + Root I= 2 Norm= 5.97D-06 Max= 9.49D-07 + Root I= 3 Norm= 1.39D-06 Max= 3.49D-07 + Root I= 4 Norm= 1.91D-07 Max= 2.74D-08 + Root I= 5 Norm= 1.59D-06 Max= 2.50D-07 + Root I= 6 Norm= 1.34D-07 Max= 1.81D-08 + Root I= 7 Norm= 1.94D-07 Max= 2.73D-08 + Root I= 8 Norm= 2.22D-06 Max= 4.77D-07 + Root I= 9 Norm= 1.36D-07 Max= 1.51D-08 + Root I= 10 Norm= 1.96D-07 Max= 2.38D-08 + New vectors created: 1 + + Right Eigenvector. + + Vector Nr. 110 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 110, NOld= 109, NNew= 1 + Right eigenvalues (eV) at iteration 13 + Root 1 = 9.641498529985 + Root 2 = 9.643748653680 + Root 3 = 12.799604388901 + Root 4 = 12.799685500542 + Root 5 = 16.091406152242 + Root 6 = 16.254261341290 + Root 7 = 16.254261343426 + Root 8 = 16.298493124663 + Root 9 = 16.365935954816 + Root 10 = 16.365935956133 + Norms of the Right Residuals + Root I= 1 Norm= 1.88D-07 Max= 2.30D-08 + Root I= 2 Norm= 5.97D-06 Max= 9.49D-07 + Root I= 3 Norm= 1.39D-06 Max= 3.49D-07 + Root I= 4 Norm= 1.91D-07 Max= 2.74D-08 + Root I= 5 Norm= 1.59D-06 Max= 2.50D-07 + Root I= 6 Norm= 1.40D-07 Max= 1.94D-08 + Root I= 7 Norm= 1.86D-07 Max= 2.71D-08 + Root I= 8 Norm= 2.22D-06 Max= 4.77D-07 + Root I= 9 Norm= 1.36D-07 Max= 1.53D-08 + Root I= 10 Norm= 1.95D-07 Max= 2.34D-08 + New vectors created: 1 + + Right Eigenvector. + + Vector Nr. 111 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Actual subspace dimension: NDim= 111, NOld= 110, NNew= 1 + Right eigenvalues (eV) at iteration 14 + Root 1 = 9.641498529985 + Root 2 = 9.643748653680 + Root 3 = 12.799604388901 + Root 4 = 12.799685500542 + Root 5 = 16.091406152242 + Root 6 = 16.254261341303 + Root 7 = 16.254261343442 + Root 8 = 16.298493124663 + Root 9 = 16.365935954816 + Root 10 = 16.365935956134 + Norms of the Right Residuals + Root I= 1 Norm= 1.88D-07 Max= 2.30D-08 + Root I= 2 Norm= 5.97D-06 Max= 9.49D-07 + Root I= 3 Norm= 1.39D-06 Max= 3.49D-07 + Root I= 4 Norm= 1.91D-07 Max= 2.74D-08 + Root I= 5 Norm= 1.59D-06 Max= 2.50D-07 + Root I= 6 Norm= 1.40D-07 Max= 1.95D-08 + Root I= 7 Norm= 1.82D-07 Max= 2.69D-08 + Root I= 8 Norm= 2.22D-06 Max= 4.77D-07 + Root I= 9 Norm= 1.36D-07 Max= 1.53D-08 + Root I= 10 Norm= 1.95D-07 Max= 2.34D-08 + New vectors created: 0 + Final Eigenvalues for Irrep 1: + Root Hartree eV nm + 1 0.354318566796 9.641498529985 128.594312550494 + 2 0.354401257324 9.643748653680 128.564308335313 + 3 0.470376826645 12.799604388901 96.865640354880 + 4 0.470379807443 12.799685500542 96.865026517060 + 5 0.591348320789 16.091406152242 77.049939805741 + 6 0.597333139124 16.254261341303 76.277958707941 + 7 0.597333139203 16.254261343442 76.277958697904 + 8 0.598958627324 16.298493124663 76.070951218422 + 9 0.601437105835 16.365935954816 75.757468368632 + 10 0.601437105883 16.365935956134 75.757468362531 + + ============================================== + + EOM-CCSD transition properties + + ============================================== + + Excitation energies and oscillator strengths: + + ---------------------------------------------- + Excited State 1: Singlet-A 9.6415 eV 128.59 nm f=? + Right Eigenvector + Alpha Singles Amplitudes + I SymI A SymA Value + 1 1 2 1 -0.635440 + Beta Singles Amplitudes + I SymI A SymA Value + 1 1 2 1 -0.635440 + Alpha-Beta Doubles Amplitudes + I SymI J SymJ A SymA B SymB Value + 1 1 1 1 2 1 3 1 0.290124 + 1 1 1 1 3 1 2 1 0.290124 + + ---------------------------------------------- + Excited State 2: Singlet-A 9.6437 eV 128.56 nm f=? + Right Eigenvector + Alpha Singles Amplitudes + I SymI A SymA Value + 1 1 3 1 -0.220846 + Beta Singles Amplitudes + I SymI A SymA Value + 1 1 3 1 -0.220846 + Alpha-Beta Doubles Amplitudes + I SymI J SymJ A SymA B SymB Value + 1 1 1 1 2 1 2 1 0.940930 + + ---------------------------------------------- + Excited State 3: Singlet-A 12.7996 eV 96.87 nm f=? + Right Eigenvector + Alpha Singles Amplitudes + I SymI A SymA Value + 1 1 3 1 0.481845 + Beta Singles Amplitudes + I SymI A SymA Value + 1 1 3 1 0.481845 + Alpha-Beta Doubles Amplitudes + I SymI J SymJ A SymA B SymB Value + 1 1 1 1 2 1 2 1 0.273971 + 1 1 1 1 2 1 4 1 0.452624 + 1 1 1 1 4 1 2 1 0.452624 + 1 1 1 1 4 1 4 1 -0.154080 + + ---------------------------------------------- + Excited State 4: Singlet-A 12.7997 eV 96.87 nm f=? + Right Eigenvector + Alpha Singles Amplitudes + I SymI A SymA Value + 1 1 2 1 -0.124888 + 1 1 4 1 -0.486426 + Beta Singles Amplitudes + I SymI A SymA Value + 1 1 2 1 -0.124888 + 1 1 4 1 -0.486426 + Alpha-Beta Doubles Amplitudes + I SymI J SymJ A SymA B SymB Value + 1 1 1 1 2 1 3 1 -0.479651 + 1 1 1 1 3 1 2 1 -0.479651 + + ---------------------------------------------- + Excited State 5: Singlet-A 16.0914 eV 77.05 nm f=? + Right Eigenvector + Alpha Singles Amplitudes + I SymI A SymA Value + 1 1 4 1 0.174503 + 1 1 10 1 0.449657 + Beta Singles Amplitudes + I SymI A SymA Value + 1 1 4 1 0.174503 + 1 1 10 1 0.449657 + Alpha-Beta Doubles Amplitudes + I SymI J SymJ A SymA B SymB Value + 1 1 1 1 2 1 3 1 -0.155798 + 1 1 1 1 2 1 5 1 -0.480691 + 1 1 1 1 3 1 2 1 -0.155798 + 1 1 1 1 5 1 2 1 -0.480691 + + ---------------------------------------------- + Excited State 6: Singlet-A 16.2543 eV 76.28 nm f=? + Right Eigenvector + Alpha Singles Amplitudes + I SymI A SymA Value + 1 1 8 1 -0.482613 + 1 1 9 1 0.124124 + Beta Singles Amplitudes + I SymI A SymA Value + 1 1 8 1 -0.482613 + 1 1 9 1 0.124124 + Alpha-Beta Doubles Amplitudes + I SymI J SymJ A SymA B SymB Value + 1 1 1 1 2 1 6 1 0.421840 + 1 1 1 1 2 1 7 1 -0.257256 + 1 1 1 1 6 1 2 1 0.421840 + 1 1 1 1 7 1 2 1 -0.257256 + + ---------------------------------------------- + Excited State 7: Singlet-A 16.2543 eV 76.28 nm f=? + Right Eigenvector + Alpha Singles Amplitudes + I SymI A SymA Value + 1 1 8 1 -0.339004 + 1 1 9 1 -0.365237 + Beta Singles Amplitudes + I SymI A SymA Value + 1 1 8 1 -0.339004 + 1 1 9 1 -0.365237 + Alpha-Beta Doubles Amplitudes + I SymI J SymJ A SymA B SymB Value + 1 1 1 1 2 1 7 1 -0.493448 + 1 1 1 1 7 1 2 1 -0.493448 + + ---------------------------------------------- + Excited State 8: Singlet-A 16.2985 eV 76.07 nm f=? + Right Eigenvector + Alpha Singles Amplitudes + I SymI A SymA Value + 1 1 3 1 0.150742 + 1 1 5 1 0.482507 + Beta Singles Amplitudes + I SymI A SymA Value + 1 1 3 1 0.150742 + 1 1 5 1 0.482507 + Alpha-Beta Doubles Amplitudes + I SymI J SymJ A SymA B SymB Value + 1 1 1 1 2 1 2 1 0.118060 + 1 1 1 1 2 1 4 1 -0.188349 + 1 1 1 1 2 1 10 1 -0.440218 + 1 1 1 1 4 1 2 1 -0.188349 + 1 1 1 1 10 1 2 1 -0.440218 + + ---------------------------------------------- + Excited State 9: Singlet-A 16.3659 eV 75.76 nm f=? + Right Eigenvector + Alpha Singles Amplitudes + I SymI A SymA Value + 1 1 6 1 0.354045 + 1 1 7 1 0.354225 + Beta Singles Amplitudes + I SymI A SymA Value + 1 1 6 1 0.354045 + 1 1 7 1 0.354225 + Alpha-Beta Doubles Amplitudes + I SymI J SymJ A SymA B SymB Value + 1 1 1 1 2 1 9 1 0.491132 + 1 1 1 1 9 1 2 1 0.491132 + + ---------------------------------------------- + Excited State 10: Singlet-A 16.3659 eV 75.76 nm f=? + Right Eigenvector + Alpha Singles Amplitudes + I SymI A SymA Value + 1 1 6 1 0.414013 + 1 1 7 1 -0.281810 + Beta Singles Amplitudes + I SymI A SymA Value + 1 1 6 1 0.414013 + 1 1 7 1 -0.281810 + Alpha-Beta Doubles Amplitudes + I SymI J SymJ A SymA B SymB Value + 1 1 1 1 2 1 8 1 -0.481223 + 1 1 1 1 8 1 2 1 -0.481223 + Total Energy, E(EOM-CCSD) = -0.398521926560 + SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=2 NState= 10 LETran= 350. + Discarding MO integrals. + Leave Link 913 at Fri Dec 4 13:31:11 2020, MaxMem= 33554432 cpu: 8.4 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l108.exe) + Scan completed. + + Summary of the potential surface scan: + N R SCF MP2 MP3 CIS + ---- --------- ----------- 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